From 29ae7a1f4c0b93617a622fd174f29c0b2a13a003 Mon Sep 17 00:00:00 2001 From: Joshua Gabriel Date: Wed, 1 Mar 2017 15:26:42 -0500 Subject: [PATCH] update data and some bug fix for python3 installation --- benchmark-api/requirements.txt | 2 +- benchmark-view/crossfilter_app/Data/Data.csv | 23154 ++++++++++++++++- benchmark-view/crossfilter_app/main.py | 2 +- 3 files changed, 22519 insertions(+), 639 deletions(-) diff --git a/benchmark-api/requirements.txt b/benchmark-api/requirements.txt index 3cd4aa1..f548836 100644 --- a/benchmark-api/requirements.txt +++ b/benchmark-api/requirements.txt @@ -14,4 +14,4 @@ itsdangerous==0.24 #wsgiref==0.1.2 Requests==2.4.1 hurry.filesize == 0.9 -python-daemon==2.0.1 +#python-daemon==2.0.1 diff --git a/benchmark-view/crossfilter_app/Data/Data.csv b/benchmark-view/crossfilter_app/Data/Data.csv index 74601b2..dcf3c24 100644 --- a/benchmark-view/crossfilter_app/Data/Data.csv +++ b/benchmark-view/crossfilter_app/Data/Data.csv @@ -1,637 +1,22517 @@ -bz_integration,calculations_type,code,cutoff,element,exchange,k-point,property,smearing,state_equation,structure,value -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,6,B,xxx,murnaghan,bcc,302.760418279 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,6,B,xxx,murnaghan,bcc,302.760418279 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,6,a0,xxx,murnaghan,bcc,3.10828957434 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,6,a0,xxx,murnaghan,bcc,3.10828957434 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,6,dB,xxx,murnaghan,bcc,4.30572456497 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,6,dB,xxx,murnaghan,bcc,4.30572456497 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,6,e0,xxx,murnaghan,bcc,-12.2218488242 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,6,e0,xxx,murnaghan,bcc,-12.2218488242 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,8,B,xxx,murnaghan,bcc,300.993931586 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,8,a0,xxx,murnaghan,bcc,3.1107353298 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,8,dB,xxx,murnaghan,bcc,4.26289148646 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,8,e0,xxx,murnaghan,bcc,-12.2153958735 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,10,B,xxx,murnaghan,bcc,302.341747339 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,10,a0,xxx,murnaghan,bcc,3.1097442993 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,10,dB,xxx,murnaghan,bcc,4.25992587864 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,10,e0,xxx,murnaghan,bcc,-12.2148036894 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,12,B,xxx,murnaghan,bcc,301.998699162 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,12,a0,xxx,murnaghan,bcc,3.10905552671 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,12,dB,xxx,murnaghan,bcc,4.25919397107 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,12,e0,xxx,murnaghan,bcc,-12.2266336685 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,14,B,xxx,murnaghan,bcc,300.767550046 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,14,a0,xxx,murnaghan,bcc,3.10928512372 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,14,dB,xxx,murnaghan,bcc,4.33563543541 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,14,e0,xxx,murnaghan,bcc,-12.2224848074 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,16,B,xxx,murnaghan,bcc,301.756878476 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,16,a0,xxx,murnaghan,bcc,3.10889843573 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,16,dB,xxx,murnaghan,bcc,4.25385550271 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,16,e0,xxx,murnaghan,bcc,-12.2264666755 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,18,B,xxx,murnaghan,bcc,301.794342619 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,18,a0,xxx,murnaghan,bcc,3.1089967622 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,18,dB,xxx,murnaghan,bcc,4.252385877 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,18,e0,xxx,murnaghan,bcc,-12.22577991 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,20,B,xxx,murnaghan,bcc,301.830570992 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,20,a0,xxx,murnaghan,bcc,3.1089445284 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,20,dB,xxx,murnaghan,bcc,4.2722996174 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,20,e0,xxx,murnaghan,bcc,-12.2263066083 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,22,B,xxx,murnaghan,bcc,301.637244067 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,22,a0,xxx,murnaghan,bcc,3.10895591188 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,22,dB,xxx,murnaghan,bcc,4.25842475539 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,22,e0,xxx,murnaghan,bcc,-12.2263888723 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,24,B,xxx,murnaghan,bcc,301.743062862 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,24,a0,xxx,murnaghan,bcc,3.10891075038 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,24,dB,xxx,murnaghan,bcc,4.26712859106 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,24,e0,xxx,murnaghan,bcc,-12.2262042973 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,26,B,xxx,murnaghan,bcc,301.838343886 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,26,a0,xxx,murnaghan,bcc,3.10896898597 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,26,dB,xxx,murnaghan,bcc,4.23592703191 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,26,e0,xxx,murnaghan,bcc,-12.2266253401 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,28,B,xxx,murnaghan,bcc,301.708514716 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,28,a0,xxx,murnaghan,bcc,3.10896285901 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,28,dB,xxx,murnaghan,bcc,4.25624785026 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,28,e0,xxx,murnaghan,bcc,-12.2263005195 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,30,B,xxx,murnaghan,bcc,301.784243576 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,30,a0,xxx,murnaghan,bcc,3.1089292849 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,30,dB,xxx,murnaghan,bcc,4.25194825444 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,30,e0,xxx,murnaghan,bcc,-12.2265866525 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,32,B,xxx,murnaghan,bcc,301.748663083 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,32,a0,xxx,murnaghan,bcc,3.10895896904 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,32,dB,xxx,murnaghan,bcc,4.25436793579 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,32,e0,xxx,murnaghan,bcc,-12.2264969414 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,34,B,xxx,murnaghan,bcc,301.697312918 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,34,a0,xxx,murnaghan,bcc,3.10894043631 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,34,dB,xxx,murnaghan,bcc,4.2538963223 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,34,e0,xxx,murnaghan,bcc,-12.2264751676 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,36,B,xxx,murnaghan,bcc,301.737306623 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,36,a0,xxx,murnaghan,bcc,3.10894076026 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,36,dB,xxx,murnaghan,bcc,4.26008905211 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,36,e0,xxx,murnaghan,bcc,-12.2265582224 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,38,B,xxx,murnaghan,bcc,301.736351744 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,38,a0,xxx,murnaghan,bcc,3.10893809169 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,38,dB,xxx,murnaghan,bcc,4.25464849238 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,38,e0,xxx,murnaghan,bcc,-12.2265020006 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,40,B,xxx,murnaghan,bcc,301.775542793 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,40,a0,xxx,murnaghan,bcc,3.10895354335 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,40,dB,xxx,murnaghan,bcc,4.2495958959 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,40,e0,xxx,murnaghan,bcc,-12.2265803505 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,44,B,xxx,murnaghan,bcc,301.763505444 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,44,a0,xxx,murnaghan,bcc,3.10893431016 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,44,dB,xxx,murnaghan,bcc,4.25963610614 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,44,e0,xxx,murnaghan,bcc,-12.2265697488 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,46,B,xxx,murnaghan,bcc,301.760895932 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,46,a0,xxx,murnaghan,bcc,3.10895301404 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,46,dB,xxx,murnaghan,bcc,4.25316616245 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,46,e0,xxx,murnaghan,bcc,-12.226546575 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,48,B,xxx,murnaghan,bcc,301.713911749 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,48,a0,xxx,murnaghan,bcc,3.10894186257 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,48,dB,xxx,murnaghan,bcc,4.2573381073 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,48,e0,xxx,murnaghan,bcc,-12.2265254736 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,50,B,xxx,murnaghan,bcc,301.758273791 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,50,a0,xxx,murnaghan,bcc,3.10894359221 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,50,dB,xxx,murnaghan,bcc,4.25260454575 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,50,e0,xxx,murnaghan,bcc,-12.2265700546 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,52,B,xxx,murnaghan,bcc,301.733958398 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,52,a0,xxx,murnaghan,bcc,3.10894584368 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,52,dB,xxx,murnaghan,bcc,4.25279262184 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,52,e0,xxx,murnaghan,bcc,-12.2265405885 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,54,B,xxx,murnaghan,bcc,301.760211569 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,54,a0,xxx,murnaghan,bcc,3.10894437642 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,54,dB,xxx,murnaghan,bcc,4.25861657142 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,54,e0,xxx,murnaghan,bcc,-12.2265673486 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,56,B,xxx,murnaghan,bcc,301.736781445 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,56,a0,xxx,murnaghan,bcc,3.10894749323 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,56,dB,xxx,murnaghan,bcc,4.25234137923 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,56,e0,xxx,murnaghan,bcc,-12.2265416626 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,58,B,xxx,murnaghan,bcc,301.762320909 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,58,a0,xxx,murnaghan,bcc,3.10893792491 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,58,dB,xxx,murnaghan,bcc,4.26320175911 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,58,e0,xxx,murnaghan,bcc,-12.2265620027 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,60,B,xxx,murnaghan,bcc,301.76216774 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,60,a0,xxx,murnaghan,bcc,3.10895181617 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,60,dB,xxx,murnaghan,bcc,4.25365949052 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,60,e0,xxx,murnaghan,bcc,-12.2265542225 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,62,B,xxx,murnaghan,bcc,301.730727246 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,62,a0,xxx,murnaghan,bcc,3.10894257847 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,62,dB,xxx,murnaghan,bcc,4.25926075702 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,62,e0,xxx,murnaghan,bcc,-12.2265465247 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,64,B,xxx,murnaghan,bcc,301.754553244 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,64,a0,xxx,murnaghan,bcc,3.10894458844 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,64,dB,xxx,murnaghan,bcc,4.25224299885 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,64,e0,xxx,murnaghan,bcc,-12.2265666522 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,66,B,xxx,murnaghan,bcc,301.750898782 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,66,a0,xxx,murnaghan,bcc,3.10894759458 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,66,dB,xxx,murnaghan,bcc,4.25559997152 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,66,e0,xxx,murnaghan,bcc,-12.2265507168 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,70,B,xxx,murnaghan,bcc,301.747296671 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,70,a0,xxx,murnaghan,bcc,3.10894260461 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,70,dB,xxx,murnaghan,bcc,4.26093768994 -TetraBloechl,PseudoPot,VASP,550,Mo,Ca,70,e0,xxx,murnaghan,bcc,-12.226553474 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,8,B,xxx,murnaghan,bcc,270.061286184 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,8,B,xxx,murnaghan,bcc,270.061255716 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,8,a0,xxx,murnaghan,bcc,3.15253583102 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,8,a0,xxx,murnaghan,bcc,3.15253582123 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,8,dB,xxx,murnaghan,bcc,3.8979782028 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,8,dB,xxx,murnaghan,bcc,3.89800561344 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,8,e0,xxx,murnaghan,bcc,-10.9406374537 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,8,e0,xxx,murnaghan,bcc,-10.9406374534 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,10,B,xxx,murnaghan,bcc,268.844136898 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,10,B,xxx,murnaghan,bcc,268.844136898 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,10,a0,xxx,murnaghan,bcc,3.15208534616 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,10,a0,xxx,murnaghan,bcc,3.15208534616 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,10,dB,xxx,murnaghan,bcc,3.23651014966 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,10,dB,xxx,murnaghan,bcc,3.23651014966 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,10,e0,xxx,murnaghan,bcc,-10.9387486411 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,10,e0,xxx,murnaghan,bcc,-10.9387486411 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,12,B,xxx,murnaghan,bcc,269.261068888 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,12,a0,xxx,murnaghan,bcc,3.15084583825 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,12,dB,xxx,murnaghan,bcc,4.17018076042 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,12,e0,xxx,murnaghan,bcc,-10.9496090709 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,14,B,xxx,murnaghan,bcc,268.294378268 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,14,a0,xxx,murnaghan,bcc,3.15127227311 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,14,dB,xxx,murnaghan,bcc,4.16454905771 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,14,e0,xxx,murnaghan,bcc,-10.9458488013 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,16,B,xxx,murnaghan,bcc,268.316815983 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,16,a0,xxx,murnaghan,bcc,3.15074385785 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,16,dB,xxx,murnaghan,bcc,4.28851809168 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,16,e0,xxx,murnaghan,bcc,-10.9492476131 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,18,B,xxx,murnaghan,bcc,268.354211047 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,18,a0,xxx,murnaghan,bcc,3.15083820162 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,18,dB,xxx,murnaghan,bcc,4.28042666565 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,18,e0,xxx,murnaghan,bcc,-10.9486945364 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,20,B,xxx,murnaghan,bcc,268.254235544 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,20,a0,xxx,murnaghan,bcc,3.15079520102 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,20,dB,xxx,murnaghan,bcc,4.28826098225 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,20,e0,xxx,murnaghan,bcc,-10.9491457052 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,22,B,xxx,murnaghan,bcc,268.246806567 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,22,a0,xxx,murnaghan,bcc,3.15082607879 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,22,dB,xxx,murnaghan,bcc,4.26201549709 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,22,e0,xxx,murnaghan,bcc,-10.9492547943 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,24,B,xxx,murnaghan,bcc,268.0785182 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,24,a0,xxx,murnaghan,bcc,3.1507866739 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,24,dB,xxx,murnaghan,bcc,4.29403520463 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,24,e0,xxx,murnaghan,bcc,-10.9490142572 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,26,B,xxx,murnaghan,bcc,268.384261862 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,26,a0,xxx,murnaghan,bcc,3.1507893706 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,26,dB,xxx,murnaghan,bcc,4.2996395469 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,26,e0,xxx,murnaghan,bcc,-10.9494801233 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,28,B,xxx,murnaghan,bcc,268.21034333 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,28,a0,xxx,murnaghan,bcc,3.15081620689 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,28,dB,xxx,murnaghan,bcc,4.30922460526 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,28,e0,xxx,murnaghan,bcc,-10.9491702799 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,30,B,xxx,murnaghan,bcc,268.282669888 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,30,a0,xxx,murnaghan,bcc,3.15076950071 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,30,dB,xxx,murnaghan,bcc,4.29658518761 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,30,e0,xxx,murnaghan,bcc,-10.9494046575 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,32,B,xxx,murnaghan,bcc,268.321616091 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,32,a0,xxx,murnaghan,bcc,3.15080234007 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,32,dB,xxx,murnaghan,bcc,4.29598696144 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,32,e0,xxx,murnaghan,bcc,-10.9493589827 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,34,B,xxx,murnaghan,bcc,268.145428294 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,34,a0,xxx,murnaghan,bcc,3.15080630674 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,34,dB,xxx,murnaghan,bcc,4.29179409791 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,34,e0,xxx,murnaghan,bcc,-10.9493201206 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,36,B,xxx,murnaghan,bcc,268.244168454 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,36,a0,xxx,murnaghan,bcc,3.15079626514 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,36,dB,xxx,murnaghan,bcc,4.28670541682 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,36,e0,xxx,murnaghan,bcc,-10.9494011091 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,38,B,xxx,murnaghan,bcc,268.240246862 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,38,a0,xxx,murnaghan,bcc,3.15079533388 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,38,dB,xxx,murnaghan,bcc,4.29235484003 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,38,e0,xxx,murnaghan,bcc,-10.9493441936 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,40,B,xxx,murnaghan,bcc,268.309363694 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,40,a0,xxx,murnaghan,bcc,3.15079392471 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,40,dB,xxx,murnaghan,bcc,4.28857761614 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,40,e0,xxx,murnaghan,bcc,-10.9494297577 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,48,B,xxx,murnaghan,bcc,268.240168294 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,48,a0,xxx,murnaghan,bcc,3.15080335514 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,48,dB,xxx,murnaghan,bcc,4.28641892308 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,48,e0,xxx,murnaghan,bcc,-10.9493726768 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,50,B,xxx,murnaghan,bcc,268.270730841 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,50,a0,xxx,murnaghan,bcc,3.15079107989 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,50,dB,xxx,murnaghan,bcc,4.29158723385 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,50,e0,xxx,murnaghan,bcc,-10.9494126619 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,52,B,xxx,murnaghan,bcc,268.287804005 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,52,a0,xxx,murnaghan,bcc,3.15079741559 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,52,dB,xxx,murnaghan,bcc,4.2909846479 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,52,e0,xxx,murnaghan,bcc,-10.9493901605 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,54,B,xxx,murnaghan,bcc,268.239254735 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,54,a0,xxx,murnaghan,bcc,3.15079679773 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,54,dB,xxx,murnaghan,bcc,4.2915549462 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,54,e0,xxx,murnaghan,bcc,-10.9494100937 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,56,B,xxx,murnaghan,bcc,268.271294457 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,56,a0,xxx,murnaghan,bcc,3.15079809353 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,56,dB,xxx,murnaghan,bcc,4.28970251507 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,56,e0,xxx,murnaghan,bcc,-10.949389693 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,58,B,xxx,murnaghan,bcc,268.229959101 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,58,a0,xxx,murnaghan,bcc,3.15079530145 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,58,dB,xxx,murnaghan,bcc,4.290816732 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,58,e0,xxx,murnaghan,bcc,-10.9494010879 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,60,B,xxx,murnaghan,bcc,268.296040909 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,60,a0,xxx,murnaghan,bcc,3.15079645847 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,60,dB,xxx,murnaghan,bcc,4.29480123108 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,60,e0,xxx,murnaghan,bcc,-10.9494050764 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,62,B,xxx,murnaghan,bcc,268.25563642 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,62,a0,xxx,murnaghan,bcc,3.15080136873 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,62,dB,xxx,murnaghan,bcc,4.28278620786 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,62,e0,xxx,murnaghan,bcc,-10.9493920425 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,64,B,xxx,murnaghan,bcc,268.27471696 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,64,a0,xxx,murnaghan,bcc,3.15079131365 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,64,dB,xxx,murnaghan,bcc,4.29577279269 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,64,e0,xxx,murnaghan,bcc,-10.949409316 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,66,B,xxx,murnaghan,bcc,268.278468335 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,66,a0,xxx,murnaghan,bcc,3.15079835282 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,66,dB,xxx,murnaghan,bcc,4.29181336277 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,66,e0,xxx,murnaghan,bcc,-10.949399165 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,68,B,xxx,murnaghan,bcc,268.243704268 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,68,a0,xxx,murnaghan,bcc,3.15079598137 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,68,dB,xxx,murnaghan,bcc,4.29362877161 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,68,e0,xxx,murnaghan,bcc,-10.9494045591 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,70,B,xxx,murnaghan,bcc,268.26652391 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,70,a0,xxx,murnaghan,bcc,3.15079686589 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,70,dB,xxx,murnaghan,bcc,4.29066059855 -TetraBloechl,PseudoPot,VASP,550,Mo,Pe,70,e0,xxx,murnaghan,bcc,-10.9493990559 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,8,B,xxx,murnaghan,bcc,259.267023593 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,8,B,xxx,murnaghan,bcc,259.267023593 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,8,a0,xxx,murnaghan,bcc,3.16578255576 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,8,a0,xxx,murnaghan,bcc,3.16578255576 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,8,dB,xxx,murnaghan,bcc,4.14536663621 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,8,dB,xxx,murnaghan,bcc,4.14536663621 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,8,e0,xxx,murnaghan,bcc,-10.3612715767 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,8,e0,xxx,murnaghan,bcc,-10.3612715767 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,10,B,xxx,murnaghan,bcc,260.223617012 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,10,B,xxx,murnaghan,bcc,260.223617012 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,10,a0,xxx,murnaghan,bcc,3.16527477936 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,10,a0,xxx,murnaghan,bcc,3.16527477936 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,10,dB,xxx,murnaghan,bcc,3.69452428277 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,10,dB,xxx,murnaghan,bcc,3.69452428277 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,10,e0,xxx,murnaghan,bcc,-10.3592983713 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,10,e0,xxx,murnaghan,bcc,-10.3592983713 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,12,B,xxx,murnaghan,bcc,258.038625758 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,12,B,xxx,murnaghan,bcc,258.038625758 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,12,a0,xxx,murnaghan,bcc,3.16421353209 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,12,a0,xxx,murnaghan,bcc,3.16421353209 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,12,dB,xxx,murnaghan,bcc,4.2333445781 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,12,dB,xxx,murnaghan,bcc,4.2333445781 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,12,e0,xxx,murnaghan,bcc,-10.3697559914 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,12,e0,xxx,murnaghan,bcc,-10.3697559914 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,14,B,xxx,murnaghan,bcc,257.261500422 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,14,B,xxx,murnaghan,bcc,257.261500422 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,14,a0,xxx,murnaghan,bcc,3.16465291882 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,14,a0,xxx,murnaghan,bcc,3.16465291882 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,14,dB,xxx,murnaghan,bcc,4.22362327422 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,14,dB,xxx,murnaghan,bcc,4.22362327422 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,14,e0,xxx,murnaghan,bcc,-10.3661239306 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,14,e0,xxx,murnaghan,bcc,-10.3661239306 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,16,B,xxx,murnaghan,bcc,257.13421106 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,16,a0,xxx,murnaghan,bcc,3.16413232257 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,16,dB,xxx,murnaghan,bcc,4.33093241576 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,16,e0,xxx,murnaghan,bcc,-10.369373157 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,18,B,xxx,murnaghan,bcc,257.172870759 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,18,a0,xxx,murnaghan,bcc,3.16422861723 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,18,dB,xxx,murnaghan,bcc,4.31504602381 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,18,e0,xxx,murnaghan,bcc,-10.368849941 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,20,B,xxx,murnaghan,bcc,257.080098953 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,20,a0,xxx,murnaghan,bcc,3.16419061403 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,20,dB,xxx,murnaghan,bcc,4.3199969034 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,20,e0,xxx,murnaghan,bcc,-10.3692839055 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,22,B,xxx,murnaghan,bcc,257.090823028 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,22,a0,xxx,murnaghan,bcc,3.16421851134 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,22,dB,xxx,murnaghan,bcc,4.3076966163 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,22,e0,xxx,murnaghan,bcc,-10.369399473 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,24,B,xxx,murnaghan,bcc,256.905473084 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,24,a0,xxx,murnaghan,bcc,3.1641927692 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,24,dB,xxx,murnaghan,bcc,4.31920790917 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,24,e0,xxx,murnaghan,bcc,-10.3691565032 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,26,B,xxx,murnaghan,bcc,257.155375528 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,26,a0,xxx,murnaghan,bcc,3.16418043597 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,26,dB,xxx,murnaghan,bcc,4.33330461798 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,26,e0,xxx,murnaghan,bcc,-10.3696160723 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,28,B,xxx,murnaghan,bcc,257.003147239 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,28,a0,xxx,murnaghan,bcc,3.16421530374 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,28,dB,xxx,murnaghan,bcc,4.33685235721 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,28,e0,xxx,murnaghan,bcc,-10.3693170301 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,30,B,xxx,murnaghan,bcc,257.078326639 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,30,a0,xxx,murnaghan,bcc,3.16416382537 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,30,dB,xxx,murnaghan,bcc,4.33291639412 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,30,e0,xxx,murnaghan,bcc,-10.3695368283 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,32,B,xxx,murnaghan,bcc,257.121098601 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,32,a0,xxx,murnaghan,bcc,3.16419733959 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,32,dB,xxx,murnaghan,bcc,4.32482724608 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,32,e0,xxx,murnaghan,bcc,-10.3695010156 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,34,B,xxx,murnaghan,bcc,256.970335347 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,34,a0,xxx,murnaghan,bcc,3.16421430853 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,34,dB,xxx,murnaghan,bcc,4.30137263655 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,34,e0,xxx,murnaghan,bcc,-10.3694654502 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,36,B,xxx,murnaghan,bcc,257.09080523 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,36,a0,xxx,murnaghan,bcc,3.16419329683 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,36,dB,xxx,murnaghan,bcc,4.31181821975 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,36,e0,xxx,murnaghan,bcc,-10.3695415434 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,38,B,xxx,murnaghan,bcc,257.050886701 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,38,a0,xxx,murnaghan,bcc,3.16419370402 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,38,dB,xxx,murnaghan,bcc,4.32408456807 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,38,e0,xxx,murnaghan,bcc,-10.3694851068 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,40,B,xxx,murnaghan,bcc,257.12304935 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,40,a0,xxx,murnaghan,bcc,3.16418637269 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,40,dB,xxx,murnaghan,bcc,4.32717148633 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,40,e0,xxx,murnaghan,bcc,-10.369568378 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,52,B,xxx,murnaghan,bcc,257.111478186 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,52,a0,xxx,murnaghan,bcc,3.16419201094 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,52,dB,xxx,murnaghan,bcc,4.32196750371 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,52,e0,xxx,murnaghan,bcc,-10.3695308926 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,54,B,xxx,murnaghan,bcc,257.073859403 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,54,a0,xxx,murnaghan,bcc,3.16419275278 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,54,dB,xxx,murnaghan,bcc,4.32375683687 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,54,e0,xxx,murnaghan,bcc,-10.3695524096 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,56,B,xxx,murnaghan,bcc,257.091387332 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,56,a0,xxx,murnaghan,bcc,3.16419524604 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,56,dB,xxx,murnaghan,bcc,4.31497144932 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,56,e0,xxx,murnaghan,bcc,-10.3695289713 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,58,B,xxx,murnaghan,bcc,257.071349704 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,58,a0,xxx,murnaghan,bcc,3.16419409717 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,58,dB,xxx,murnaghan,bcc,4.31385899136 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,58,e0,xxx,murnaghan,bcc,-10.3695432801 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,60,B,xxx,murnaghan,bcc,257.10674241 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,60,a0,xxx,murnaghan,bcc,3.16419111481 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,60,dB,xxx,murnaghan,bcc,4.32415842927 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,60,e0,xxx,murnaghan,bcc,-10.3695449932 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,62,B,xxx,murnaghan,bcc,257.064700211 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,62,a0,xxx,murnaghan,bcc,3.16419511504 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,62,dB,xxx,murnaghan,bcc,4.32241555046 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,62,e0,xxx,murnaghan,bcc,-10.3695328294 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,64,B,xxx,murnaghan,bcc,257.07417025 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,64,a0,xxx,murnaghan,bcc,3.1641883192 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,64,dB,xxx,murnaghan,bcc,4.32194511273 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,64,e0,xxx,murnaghan,bcc,-10.3695471898 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,66,B,xxx,murnaghan,bcc,257.101793975 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,66,a0,xxx,murnaghan,bcc,3.16419235273 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,66,dB,xxx,murnaghan,bcc,4.32525846167 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,66,e0,xxx,murnaghan,bcc,-10.3695409512 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,68,B,xxx,murnaghan,bcc,257.084030029 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,68,a0,xxx,murnaghan,bcc,3.16419422307 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,68,dB,xxx,murnaghan,bcc,4.31766517818 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,68,e0,xxx,murnaghan,bcc,-10.3695457684 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,70,B,xxx,murnaghan,bcc,257.088024363 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,70,a0,xxx,murnaghan,bcc,3.16419322463 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,70,dB,xxx,murnaghan,bcc,4.31865751442 -TetraBloechl,PseudoPot,VASP,550,Mo,Rp,70,e0,xxx,murnaghan,bcc,-10.3695385518 -TetraBloechl,PseudoPot,VASP,550,Mo,91,6,B,xxx,murnaghan,bcc,267.090833446 -TetraBloechl,PseudoPot,VASP,550,Mo,91,6,B,xxx,murnaghan,bcc,267.090823312 -TetraBloechl,PseudoPot,VASP,550,Mo,91,6,a0,xxx,murnaghan,bcc,3.15535767054 -TetraBloechl,PseudoPot,VASP,550,Mo,91,6,a0,xxx,murnaghan,bcc,3.15535767501 -TetraBloechl,PseudoPot,VASP,550,Mo,91,6,dB,xxx,murnaghan,bcc,4.28042813151 -TetraBloechl,PseudoPot,VASP,550,Mo,91,6,dB,xxx,murnaghan,bcc,4.28041899821 -TetraBloechl,PseudoPot,VASP,550,Mo,91,6,e0,xxx,murnaghan,bcc,-10.907224561 -TetraBloechl,PseudoPot,VASP,550,Mo,91,6,e0,xxx,murnaghan,bcc,-10.9072245614 -TetraBloechl,PseudoPot,VASP,550,Mo,91,8,B,xxx,murnaghan,bcc,266.20689832 -TetraBloechl,PseudoPot,VASP,550,Mo,91,8,a0,xxx,murnaghan,bcc,3.1576709049 -TetraBloechl,PseudoPot,VASP,550,Mo,91,8,dB,xxx,murnaghan,bcc,4.25418153208 -TetraBloechl,PseudoPot,VASP,550,Mo,91,8,e0,xxx,murnaghan,bcc,-10.9037975159 -TetraBloechl,PseudoPot,VASP,550,Mo,91,10,B,xxx,murnaghan,bcc,266.408964026 -TetraBloechl,PseudoPot,VASP,550,Mo,91,10,a0,xxx,murnaghan,bcc,3.15738814965 -TetraBloechl,PseudoPot,VASP,550,Mo,91,10,dB,xxx,murnaghan,bcc,3.23665406579 -TetraBloechl,PseudoPot,VASP,550,Mo,91,10,e0,xxx,murnaghan,bcc,-10.9024160722 -TetraBloechl,PseudoPot,VASP,550,Mo,91,12,B,xxx,murnaghan,bcc,266.700683147 -TetraBloechl,PseudoPot,VASP,550,Mo,91,12,a0,xxx,murnaghan,bcc,3.15607007957 -TetraBloechl,PseudoPot,VASP,550,Mo,91,12,dB,xxx,murnaghan,bcc,4.29846691248 -TetraBloechl,PseudoPot,VASP,550,Mo,91,12,e0,xxx,murnaghan,bcc,-10.9134965748 -TetraBloechl,PseudoPot,VASP,550,Mo,91,14,B,xxx,murnaghan,bcc,266.117420294 -TetraBloechl,PseudoPot,VASP,550,Mo,91,14,a0,xxx,murnaghan,bcc,3.15643459633 -TetraBloechl,PseudoPot,VASP,550,Mo,91,14,dB,xxx,murnaghan,bcc,4.27541628571 -TetraBloechl,PseudoPot,VASP,550,Mo,91,14,e0,xxx,murnaghan,bcc,-10.9097003574 -TetraBloechl,PseudoPot,VASP,550,Mo,91,16,B,xxx,murnaghan,bcc,266.555014208 -TetraBloechl,PseudoPot,VASP,550,Mo,91,16,a0,xxx,murnaghan,bcc,3.15595111046 -TetraBloechl,PseudoPot,VASP,550,Mo,91,16,dB,xxx,murnaghan,bcc,4.2949164944 -TetraBloechl,PseudoPot,VASP,550,Mo,91,16,e0,xxx,murnaghan,bcc,-10.9132253735 -TetraBloechl,PseudoPot,VASP,550,Mo,91,18,B,xxx,murnaghan,bcc,266.598732973 -TetraBloechl,PseudoPot,VASP,550,Mo,91,18,a0,xxx,murnaghan,bcc,3.15604791814 -TetraBloechl,PseudoPot,VASP,550,Mo,91,18,dB,xxx,murnaghan,bcc,4.30821775292 -TetraBloechl,PseudoPot,VASP,550,Mo,91,18,e0,xxx,murnaghan,bcc,-10.9126501041 -TetraBloechl,PseudoPot,VASP,550,Mo,91,20,B,xxx,murnaghan,bcc,266.50584799 -TetraBloechl,PseudoPot,VASP,550,Mo,91,20,a0,xxx,murnaghan,bcc,3.15599340233 -TetraBloechl,PseudoPot,VASP,550,Mo,91,20,dB,xxx,murnaghan,bcc,4.32183836164 -TetraBloechl,PseudoPot,VASP,550,Mo,91,20,e0,xxx,murnaghan,bcc,-10.9131098545 -TetraBloechl,PseudoPot,VASP,550,Mo,91,22,B,xxx,murnaghan,bcc,266.371927441 -TetraBloechl,PseudoPot,VASP,550,Mo,91,22,a0,xxx,murnaghan,bcc,3.15602745868 -TetraBloechl,PseudoPot,VASP,550,Mo,91,22,dB,xxx,murnaghan,bcc,4.28539449962 -TetraBloechl,PseudoPot,VASP,550,Mo,91,22,e0,xxx,murnaghan,bcc,-10.9131971676 -TetraBloechl,PseudoPot,VASP,550,Mo,91,24,B,xxx,murnaghan,bcc,266.384169858 -TetraBloechl,PseudoPot,VASP,550,Mo,91,24,a0,xxx,murnaghan,bcc,3.15599094112 -TetraBloechl,PseudoPot,VASP,550,Mo,91,24,dB,xxx,murnaghan,bcc,4.31703976445 -TetraBloechl,PseudoPot,VASP,550,Mo,91,24,e0,xxx,murnaghan,bcc,-10.912996223 -TetraBloechl,PseudoPot,VASP,550,Mo,91,26,B,xxx,murnaghan,bcc,266.628027161 -TetraBloechl,PseudoPot,VASP,550,Mo,91,26,a0,xxx,murnaghan,bcc,3.15600264956 -TetraBloechl,PseudoPot,VASP,550,Mo,91,26,dB,xxx,murnaghan,bcc,4.31436127659 -TetraBloechl,PseudoPot,VASP,550,Mo,91,26,e0,xxx,murnaghan,bcc,-10.9134369888 -TetraBloechl,PseudoPot,VASP,550,Mo,91,28,B,xxx,murnaghan,bcc,266.540575934 -TetraBloechl,PseudoPot,VASP,550,Mo,91,28,a0,xxx,murnaghan,bcc,3.1560267181 -TetraBloechl,PseudoPot,VASP,550,Mo,91,28,dB,xxx,murnaghan,bcc,4.30636379135 -TetraBloechl,PseudoPot,VASP,550,Mo,91,28,e0,xxx,murnaghan,bcc,-10.9131262779 -TetraBloechl,PseudoPot,VASP,550,Mo,91,30,B,xxx,murnaghan,bcc,266.532313282 -TetraBloechl,PseudoPot,VASP,550,Mo,91,30,a0,xxx,murnaghan,bcc,3.15597917932 -TetraBloechl,PseudoPot,VASP,550,Mo,91,30,dB,xxx,murnaghan,bcc,4.30777055506 -TetraBloechl,PseudoPot,VASP,550,Mo,91,30,e0,xxx,murnaghan,bcc,-10.9133689656 -TetraBloechl,PseudoPot,VASP,550,Mo,91,32,B,xxx,murnaghan,bcc,266.581997857 -TetraBloechl,PseudoPot,VASP,550,Mo,91,32,a0,xxx,murnaghan,bcc,3.15601275696 -TetraBloechl,PseudoPot,VASP,550,Mo,91,32,dB,xxx,murnaghan,bcc,4.30698238869 -TetraBloechl,PseudoPot,VASP,550,Mo,91,32,e0,xxx,murnaghan,bcc,-10.9133150479 -TetraBloechl,PseudoPot,VASP,550,Mo,91,34,B,xxx,murnaghan,bcc,266.414554148 -TetraBloechl,PseudoPot,VASP,550,Mo,91,34,a0,xxx,murnaghan,bcc,3.15601762402 -TetraBloechl,PseudoPot,VASP,550,Mo,91,34,dB,xxx,murnaghan,bcc,4.29904709012 -TetraBloechl,PseudoPot,VASP,550,Mo,91,34,e0,xxx,murnaghan,bcc,-10.9132980598 -TetraBloechl,PseudoPot,VASP,550,Mo,91,36,B,xxx,murnaghan,bcc,266.508075412 -TetraBloechl,PseudoPot,VASP,550,Mo,91,36,a0,xxx,murnaghan,bcc,3.15599957015 -TetraBloechl,PseudoPot,VASP,550,Mo,91,36,dB,xxx,murnaghan,bcc,4.30600939289 -TetraBloechl,PseudoPot,VASP,550,Mo,91,36,e0,xxx,murnaghan,bcc,-10.9133611826 -TetraBloechl,PseudoPot,VASP,550,Mo,91,38,B,xxx,murnaghan,bcc,266.492861636 -TetraBloechl,PseudoPot,VASP,550,Mo,91,38,a0,xxx,murnaghan,bcc,3.15600428134 -TetraBloechl,PseudoPot,VASP,550,Mo,91,38,dB,xxx,murnaghan,bcc,4.30465349662 -TetraBloechl,PseudoPot,VASP,550,Mo,91,38,e0,xxx,murnaghan,bcc,-10.9133095177 -TetraBloechl,PseudoPot,VASP,550,Mo,91,40,B,xxx,murnaghan,bcc,266.541469445 -TetraBloechl,PseudoPot,VASP,550,Mo,91,40,a0,xxx,murnaghan,bcc,3.15600312065 -TetraBloechl,PseudoPot,VASP,550,Mo,91,40,dB,xxx,murnaghan,bcc,4.30124674015 -TetraBloechl,PseudoPot,VASP,550,Mo,91,40,e0,xxx,murnaghan,bcc,-10.9133855734 -TetraBloechl,PseudoPot,VASP,550,Mo,91,44,B,xxx,murnaghan,bcc,266.471512308 -TetraBloechl,PseudoPot,VASP,550,Mo,91,44,a0,xxx,murnaghan,bcc,3.15599548931 -TetraBloechl,PseudoPot,VASP,550,Mo,91,44,dB,xxx,murnaghan,bcc,4.30847517704 -TetraBloechl,PseudoPot,VASP,550,Mo,91,44,e0,xxx,murnaghan,bcc,-10.9133651698 -TetraBloechl,PseudoPot,VASP,550,Mo,91,46,B,xxx,murnaghan,bcc,266.545802163 -TetraBloechl,PseudoPot,VASP,550,Mo,91,46,a0,xxx,murnaghan,bcc,3.15600569723 -TetraBloechl,PseudoPot,VASP,550,Mo,91,46,dB,xxx,murnaghan,bcc,4.30881223782 -TetraBloechl,PseudoPot,VASP,550,Mo,91,46,e0,xxx,murnaghan,bcc,-10.9133591271 -TetraBloechl,PseudoPot,VASP,550,Mo,91,48,B,xxx,murnaghan,bcc,266.475639425 -TetraBloechl,PseudoPot,VASP,550,Mo,91,48,a0,xxx,murnaghan,bcc,3.15601033677 -TetraBloechl,PseudoPot,VASP,550,Mo,91,48,dB,xxx,murnaghan,bcc,4.29960066114 -TetraBloechl,PseudoPot,VASP,550,Mo,91,48,e0,xxx,murnaghan,bcc,-10.9133356594 -TetraBloechl,PseudoPot,VASP,550,Mo,91,50,B,xxx,murnaghan,bcc,266.523435948 -TetraBloechl,PseudoPot,VASP,550,Mo,91,50,a0,xxx,murnaghan,bcc,3.15599791398 -TetraBloechl,PseudoPot,VASP,550,Mo,91,50,dB,xxx,murnaghan,bcc,4.30704415138 -TetraBloechl,PseudoPot,VASP,550,Mo,91,50,e0,xxx,murnaghan,bcc,-10.913373565 -TetraBloechl,PseudoPot,VASP,550,Mo,91,52,B,xxx,murnaghan,bcc,266.527619386 -TetraBloechl,PseudoPot,VASP,550,Mo,91,52,a0,xxx,murnaghan,bcc,3.1560066874 -TetraBloechl,PseudoPot,VASP,550,Mo,91,52,dB,xxx,murnaghan,bcc,4.30025468776 -TetraBloechl,PseudoPot,VASP,550,Mo,91,52,e0,xxx,murnaghan,bcc,-10.9133519091 -TetraBloechl,PseudoPot,VASP,550,Mo,91,54,B,xxx,murnaghan,bcc,266.507250631 -TetraBloechl,PseudoPot,VASP,550,Mo,91,54,a0,xxx,murnaghan,bcc,3.15600479054 -TetraBloechl,PseudoPot,VASP,550,Mo,91,54,dB,xxx,murnaghan,bcc,4.30128907067 -TetraBloechl,PseudoPot,VASP,550,Mo,91,54,e0,xxx,murnaghan,bcc,-10.9133720721 -TetraBloechl,PseudoPot,VASP,550,Mo,91,56,B,xxx,murnaghan,bcc,266.500552713 -TetraBloechl,PseudoPot,VASP,550,Mo,91,56,a0,xxx,murnaghan,bcc,3.15600484249 -TetraBloechl,PseudoPot,VASP,550,Mo,91,56,dB,xxx,murnaghan,bcc,4.30374168477 -TetraBloechl,PseudoPot,VASP,550,Mo,91,56,e0,xxx,murnaghan,bcc,-10.9133485739 -TetraBloechl,PseudoPot,VASP,550,Mo,91,58,B,xxx,murnaghan,bcc,266.48135459 -TetraBloechl,PseudoPot,VASP,550,Mo,91,58,a0,xxx,murnaghan,bcc,3.15600340644 -TetraBloechl,PseudoPot,VASP,550,Mo,91,58,dB,xxx,murnaghan,bcc,4.29907315951 -TetraBloechl,PseudoPot,VASP,550,Mo,91,58,e0,xxx,murnaghan,bcc,-10.9133664312 -TetraBloechl,PseudoPot,VASP,550,Mo,91,60,B,xxx,murnaghan,bcc,266.537650775 -TetraBloechl,PseudoPot,VASP,550,Mo,91,60,a0,xxx,murnaghan,bcc,3.1560072411 -TetraBloechl,PseudoPot,VASP,550,Mo,91,60,dB,xxx,murnaghan,bcc,4.29982321559 -TetraBloechl,PseudoPot,VASP,550,Mo,91,60,e0,xxx,murnaghan,bcc,-10.9133640475 -TetraBloechl,PseudoPot,VASP,550,Mo,91,62,B,xxx,murnaghan,bcc,266.504951107 -TetraBloechl,PseudoPot,VASP,550,Mo,91,62,a0,xxx,murnaghan,bcc,3.15600763399 -TetraBloechl,PseudoPot,VASP,550,Mo,91,62,dB,xxx,murnaghan,bcc,4.29688216999 -TetraBloechl,PseudoPot,VASP,550,Mo,91,62,e0,xxx,murnaghan,bcc,-10.9133558911 -TetraBloechl,PseudoPot,VASP,550,Mo,91,64,B,xxx,murnaghan,bcc,266.515369932 -TetraBloechl,PseudoPot,VASP,550,Mo,91,64,a0,xxx,murnaghan,bcc,3.15599927802 -TetraBloechl,PseudoPot,VASP,550,Mo,91,64,dB,xxx,murnaghan,bcc,4.30482021269 -TetraBloechl,PseudoPot,VASP,550,Mo,91,64,e0,xxx,murnaghan,bcc,-10.9133697974 -TetraBloechl,PseudoPot,VASP,550,Mo,91,66,B,xxx,murnaghan,bcc,266.535842004 -TetraBloechl,PseudoPot,VASP,550,Mo,91,66,a0,xxx,murnaghan,bcc,3.15600484837 -TetraBloechl,PseudoPot,VASP,550,Mo,91,66,dB,xxx,murnaghan,bcc,4.30668496011 -TetraBloechl,PseudoPot,VASP,550,Mo,91,66,e0,xxx,murnaghan,bcc,-10.9133615739 -TetraBloechl,PseudoPot,VASP,550,Mo,91,68,B,xxx,murnaghan,bcc,266.511616665 -TetraBloechl,PseudoPot,VASP,550,Mo,91,68,a0,xxx,murnaghan,bcc,3.15600532143 -TetraBloechl,PseudoPot,VASP,550,Mo,91,68,dB,xxx,murnaghan,bcc,4.3015069271 -TetraBloechl,PseudoPot,VASP,550,Mo,91,68,e0,xxx,murnaghan,bcc,-10.9133693217 -TetraBloechl,PseudoPot,VASP,550,Mo,91,70,B,xxx,murnaghan,bcc,266.508676927 -TetraBloechl,PseudoPot,VASP,550,Mo,91,70,a0,xxx,murnaghan,bcc,3.15600239519 -TetraBloechl,PseudoPot,VASP,550,Mo,91,70,dB,xxx,murnaghan,bcc,4.30511690478 -TetraBloechl,PseudoPot,VASP,550,Mo,91,70,e0,xxx,murnaghan,bcc,-10.9133588655 -TetraBloechl,PseudoPot,VASP,550,Mo,__,8,B,xxx,murnaghan,bcc,270.061255716 -TetraBloechl,PseudoPot,VASP,550,Mo,__,8,a0,xxx,murnaghan,bcc,3.15253582123 -TetraBloechl,PseudoPot,VASP,550,Mo,__,8,dB,xxx,murnaghan,bcc,3.89800561344 -TetraBloechl,PseudoPot,VASP,550,Mo,__,8,e0,xxx,murnaghan,bcc,-10.9406374534 -TetraBloechl,PseudoPot,VASP,550,Mo,__,10,B,xxx,murnaghan,bcc,268.844136898 -TetraBloechl,PseudoPot,VASP,550,Mo,__,10,a0,xxx,murnaghan,bcc,3.15208534616 -TetraBloechl,PseudoPot,VASP,550,Mo,__,10,dB,xxx,murnaghan,bcc,3.23651014966 -TetraBloechl,PseudoPot,VASP,550,Mo,__,10,e0,xxx,murnaghan,bcc,-10.9387486411 -TetraBloechl,PseudoPot,VASP,550,Mo,__,12,B,xxx,murnaghan,bcc,269.261068888 -TetraBloechl,PseudoPot,VASP,550,Mo,__,12,a0,xxx,murnaghan,bcc,3.15084583825 -TetraBloechl,PseudoPot,VASP,550,Mo,__,12,dB,xxx,murnaghan,bcc,4.17018076042 -TetraBloechl,PseudoPot,VASP,550,Mo,__,12,e0,xxx,murnaghan,bcc,-10.9496090709 -TetraBloechl,PseudoPot,VASP,550,Mo,__,14,B,xxx,murnaghan,bcc,268.294378268 -TetraBloechl,PseudoPot,VASP,550,Mo,__,14,a0,xxx,murnaghan,bcc,3.15127227311 -TetraBloechl,PseudoPot,VASP,550,Mo,__,14,dB,xxx,murnaghan,bcc,4.16454905771 -TetraBloechl,PseudoPot,VASP,550,Mo,__,14,e0,xxx,murnaghan,bcc,-10.9458488013 -TetraBloechl,PseudoPot,VASP,550,Mo,__,16,B,xxx,murnaghan,bcc,268.316815983 -TetraBloechl,PseudoPot,VASP,550,Mo,__,16,a0,xxx,murnaghan,bcc,3.15074385785 -TetraBloechl,PseudoPot,VASP,550,Mo,__,16,dB,xxx,murnaghan,bcc,4.28851809168 -TetraBloechl,PseudoPot,VASP,550,Mo,__,16,e0,xxx,murnaghan,bcc,-10.9492476131 -TetraBloechl,PseudoPot,VASP,550,Mo,__,18,B,xxx,murnaghan,bcc,268.354211047 -TetraBloechl,PseudoPot,VASP,550,Mo,__,18,a0,xxx,murnaghan,bcc,3.15083820162 -TetraBloechl,PseudoPot,VASP,550,Mo,__,18,dB,xxx,murnaghan,bcc,4.28042666565 -TetraBloechl,PseudoPot,VASP,550,Mo,__,18,e0,xxx,murnaghan,bcc,-10.9486945364 -TetraBloechl,PseudoPot,VASP,550,Mo,__,20,B,xxx,murnaghan,bcc,268.254235544 -TetraBloechl,PseudoPot,VASP,550,Mo,__,20,a0,xxx,murnaghan,bcc,3.15079520102 -TetraBloechl,PseudoPot,VASP,550,Mo,__,20,dB,xxx,murnaghan,bcc,4.28826098225 -TetraBloechl,PseudoPot,VASP,550,Mo,__,20,e0,xxx,murnaghan,bcc,-10.9491457052 -TetraBloechl,PseudoPot,VASP,550,Mo,__,22,B,xxx,murnaghan,bcc,268.246806567 -TetraBloechl,PseudoPot,VASP,550,Mo,__,22,a0,xxx,murnaghan,bcc,3.15082607879 -TetraBloechl,PseudoPot,VASP,550,Mo,__,22,dB,xxx,murnaghan,bcc,4.26201549709 -TetraBloechl,PseudoPot,VASP,550,Mo,__,22,e0,xxx,murnaghan,bcc,-10.9492547943 -TetraBloechl,PseudoPot,VASP,550,Mo,__,24,B,xxx,murnaghan,bcc,268.0785182 -TetraBloechl,PseudoPot,VASP,550,Mo,__,24,a0,xxx,murnaghan,bcc,3.1507866739 -TetraBloechl,PseudoPot,VASP,550,Mo,__,24,dB,xxx,murnaghan,bcc,4.29403520463 -TetraBloechl,PseudoPot,VASP,550,Mo,__,24,e0,xxx,murnaghan,bcc,-10.9490142572 -TetraBloechl,PseudoPot,VASP,550,Mo,__,26,B,xxx,murnaghan,bcc,268.384261862 -TetraBloechl,PseudoPot,VASP,550,Mo,__,26,a0,xxx,murnaghan,bcc,3.1507893706 -TetraBloechl,PseudoPot,VASP,550,Mo,__,26,dB,xxx,murnaghan,bcc,4.2996395469 -TetraBloechl,PseudoPot,VASP,550,Mo,__,26,e0,xxx,murnaghan,bcc,-10.9494801233 -TetraBloechl,PseudoPot,VASP,550,Mo,__,28,B,xxx,murnaghan,bcc,268.21034333 -TetraBloechl,PseudoPot,VASP,550,Mo,__,28,a0,xxx,murnaghan,bcc,3.15081620689 -TetraBloechl,PseudoPot,VASP,550,Mo,__,28,dB,xxx,murnaghan,bcc,4.30922460526 -TetraBloechl,PseudoPot,VASP,550,Mo,__,28,e0,xxx,murnaghan,bcc,-10.9491702799 -TetraBloechl,PseudoPot,VASP,550,Mo,__,30,B,xxx,murnaghan,bcc,268.282669888 -TetraBloechl,PseudoPot,VASP,550,Mo,__,30,a0,xxx,murnaghan,bcc,3.15076950071 -TetraBloechl,PseudoPot,VASP,550,Mo,__,30,dB,xxx,murnaghan,bcc,4.29658518761 -TetraBloechl,PseudoPot,VASP,550,Mo,__,30,e0,xxx,murnaghan,bcc,-10.9494046575 -TetraBloechl,PseudoPot,VASP,550,Mo,__,32,B,xxx,murnaghan,bcc,268.321616091 -TetraBloechl,PseudoPot,VASP,550,Mo,__,32,a0,xxx,murnaghan,bcc,3.15080234007 -TetraBloechl,PseudoPot,VASP,550,Mo,__,32,dB,xxx,murnaghan,bcc,4.29598696144 -TetraBloechl,PseudoPot,VASP,550,Mo,__,32,e0,xxx,murnaghan,bcc,-10.9493589827 -TetraBloechl,PseudoPot,VASP,550,Mo,__,34,B,xxx,murnaghan,bcc,268.145428294 -TetraBloechl,PseudoPot,VASP,550,Mo,__,34,a0,xxx,murnaghan,bcc,3.15080630674 -TetraBloechl,PseudoPot,VASP,550,Mo,__,34,dB,xxx,murnaghan,bcc,4.29179409791 -TetraBloechl,PseudoPot,VASP,550,Mo,__,34,e0,xxx,murnaghan,bcc,-10.9493201206 -TetraBloechl,PseudoPot,VASP,550,Mo,__,36,B,xxx,murnaghan,bcc,268.244168454 -TetraBloechl,PseudoPot,VASP,550,Mo,__,36,a0,xxx,murnaghan,bcc,3.15079626514 -TetraBloechl,PseudoPot,VASP,550,Mo,__,36,dB,xxx,murnaghan,bcc,4.28670541682 -TetraBloechl,PseudoPot,VASP,550,Mo,__,36,e0,xxx,murnaghan,bcc,-10.9494011091 -TetraBloechl,PseudoPot,VASP,550,Mo,__,38,B,xxx,murnaghan,bcc,268.240246862 -TetraBloechl,PseudoPot,VASP,550,Mo,__,38,a0,xxx,murnaghan,bcc,3.15079533388 -TetraBloechl,PseudoPot,VASP,550,Mo,__,38,dB,xxx,murnaghan,bcc,4.29235484003 -TetraBloechl,PseudoPot,VASP,550,Mo,__,38,e0,xxx,murnaghan,bcc,-10.9493441936 -TetraBloechl,PseudoPot,VASP,550,Mo,__,40,B,xxx,murnaghan,bcc,268.309363694 -TetraBloechl,PseudoPot,VASP,550,Mo,__,40,a0,xxx,murnaghan,bcc,3.15079392471 -TetraBloechl,PseudoPot,VASP,550,Mo,__,40,dB,xxx,murnaghan,bcc,4.28857761614 -TetraBloechl,PseudoPot,VASP,550,Mo,__,40,e0,xxx,murnaghan,bcc,-10.9494297577 -TetraBloechl,PseudoPot,VASP,550,Mo,__,42,B,xxx,murnaghan,bcc,268.256151122 -TetraBloechl,PseudoPot,VASP,550,Mo,__,42,a0,xxx,murnaghan,bcc,3.15080399058 -TetraBloechl,PseudoPot,VASP,550,Mo,__,42,dB,xxx,murnaghan,bcc,4.29036470435 -TetraBloechl,PseudoPot,VASP,550,Mo,__,42,e0,xxx,murnaghan,bcc,-10.949358944 -TetraBloechl,PseudoPot,VASP,550,Mo,__,44,B,xxx,murnaghan,bcc,268.213260208 -TetraBloechl,PseudoPot,VASP,550,Mo,__,44,a0,xxx,murnaghan,bcc,3.15078926478 -TetraBloechl,PseudoPot,VASP,550,Mo,__,44,dB,xxx,murnaghan,bcc,4.29509997907 -TetraBloechl,PseudoPot,VASP,550,Mo,__,44,e0,xxx,murnaghan,bcc,-10.9494003932 -TetraBloechl,PseudoPot,VASP,550,Mo,__,46,B,xxx,murnaghan,bcc,268.28587387 -TetraBloechl,PseudoPot,VASP,550,Mo,__,46,a0,xxx,murnaghan,bcc,3.15079659481 -TetraBloechl,PseudoPot,VASP,550,Mo,__,46,dB,xxx,murnaghan,bcc,4.29915950422 -TetraBloechl,PseudoPot,VASP,550,Mo,__,46,e0,xxx,murnaghan,bcc,-10.9493986115 -TetraBloechl,PseudoPot,VASP,550,Mo,__,48,B,xxx,murnaghan,bcc,268.240168294 -TetraBloechl,PseudoPot,VASP,550,Mo,__,48,a0,xxx,murnaghan,bcc,3.15080335514 -TetraBloechl,PseudoPot,VASP,550,Mo,__,48,dB,xxx,murnaghan,bcc,4.28641892308 -TetraBloechl,PseudoPot,VASP,550,Mo,__,48,e0,xxx,murnaghan,bcc,-10.9493726768 -TetraBloechl,PseudoPot,VASP,550,Mo,__,50,B,xxx,murnaghan,bcc,268.270730841 -TetraBloechl,PseudoPot,VASP,550,Mo,__,50,a0,xxx,murnaghan,bcc,3.15079107989 -TetraBloechl,PseudoPot,VASP,550,Mo,__,50,dB,xxx,murnaghan,bcc,4.29158723385 -TetraBloechl,PseudoPot,VASP,550,Mo,__,50,e0,xxx,murnaghan,bcc,-10.9494126619 -TetraBloechl,PseudoPot,VASP,550,Mo,__,52,B,xxx,murnaghan,bcc,268.287804005 -TetraBloechl,PseudoPot,VASP,550,Mo,__,52,a0,xxx,murnaghan,bcc,3.15079741559 -TetraBloechl,PseudoPot,VASP,550,Mo,__,52,dB,xxx,murnaghan,bcc,4.2909846479 -TetraBloechl,PseudoPot,VASP,550,Mo,__,52,e0,xxx,murnaghan,bcc,-10.9493901605 -TetraBloechl,PseudoPot,VASP,550,Mo,__,54,B,xxx,murnaghan,bcc,268.239254735 -TetraBloechl,PseudoPot,VASP,550,Mo,__,54,a0,xxx,murnaghan,bcc,3.15079679773 -TetraBloechl,PseudoPot,VASP,550,Mo,__,54,dB,xxx,murnaghan,bcc,4.2915549462 -TetraBloechl,PseudoPot,VASP,550,Mo,__,54,e0,xxx,murnaghan,bcc,-10.9494100937 -TetraBloechl,PseudoPot,VASP,550,Mo,__,56,B,xxx,murnaghan,bcc,268.271294457 -TetraBloechl,PseudoPot,VASP,550,Mo,__,56,a0,xxx,murnaghan,bcc,3.15079809353 -TetraBloechl,PseudoPot,VASP,550,Mo,__,56,dB,xxx,murnaghan,bcc,4.28970251507 -TetraBloechl,PseudoPot,VASP,550,Mo,__,56,e0,xxx,murnaghan,bcc,-10.949389693 -TetraBloechl,PseudoPot,VASP,550,Mo,__,58,B,xxx,murnaghan,bcc,268.229959101 -TetraBloechl,PseudoPot,VASP,550,Mo,__,58,a0,xxx,murnaghan,bcc,3.15079530145 -TetraBloechl,PseudoPot,VASP,550,Mo,__,58,dB,xxx,murnaghan,bcc,4.290816732 -TetraBloechl,PseudoPot,VASP,550,Mo,__,58,e0,xxx,murnaghan,bcc,-10.9494010879 -TetraBloechl,PseudoPot,VASP,550,Mo,__,60,B,xxx,murnaghan,bcc,268.296040909 -TetraBloechl,PseudoPot,VASP,550,Mo,__,60,a0,xxx,murnaghan,bcc,3.15079645847 -TetraBloechl,PseudoPot,VASP,550,Mo,__,60,dB,xxx,murnaghan,bcc,4.29480123108 -TetraBloechl,PseudoPot,VASP,550,Mo,__,60,e0,xxx,murnaghan,bcc,-10.9494050764 -TetraBloechl,PseudoPot,VASP,550,Mo,__,62,B,xxx,murnaghan,bcc,268.25563642 -TetraBloechl,PseudoPot,VASP,550,Mo,__,62,a0,xxx,murnaghan,bcc,3.15080136873 -TetraBloechl,PseudoPot,VASP,550,Mo,__,62,dB,xxx,murnaghan,bcc,4.28278620786 -TetraBloechl,PseudoPot,VASP,550,Mo,__,62,e0,xxx,murnaghan,bcc,-10.9493920425 -TetraBloechl,PseudoPot,VASP,550,Mo,__,64,B,xxx,murnaghan,bcc,268.27471696 -TetraBloechl,PseudoPot,VASP,550,Mo,__,64,a0,xxx,murnaghan,bcc,3.15079131365 -TetraBloechl,PseudoPot,VASP,550,Mo,__,64,dB,xxx,murnaghan,bcc,4.29577279269 -TetraBloechl,PseudoPot,VASP,550,Mo,__,64,e0,xxx,murnaghan,bcc,-10.949409316 -TetraBloechl,PseudoPot,VASP,550,Mo,__,66,B,xxx,murnaghan,bcc,268.278468335 -TetraBloechl,PseudoPot,VASP,550,Mo,__,66,a0,xxx,murnaghan,bcc,3.15079835282 -TetraBloechl,PseudoPot,VASP,550,Mo,__,66,dB,xxx,murnaghan,bcc,4.29181336277 -TetraBloechl,PseudoPot,VASP,550,Mo,__,66,e0,xxx,murnaghan,bcc,-10.949399165 -TetraBloechl,PseudoPot,VASP,550,Mo,__,68,B,xxx,murnaghan,bcc,268.243704268 -TetraBloechl,PseudoPot,VASP,550,Mo,__,68,a0,xxx,murnaghan,bcc,3.15079598137 -TetraBloechl,PseudoPot,VASP,550,Mo,__,68,dB,xxx,murnaghan,bcc,4.29362877161 -TetraBloechl,PseudoPot,VASP,550,Mo,__,68,e0,xxx,murnaghan,bcc,-10.9494045591 -TetraBloechl,PseudoPot,VASP,550,Mo,__,70,B,xxx,murnaghan,bcc,268.26652391 -TetraBloechl,PseudoPot,VASP,550,Mo,__,70,a0,xxx,murnaghan,bcc,3.15079686589 -TetraBloechl,PseudoPot,VASP,550,Mo,__,70,dB,xxx,murnaghan,bcc,4.29066059855 -TetraBloechl,PseudoPot,VASP,550,Mo,__,70,e0,xxx,murnaghan,bcc,-10.9493990559 +Unnamed: 0,bz_integration,calculations_type,code,element,exchange,extrapolate,extrapolate_err,k-point,pade_order,perc_precisions,precision,property,structure,value +0,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,64.0,1.0,5.75875504558159,-5.75875504558159,B,bcc,82.5386812725574 +1,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,216.0,1.0,9.16437241589634,-9.16437241589634,B,bcc,79.55596211598589 +2,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,512.0,1.0,0.8170034845916255,0.8170034845916255,B,bcc,88.29788402619019 +3,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,1000.0,1.0,3.065937871838308,3.065937871838308,B,bcc,90.2675532371777 +4,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,1728.0,1.0,1.2944984616470974,1.2944984616470974,B,bcc,88.71608526853893 +5,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,2744.0,1.0,1.176822699328405,1.176822699328405,B,bcc,88.61302209015854 +6,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,4096.0,1.0,0.9059791917908256,0.9059791917908256,B,bcc,88.37581102663535 +7,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,5832.0,1.0,0.7163230197826201,0.7163230197826201,B,bcc,88.20970572592195 +8,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,8000.0,1.0,0.5457780241914791,0.5457780241914791,B,bcc,88.06033843943781 +9,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,10648.0,1.0,0.4286900934788126,0.4286900934788126,B,bcc,87.95779009769394 +10,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,13824.0,1.0,0.3394636966813596,0.3394636966813596,B,bcc,87.87964353744924 +11,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,17576.0,1.0,0.2481845446002143,0.2481845446002143,B,bcc,87.79969912622995 +12,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,21952.0,1.0,0.2103000379996386,0.2103000379996386,B,bcc,87.76651899138572 +13,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,27000.0,1.0,0.1737337602269845,0.1737337602269845,B,bcc,87.73449339210742 +14,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,32768.0,1.0,0.13386914671650335,0.13386914671650335,B,bcc,87.69957903342947 +15,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,39304.0,1.0,0.12086229555325775,0.12086229555325775,B,bcc,87.68818732969038 +16,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,46656.0,1.0,0.09890690133723844,0.09890690133723844,B,bcc,87.66895828314834 +17,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,54872.0,1.0,0.08381051199576878,0.08381051199576878,B,bcc,87.65573651311735 +18,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,64000.0,1.0,0.06665359342872199,0.06665359342872199,B,bcc,87.64071008351203 +19,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,74088.0,1.0,0.04135834766094268,0.04135834766094268,B,bcc,87.61855591705181 +20,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,85184.0,1.0,0.031431821646493496,0.031431821646493496,B,bcc,87.60986203395163 +21,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,97336.0,1.0,0.02868250227464963,0.02868250227464963,B,bcc,87.60745411589558 +22,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,110592.0,1.0,0.022618109941138075,0.022618109941138075,B,bcc,87.60214277958876 +23,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,125000.0,1.0,0.006110876240100722,0.006110876240100722,B,bcc,87.58768535914827 +24,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,140608.0,1.0,0.005356506272248588,0.005356506272248588,B,bcc,87.58702466432864 +25,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,157464.0,1.0,0.0009468378514627174,0.0009468378514627174,B,bcc,87.58316257383441 +26,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,175616.0,1.0,0.0019869794623059308,0.0019869794623059308,B,bcc,87.58407355412693 +27,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,195112.0,1.0,0.0035803836623825797,0.0035803836623825797,B,bcc,87.58546909470444 +28,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,216000.0,1.0,0.003468317461653338,-0.003468317461653338,B,bcc,87.57929567779188 +29,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,238328.0,1.0,0.0015410642350222414,-0.0015410642350222414,B,bcc,87.58098361113657 +30,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,262144.0,1.0,0.0008301280900609222,-0.0008301280900609222,B,bcc,87.58160626560068 +31,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,287496.0,1.0,0.008063482688611845,-0.008063482688611845,B,bcc,87.5752711248666 +32,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,314432.0,1.0,0.002353945027933433,-0.002353945027933433,B,bcc,87.58027167117109 +33,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,87.58233331115143,0.00055796370599366,343000.0,1.0,0.002504804609932791,0.002504804609932791,B,bcc,87.5845270774737 +0,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,64.0,1.0,1.3180937302685898,1.3180937302685898,E0,bcc,-2.7219554368027508 +1,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,216.0,1.0,0.7610973368986443,0.7610973368986443,E0,bcc,-2.7069914821388474 +2,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,512.0,1.0,0.20708103082902796,0.20708103082902796,E0,bcc,-2.6921075888394115 +3,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,1000.0,1.0,0.08989583809530345,0.08989583809530345,E0,bcc,-2.688959356764265 +4,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,1728.0,1.0,0.0595253610055131,0.0595253610055131,E0,bcc,-2.6881434404536706 +5,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,2744.0,1.0,0.04230927963751355,0.04230927963751355,E0,bcc,-2.6876809228069725 +6,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,4096.0,1.0,0.02581298697000484,0.02581298697000484,E0,bcc,-2.687237742602329 +7,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,5832.0,1.0,0.015132526228167116,0.015132526228167116,E0,bcc,-2.686950807296764 +8,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,8000.0,1.0,0.01159108271166715,0.01159108271166715,E0,bcc,-2.686855664849064 +9,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,10648.0,1.0,0.009572386505697904,0.009572386505697904,E0,bcc,-2.6868014316819084 +10,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,13824.0,1.0,0.00682719405223745,0.00682719405223745,E0,bcc,-2.686727680871479 +11,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,17576.0,1.0,0.004167612986384414,0.004167612986384414,E0,bcc,-2.6866562300488734 +12,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,21952.0,1.0,0.003445327198037673,0.003445327198037673,E0,bcc,-2.686636825521448 +13,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,27000.0,1.0,0.0031422580950160803,0.0031422580950160803,E0,bcc,-2.6866286834358406 +14,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,32768.0,1.0,0.002408218194625273,0.002408218194625273,E0,bcc,-2.686608963128992 +15,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,39304.0,1.0,0.0014433189050024294,0.0014433189050024294,E0,bcc,-2.6865830406824607 +16,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,46656.0,1.0,0.00121949939150893,0.00121949939150893,E0,bcc,-2.686577027672157 +17,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,54872.0,1.0,0.0011727737414297225,0.0011727737414297225,E0,bcc,-2.686575772366884 +18,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,64000.0,1.0,0.0009455105922293367,0.0009455105922293367,E0,bcc,-2.6865696668417822 +19,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,74088.0,1.0,0.0004741780571793403,0.0004741780571793403,E0,bcc,-2.6865570042845914 +20,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,85184.0,1.0,0.0003471720228650193,0.0003471720228650193,E0,bcc,-2.6865535922112596 +21,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,97336.0,1.0,0.0004105739910843185,0.0004105739910843185,E0,bcc,-2.6865552955332013 +22,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,110592.0,1.0,0.00035816592352276187,0.00035816592352276187,E0,bcc,-2.686553887567268 +23,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,125000.0,1.0,0.00011502853737487395,0.00011502853737487395,E0,bcc,-2.686547355573764 +24,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,140608.0,1.0,6.589911738545398e-05,6.589911738545398e-05,E0,bcc,-2.686546035690148 +25,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,157464.0,1.0,0.00011214872842066138,0.00011214872842066138,E0,bcc,-2.686547278206421 +26,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,175616.0,1.0,0.0001052384918982119,0.0001052384918982119,E0,bcc,-2.686547092559858 +27,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,195112.0,1.0,5.179099412538836e-07,5.179099412538836e-07,E0,bcc,-2.686544279195069 +28,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,216000.0,1.0,1.9147455645361354e-05,-1.9147455645361354e-05,E0,bcc,-2.686543750876317 +29,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,238328.0,1.0,1.053089211540143e-05,1.053089211540143e-05,E0,bcc,-2.6865445481982677 +30,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,262144.0,1.0,4.555986097313394e-05,4.555986097313394e-05,E0,bcc,-2.6865454892670213 +31,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,287496.0,1.0,3.079958104698748e-05,-3.079958104698748e-05,E0,bcc,-2.6865434378368107 +32,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,314432.0,1.0,2.855132745850428e-05,-2.855132745850428e-05,E0,bcc,-2.6865434982371386 +33,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.686544265281189,1.0941977485469801e-07,343000.0,1.0,1.2369881930859547e-05,1.2369881930859547e-05,E0,bcc,-2.6865445976035427 +0,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,64.0,1.0,11.462885608054386,11.462885608054386,dB,bcc,6.287889580098896 +1,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,216.0,1.0,35.298451859911424,35.298451859911424,dB,bcc,7.632511225709503 +2,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,512.0,1.0,35.365176305761665,-35.365176305761665,dB,bcc,3.646205929457496 +3,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,1000.0,1.0,30.618057094895445,-30.618057094895445,dB,bcc,3.9140023467013 +4,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,1728.0,1.0,28.095828183875,-28.095828183875,dB,bcc,4.056287348580739 +5,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,2744.0,1.0,9.883339316275858,-9.883339316275858,dB,bcc,5.083697668648467 +6,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,4096.0,1.0,5.606056675408975,-5.606056675408975,dB,bcc,5.324989474453837 +7,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,5832.0,1.0,1.5607397326850208,-1.5607397326850208,dB,bcc,5.553195537069117 +8,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,8000.0,1.0,0.9052052317930396,-0.9052052317930396,dB,bcc,5.590175815617156 +9,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,10648.0,1.0,0.9191860259675068,-0.9191860259675068,dB,bcc,5.589387125377067 +10,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,13824.0,1.0,0.6297904972362348,-0.6297904972362348,dB,bcc,5.6057126234987935 +11,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,17576.0,1.0,0.06447618884327821,0.06447618884327821,dB,bcc,5.644877877810977 +12,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,21952.0,1.0,0.1699988191275407,-0.1699988191275407,dB,bcc,5.631650578415574 +13,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,27000.0,1.0,0.13213488561302944,-0.13213488561302944,dB,bcc,5.633786574013648 +14,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,32768.0,1.0,0.0917244087604886,0.0917244087604886,dB,bcc,5.6464150154614074 +15,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,39304.0,1.0,0.08151827345164245,-0.08151827345164245,dB,bcc,5.636641978899797 +16,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,46656.0,1.0,0.07610578901930952,-0.07610578901930952,dB,bcc,5.636947310170192 +17,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,54872.0,1.0,0.0002537537000932849,0.0002537537000932849,dB,bcc,5.641254935711977 +18,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,64000.0,1.0,0.05180714961686854,0.05180714961686854,dB,bcc,5.644163186823865 +19,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,74088.0,1.0,0.12490484690969884,-0.12490484690969884,dB,bcc,5.634194437893884 +20,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,85184.0,1.0,0.04804594911412819,-0.04804594911412819,dB,bcc,5.638530233257068 +21,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,97336.0,1.0,0.1484920419061441,-0.1484920419061441,dB,bcc,5.632863827468424 +22,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,110592.0,1.0,0.008873681440678627,-0.008873681440678627,dB,bcc,5.640740035133174 +23,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,125000.0,1.0,0.008967991888870376,-0.008967991888870376,dB,bcc,5.640734714853861 +24,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,140608.0,1.0,0.12481593500945586,-0.12481593500945586,dB,bcc,5.634199453628117 +25,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,157464.0,1.0,0.020644662490225646,0.020644662490225646,dB,bcc,5.642405235941608 +26,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,175616.0,1.0,0.003912152413683162,-0.003912152413683162,dB,bcc,5.64101992692406 +27,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,195112.0,1.0,0.07955282373979504,0.07955282373979504,dB,bcc,5.645728387063016 +28,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,216000.0,1.0,0.09479855970298516,-0.09479855970298516,dB,bcc,5.63589280599722 +29,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,238328.0,1.0,0.05046896840638699,0.05046896840638699,dB,bcc,5.644087696801838 +30,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,262144.0,1.0,0.17279015507950815,0.17279015507950815,dB,bcc,5.6509881292723545 +31,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,287496.0,1.0,0.09008290892793172,0.09008290892793172,dB,bcc,5.646322414506061 +32,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,314432.0,1.0,0.14133288264554433,0.14133288264554433,dB,bcc,5.649213548841597 +33,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.641240620855171,0.00108327919588696,343000.0,1.0,0.08447619209087906,-0.08447619209087906,dB,bcc,5.636475115591988 +0,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,64.0,1.0,0.5445690240980936,0.5445690240980936,v0,bcc,18.06870489492629 +1,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,216.0,1.0,0.3835455116137719,0.3835455116137719,v0,bcc,18.03976761510637 +2,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,512.0,1.0,0.1815076469973538,0.1815076469973538,v0,bcc,18.00345971117095 +3,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,1000.0,1.0,0.08387436876159644,0.08387436876159644,v0,bcc,17.98591418972222 +4,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,1728.0,1.0,0.029350328131423967,0.029350328131423967,v0,bcc,17.976115760932004 +5,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,2744.0,1.0,0.005532570292919778,-0.005532570292919778,v0,bcc,17.96984701062926 +6,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,4096.0,1.0,0.011796516679621309,-0.011796516679621309,v0,bcc,17.968721326767486 +7,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,5832.0,1.0,0.012611413722114679,-0.012611413722114679,v0,bcc,17.96857488291355 +8,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,8000.0,1.0,0.009515131746634006,-0.009515131746634006,v0,bcc,17.969131310832328 +9,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,10648.0,1.0,0.007964275081580796,-0.007964275081580796,v0,bcc,17.969410012821776 +10,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,13824.0,1.0,0.007475568531560852,-0.007475568531560852,v0,bcc,17.96949783750011 +11,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,17576.0,1.0,0.006149722610154692,-0.006149722610154692,v0,bcc,17.969736103165996 +12,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,21952.0,1.0,0.003913617144418418,-0.003913617144418418,v0,bcc,17.97013795012965 +13,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,27000.0,1.0,0.0033302447121087665,-0.0033302447121087665,v0,bcc,17.970242787063416 +14,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,32768.0,1.0,0.003800514428479913,-0.003800514428479913,v0,bcc,17.97015827563919 +15,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,39304.0,1.0,0.002777742905359173,-0.002777742905359173,v0,bcc,17.970342076286066 +16,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,46656.0,1.0,0.0019263077394199302,-0.0019263077394199302,v0,bcc,17.97049508634817 +17,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,54872.0,1.0,0.0018242971978958645,-0.0018242971978958645,v0,bcc,17.97051341850066 +18,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,64000.0,1.0,0.00200712988137584,-0.00200712988137584,v0,bcc,17.970480561929335 +19,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,74088.0,1.0,0.0014131074490924414,-0.0014131074490924414,v0,bcc,17.970587312757694 +20,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,85184.0,1.0,0.0012155032395765786,-0.0012155032395765786,v0,bcc,17.970622823896502 +21,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,97336.0,1.0,0.0009470191546529707,-0.0009470191546529707,v0,bcc,17.970671072745215 +22,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,110592.0,1.0,0.0011582021329236331,-0.0011582021329236331,v0,bcc,17.970633121387422 +23,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,125000.0,1.0,0.0011393911822315075,-0.0011393911822315075,v0,bcc,17.97063650187351 +24,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,140608.0,1.0,0.0005963627876818899,-0.0005963627876818899,v0,bcc,17.970734088644292 +25,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,157464.0,1.0,0.0005814187622225923,-0.0005814187622225923,v0,bcc,17.97073677421139 +26,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,175616.0,1.0,0.0007104088039512032,-0.0007104088039512032,v0,bcc,17.970713593615745 +27,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,195112.0,1.0,0.0008700216788468315,-0.0008700216788468315,v0,bcc,17.970684909839367 +28,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,216000.0,1.0,8.594549687316135e-05,-8.594549687316135e-05,v0,bcc,17.970825814925387 +29,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,238328.0,1.0,0.0002506882540223072,-0.0002506882540223072,v0,bcc,17.970796209266013 +30,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,262144.0,1.0,0.0004743367292364366,-0.0004743367292364366,v0,bcc,17.97075601775355 +31,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,287496.0,1.0,0.00042888660810738667,-0.00042888660810738667,v0,bcc,17.970764185522672 +32,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,314432.0,1.0,0.00029128738298971117,-0.00029128738298971117,v0,bcc,17.970788913260993 +33,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9708412600542,1.54207369298719e-05,343000.0,1.0,0.00024279440880343368,0.00024279440880343368,v0,bcc,17.970884892252 +0,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.8278938504104,0.00442401049479978,16.0,1.0,3.0412652831664406,-3.0412652831664406,B,hcp,87.09598930013826 +1,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.8278938504104,0.00442401049479978,36.0,1.0,3.5489111925631005,3.5489111925631005,B,hcp,93.0158060293113 +2,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.8278938504104,0.00442401049479978,72.0,1.0,1.6270307617272823,1.6270307617272823,B,hcp,91.2894213159683 +3,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.8278938504104,0.00442401049479978,128.0,1.0,0.5106372382510008,0.5106372382510008,B,hcp,90.2865885267472 +4,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.8278938504104,0.00442401049479978,162.0,1.0,0.2946251403237049,0.2946251403237049,B,hcp,90.092549408717 +5,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.8278938504104,0.00442401049479978,243.0,1.0,0.3889492202545556,0.3889492202545556,B,hcp,90.17727874311267 +6,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.8278938504104,0.00442401049479978,363.0,1.0,0.21625254123769005,0.21625254123769005,B,hcp,90.0221489536022 +7,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.8278938504104,0.00442401049479978,507.0,1.0,0.15217813816598416,0.15217813816598416,B,hcp,89.96459226682566 +8,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.8278938504104,0.00442401049479978,900.0,1.0,0.04019060186036098,-0.04019060186036098,B,hcp,89.79179147923344 +9,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.8278938504104,0.00442401049479978,1156.0,1.0,0.2833338056735846,-0.2833338056735846,B,hcp,89.57338106020764 +10,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.8278938504104,0.00442401049479978,1300.0,1.0,0.16645406251859116,-0.16645406251859116,B,hcp,89.67837167182152 +11,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.8278938504104,0.00442401049479978,1624.0,1.0,0.21105386983373212,-0.21105386983373212,B,hcp,89.63830860424898 +12,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.8278938504104,0.00442401049479978,2425.0,1.0,0.04896964014764014,-0.04896964014764014,B,hcp,89.78390545403965 +13,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.8278938504104,0.00442401049479978,2909.0,1.0,0.09440616186753964,-0.09440616186753964,B,hcp,89.74309078353977 +14,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.8278938504104,0.00442401049479978,4062.0,1.0,0.047903374055623005,-0.047903374055623005,B,hcp,89.78486325841293 +15,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.8278938504104,0.00442401049479978,4738.0,1.0,0.044209026530301766,-0.044209026530301766,B,hcp,89.78818181298645 +16,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.8278938504104,0.00442401049479978,6307.0,1.0,0.0017154569460775795,-0.0017154569460775795,B,hcp,89.82635289156582 +17,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.8278938504104,0.00442401049479978,7207.0,1.0,0.0179634169942446,-0.0179634169942446,B,hcp,89.81175769126091 +18,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.8278938504104,0.00442401049479978,23287.0,1.0,0.013552492751309157,0.013552492751309157,B,hcp,89.84006776921314 +19,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.8278938504104,0.00442401049479978,27612.0,1.0,0.0030541105438866463,-0.0030541105438866463,B,hcp,89.82515040723295 +20,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.8278938504104,0.00442401049479978,35113.0,1.0,0.031739340460086266,-0.031739340460086266,B,hcp,89.79938306935308 +21,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.8278938504104,0.00442401049479978,43862.0,1.0,0.0241981778271619,-0.0241981778271619,B,hcp,89.80615713691809 +22,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.8278938504104,0.00442401049479978,53955.0,1.0,0.0056362074921898,-0.0056362074921898,B,hcp,89.82283096392713 +23,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.8278938504104,0.00442401049479978,69712.0,1.0,0.002414103898059638,-0.002414103898059638,B,hcp,89.8257253117234 +0,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-5.42744485352724,2.90353605075896e-06,16.0,1.0,1.7205696953591865,-1.7205696953591865,E0,hcp,-5.334061882145119 +1,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-5.42744485352724,2.90353605075896e-06,36.0,1.0,0.7590030543317666,0.7590030543317666,E0,hcp,-5.468639325737684 +2,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-5.42744485352724,2.90353605075896e-06,72.0,1.0,0.21152643488390854,0.21152643488390854,E0,hcp,-5.438925334131197 +3,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-5.42744485352724,2.90353605075896e-06,128.0,1.0,0.13191216358748525,0.13191216358748525,E0,hcp,-5.434604313461046 +4,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-5.42744485352724,2.90353605075896e-06,162.0,1.0,0.21959476116224966,0.21959476116224966,E0,hcp,-5.439363238090556 +5,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-5.42744485352724,2.90353605075896e-06,243.0,1.0,0.15579577743743664,0.15579577743743664,E0,hcp,-5.43590058343178 +6,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-5.42744485352724,2.90353605075896e-06,363.0,1.0,0.08109122578016663,0.08109122578016663,E0,hcp,-5.431846035087508 +7,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-5.42744485352724,2.90353605075896e-06,507.0,1.0,0.035159329826695715,0.035159329826695715,E0,hcp,-5.429353106764454 +8,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-5.42744485352724,2.90353605075896e-06,900.0,1.0,0.011850556061681564,0.011850556061681564,E0,hcp,-5.4280880359223245 +9,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-5.42744485352724,2.90353605075896e-06,1156.0,1.0,0.0027981220352965306,0.0027981220352965306,E0,hcp,-5.4275967200576405 +10,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-5.42744485352724,2.90353605075896e-06,1300.0,1.0,0.006778620115151122,0.006778620115151122,E0,hcp,-5.42781275939582 +11,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-5.42744485352724,2.90353605075896e-06,1624.0,1.0,0.00014307758671010772,0.00014307758671010772,E0,hcp,-5.427452618984357 +12,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-5.42744485352724,2.90353605075896e-06,2425.0,1.0,0.0009057021884979203,0.0009057021884979203,E0,hcp,-5.427494010014057 +13,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-5.42744485352724,2.90353605075896e-06,2909.0,1.0,0.0010549713372291537,-0.0010549713372291537,E0,hcp,-5.427387595539692 +14,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-5.42744485352724,2.90353605075896e-06,4062.0,1.0,0.0005548839733431161,0.0005548839733431161,E0,hcp,-5.4274749695488955 +15,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-5.42744485352724,2.90353605075896e-06,4738.0,1.0,0.0005388084643808307,0.0005388084643808307,E0,hcp,-5.427474097059511 +16,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-5.42744485352724,2.90353605075896e-06,6307.0,1.0,0.0013183139642605744,0.0013183139642605744,E0,hcp,-5.427516404290646 +17,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-5.42744485352724,2.90353605075896e-06,7207.0,1.0,0.0011957090760959007,0.0011957090760959007,E0,hcp,-5.427509749977953 +18,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-5.42744485352724,2.90353605075896e-06,23287.0,1.0,0.00022259955650382994,0.00022259955650382994,E0,hcp,-5.427456934995414 +19,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-5.42744485352724,2.90353605075896e-06,27612.0,1.0,0.00018869252440003087,0.00018869252440003087,E0,hcp,-5.427455094709945 +20,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-5.42744485352724,2.90353605075896e-06,35113.0,1.0,8.31528979847727e-05,-8.31528979847727e-05,E0,hcp,-5.427440340449558 +21,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-5.42744485352724,2.90353605075896e-06,43862.0,1.0,0.00012225263500442312,-0.00012225263500442312,E0,hcp,-5.4274382183328935 +22,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-5.42744485352724,2.90353605075896e-06,53955.0,1.0,3.659343666343873e-05,-3.659343666343873e-05,E0,hcp,-5.4274428674386455 +23,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-5.42744485352724,2.90353605075896e-06,69712.0,1.0,8.536384432578774e-05,8.536384432578774e-05,E0,hcp,-5.427449486602817 +0,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.738957172482902,0.00294024106818427,16.0,1.0,1.3152177556869769,1.3152177556869769,dB,hcp,5.814436956206668 +1,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.738957172482902,0.00294024106818427,36.0,1.0,6.753427066441227,-6.753427066441227,dB,hcp,5.351380885464971 +2,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.738957172482902,0.00294024106818427,72.0,1.0,1.2830049736759688,1.2830049736759688,dB,hcp,5.812588278442991 +3,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.738957172482902,0.00294024106818427,128.0,1.0,2.574568476883889,2.574568476883889,dB,hcp,5.886710554747514 +4,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.738957172482902,0.00294024106818427,162.0,1.0,0.05637261611489874,-0.05637261611489874,dB,hcp,5.73572197218706 +5,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.738957172482902,0.00294024106818427,243.0,1.0,0.03863746583432067,0.03863746583432067,dB,hcp,5.741174560099665 +6,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.738957172482902,0.00294024106818427,363.0,1.0,0.8005704471002052,-0.8005704471002052,dB,hcp,5.693012777388265 +7,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.738957172482902,0.00294024106818427,507.0,1.0,0.023503376905722344,0.023503376905722344,dB,hcp,5.7403060212176085 +8,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.738957172482902,0.00294024106818427,900.0,1.0,0.0900885511508048,0.0900885511508048,dB,hcp,5.744127315850757 +9,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.738957172482902,0.00294024106818427,1156.0,1.0,0.21029548571693668,-0.21029548571693668,dB,hcp,5.726888404621942 +10,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.738957172482902,0.00294024106818427,1300.0,1.0,0.0034356768259979817,0.0034356768259979817,dB,hcp,5.739154344504531 +11,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.738957172482902,0.00294024106818427,1624.0,1.0,0.8957003401454642,0.8957003401454642,dB,hcp,5.790361031397634 +12,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.738957172482902,0.00294024106818427,2425.0,1.0,0.6432333684429786,-0.6432333684429786,dB,hcp,5.70204228494884 +13,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.738957172482902,0.00294024106818427,2909.0,1.0,0.5224457011749919,0.5224457011749919,dB,hcp,5.768940107522813 +14,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.738957172482902,0.00294024106818427,4062.0,1.0,0.2708173372292993,-0.2708173372292993,dB,hcp,5.723415081483654 +15,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.738957172482902,0.00294024106818427,4738.0,1.0,0.21691009413796367,-0.21691009413796367,dB,hcp,5.726508795077532 +16,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.738957172482902,0.00294024106818427,6307.0,1.0,0.12072733580872552,-0.12072733580872552,dB,hcp,5.73202868238536 +17,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.738957172482902,0.00294024106818427,7207.0,1.0,0.24484474035970716,-0.24484474035970716,dB,hcp,5.72490563769458 +18,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.738957172482902,0.00294024106818427,23287.0,1.0,0.3358388804691566,-0.3358388804691566,dB,hcp,5.719683522964231 +19,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.738957172482902,0.00294024106818427,27612.0,1.0,0.2442705597967369,0.2442705597967369,dB,hcp,5.752975755294621 +20,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.738957172482902,0.00294024106818427,35113.0,1.0,0.09327481665899154,-0.09327481665899154,dB,hcp,5.7336041707021295 +21,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.738957172482902,0.00294024106818427,43862.0,1.0,0.2417090063533089,-0.2417090063533089,dB,hcp,5.725085596126252 +22,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.738957172482902,0.00294024106818427,53955.0,1.0,0.08782680404456814,-0.08782680404456814,dB,hcp,5.733916829812824 +23,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.738957172482902,0.00294024106818427,69712.0,1.0,0.00617073761953901,-0.00617073761953901,dB,hcp,5.738603036493689 +0,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,35.7362047279808,8.051466596417241e-05,16.0,1.0,1.043961440094096,1.043961440094096,v0,hcp,36.109276925494 +1,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,35.7362047279808,8.051466596417241e-05,36.0,1.0,0.038314332807740784,-0.038314332807740784,v0,hcp,35.722512639568464 +2,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,35.7362047279808,8.051466596417241e-05,72.0,1.0,0.1699442358449719,0.1699442358449719,v0,hcp,35.79693634802575 +3,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,35.7362047279808,8.051466596417241e-05,128.0,1.0,0.13588162317901245,0.13588162317901245,v0,hcp,35.78476366302776 +4,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,35.7362047279808,8.051466596417241e-05,162.0,1.0,0.07135806006750682,-0.07135806006750682,v0,hcp,35.71070406554516 +5,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,35.7362047279808,8.051466596417241e-05,243.0,1.0,0.10829645437105133,-0.10829645437105133,v0,hcp,35.69750368533361 +6,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,35.7362047279808,8.051466596417241e-05,363.0,1.0,0.07322074876419002,-0.07322074876419002,v0,hcp,35.710038411299074 +7,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,35.7362047279808,8.051466596417241e-05,507.0,1.0,0.04754961636739597,-0.04754961636739597,v0,hcp,35.719212299728376 +8,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,35.7362047279808,8.051466596417241e-05,900.0,1.0,0.044068002693536425,-0.044068002693536425,v0,hcp,35.720456496318704 +9,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,35.7362047279808,8.051466596417241e-05,1156.0,1.0,0.023260008678227025,-0.023260008678227025,v0,hcp,35.727892483659794 +10,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,35.7362047279808,8.051466596417241e-05,1300.0,1.0,0.02317730873891443,-0.02317730873891443,v0,hcp,35.727922037479416 +11,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,35.7362047279808,8.051466596417241e-05,1624.0,1.0,0.014699418070207774,-0.014699418070207774,v0,hcp,35.73095171384541 +12,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,35.7362047279808,8.051466596417241e-05,2425.0,1.0,0.010304067559848784,-0.010304067559848784,v0,hcp,35.732522445302294 +13,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,35.7362047279808,8.051466596417241e-05,2909.0,1.0,0.009575793561705834,-0.009575793561705834,v0,hcp,35.73278270278926 +14,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,35.7362047279808,8.051466596417241e-05,4062.0,1.0,0.007248404586479399,-0.007248404586479399,v0,hcp,35.73361442327826 +15,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,35.7362047279808,8.051466596417241e-05,4738.0,1.0,0.00453234959777785,-0.00453234959777785,v0,hcp,35.73458503824955 +16,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,35.7362047279808,8.051466596417241e-05,6307.0,1.0,0.0041477877740557865,-0.0041477877740557865,v0,hcp,35.73472246605017 +17,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,35.7362047279808,8.051466596417241e-05,7207.0,1.0,0.0032432216731874647,-0.0032432216731874647,v0,hcp,35.73504572364389 +18,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,35.7362047279808,8.051466596417241e-05,23287.0,1.0,0.00236629826831816,-0.00236629826831816,v0,hcp,35.73535910278716 +19,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,35.7362047279808,8.051466596417241e-05,27612.0,1.0,0.0037686768318765953,-0.0037686768318765953,v0,hcp,35.73485794591262 +20,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,35.7362047279808,8.051466596417241e-05,35113.0,1.0,0.0017332279971166702,-0.0017332279971166702,v0,hcp,35.73558533807534 +21,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,35.7362047279808,8.051466596417241e-05,43862.0,1.0,0.0009144617092323539,-0.0009144617092323539,v0,hcp,35.73587793407223 +22,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,35.7362047279808,8.051466596417241e-05,53955.0,1.0,0.0005880581758901548,-0.0005880581758901548,v0,hcp,35.73599457830715 +23,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,35.7362047279808,8.051466596417241e-05,69712.0,1.0,0.0007937277733561153,-0.0007937277733561153,v0,hcp,35.73592107979873 +0,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,64.0,1.0,24.66510689318851,24.66510689318851,B,bcc,85.85923350382728 +1,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,216.0,1.0,60.404171678978436,60.404171678978436,B,bcc,110.47340811228949 +2,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,1000.0,1.0,0.8593601032189029,0.8593601032189029,B,bcc,69.46376228248374 +3,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,1728.0,1.0,0.3988103416311387,-0.3988103416311387,B,bcc,68.59723633385123 +4,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,4096.0,1.0,0.3897395317058109,0.3897395317058109,B,bcc,69.14032565043328 +5,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,5832.0,1.0,0.10961928780795396,0.10961928780795396,B,bcc,68.94740150325727 +6,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,8000.0,1.0,0.2546151139274587,-0.2546151139274587,B,bcc,68.69654633353025 +7,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,10648.0,1.0,0.28056335750331945,0.28056335750331945,B,bcc,69.06513393987761 +8,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,13824.0,1.0,0.12459491525997493,-0.12459491525997493,B,bcc,68.78609372073275 +9,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,17576.0,1.0,0.06271043146109463,-0.06271043146109463,B,bcc,68.8287147433843 +10,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,21952.0,1.0,0.09274681037880296,0.09274681037880296,B,bcc,68.93578110669661 +11,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,27000.0,1.0,0.18341766069309215,0.18341766069309215,B,bcc,68.99822784823587 +12,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,32768.0,1.0,0.07327490211599691,-0.07327490211599691,B,bcc,68.8214387912321 +13,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,39304.0,1.0,0.098488134977423,0.098488134977423,B,bcc,68.93973526629762 +14,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,46656.0,1.0,0.12922830550862222,0.12922830550862222,B,bcc,68.96090660722341 +15,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,54872.0,1.0,0.012248560425477128,-0.012248560425477128,B,bcc,68.86346879506934 +16,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,64000.0,1.0,0.06448234963558262,-0.06448234963558262,B,bcc,68.82749438958936 +17,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,74088.0,1.0,0.05712688076994452,-0.05712688076994452,B,bcc,68.83256024109026 +18,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,85184.0,1.0,0.03963332370384921,0.03963332370384921,B,bcc,68.89920083681776 +19,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,97336.0,1.0,0.06349869353294045,-0.06349869353294045,B,bcc,68.82817185228208 +20,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,110592.0,1.0,0.03759598071366737,-0.03759598071366737,B,bcc,68.84601154394687 +21,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,125000.0,1.0,0.01864735140084748,0.01864735140084748,B,bcc,68.88474739799135 +22,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,140608.0,1.0,0.03282410082169165,0.03282410082169165,B,bcc,68.89451119532954 +23,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,157464.0,1.0,0.03366021151542097,-0.03366021151542097,B,bcc,68.84872218315483 +24,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,175616.0,1.0,0.04057049496724135,0.04057049496724135,B,bcc,68.89984628451633 +25,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,195112.0,1.0,0.01937537364390485,-0.01937537364390485,B,bcc,68.85856042306767 +26,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,216000.0,1.0,0.013813544754397744,0.013813544754397744,B,bcc,68.88141826328868 +27,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,238328.0,1.0,0.006322927445754408,0.006322927445754408,B,bcc,68.87625933248103 +28,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,262144.0,1.0,0.018378773845492462,0.018378773845492462,B,bcc,68.88456242351361 +29,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,287496.0,1.0,0.04379332012764413,-0.04379332012764413,B,bcc,68.8417433182572 +30,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,314432.0,1.0,0.046052336677369084,-0.046052336677369084,B,bcc,68.8401874905339 +31,TetraBloechl,allKp_without_spin,VASP,Al,PBE,68.8719046119219,0.0037933296439985795,343000.0,1.0,0.019203706686906397,0.019203706686906397,B,bcc,68.88513057047327 +0,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,64.0,1.0,102.25940728914186,-102.25940728914186,E0,bcc,-3.7027422556620255 +1,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,216.0,1.0,102.2529926377524,-102.2529926377524,E0,bcc,-3.6922298523121353 +2,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,1000.0,1.0,102.22905376115152,-102.22905376115152,E0,bcc,-3.6529985502051296 +3,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,1728.0,1.0,102.226988256203,-102.226988256203,E0,bcc,-3.6496135773014577 +4,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,4096.0,1.0,102.22777105972929,-102.22777105972929,E0,bcc,-3.650896444586372 +5,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,5832.0,1.0,102.22733778110495,-102.22733778110495,E0,bcc,-3.650186382669464 +6,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,8000.0,1.0,102.22758967624566,-102.22758967624566,E0,bcc,-3.6505991912790834 +7,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,10648.0,1.0,102.22745578938691,-102.22745578938691,E0,bcc,-3.6503797759785006 +8,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,13824.0,1.0,102.22759828129057,-102.22759828129057,E0,bcc,-3.650613293324093 +9,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,17576.0,1.0,102.22741859113948,-102.22741859113948,E0,bcc,-3.6503188150693 +10,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,21952.0,1.0,102.22753801064768,-102.22753801064768,E0,bcc,-3.6505145211119254 +11,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,27000.0,1.0,102.22748396398157,-102.22748396398157,E0,bcc,-3.6504259488233735 +12,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,32768.0,1.0,102.22751858859131,-102.22751858859131,E0,bcc,-3.6504826920259728 +13,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,39304.0,1.0,102.22749253152365,-102.22749253152365,E0,bcc,-3.6504399894083623 +14,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,46656.0,1.0,102.22749144495917,-102.22749144495917,E0,bcc,-3.6504382087341463 +15,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,54872.0,1.0,102.22747323917315,-102.22747323917315,E0,bcc,-3.6504083728858285 +16,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,64000.0,1.0,102.2274664350748,-102.2274664350748,E0,bcc,-3.6503972222524226 +17,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,74088.0,1.0,102.22748029854284,-102.22748029854284,E0,bcc,-3.6504199418608416 +18,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,85184.0,1.0,102.2274822291553,-102.2274822291553,E0,bcc,-3.650423105770408 +19,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,97336.0,1.0,102.22748131754273,-102.22748131754273,E0,bcc,-3.65042161180938 +20,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,110592.0,1.0,102.22747373110279,-102.22747373110279,E0,bcc,-3.6504091790657234 +21,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,125000.0,1.0,102.22747439815916,-102.22747439815916,E0,bcc,-3.650410272245245 +22,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,140608.0,1.0,102.22747990016859,-102.22747990016859,E0,bcc,-3.6504192890006633 +23,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,157464.0,1.0,102.22748033183822,-102.22748033183822,E0,bcc,-3.650419996425709 +24,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,175616.0,1.0,102.22747775299317,-102.22747775299317,E0,bcc,-3.6504157701852256 +25,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,195112.0,1.0,102.22746867586409,-102.22746867586409,E0,bcc,-3.65040089448331 +26,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,216000.0,1.0,102.22747098269015,-102.22747098269015,E0,bcc,-3.6504046749359484 +27,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,238328.0,1.0,102.22747956531256,-102.22747956531256,E0,bcc,-3.65041874023476 +28,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,262144.0,1.0,102.22748040569729,-102.22748040569729,E0,bcc,-3.6504201174668287 +29,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,287496.0,1.0,102.22747545153679,-102.22747545153679,E0,bcc,-3.650411998532453 +30,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,314432.0,1.0,102.22747011786964,-102.22747011786964,E0,bcc,-3.6504032576583096 +31,TetraBloechl,allKp_without_spin,VASP,Al,PBE,163.881132607497,0.00128426894202378,343000.0,1.0,102.22747618570484,-102.22747618570484,E0,bcc,-3.650413201695388 +0,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,64.0,1.0,9.814286472217422,-9.814286472217422,dB,bcc,3.991710124515537 +1,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,216.0,1.0,54.91789509787923,-54.91789509787923,dB,bcc,1.9953791740731772 +2,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,1000.0,1.0,2.5632206807965416,-2.5632206807965416,dB,bcc,4.312649568258214 +3,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,1728.0,1.0,4.402547641445157,-4.402547641445157,dB,bcc,4.231239112389795 +4,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,4096.0,1.0,0.06630202078762445,-0.06630202078762445,dB,bcc,4.423165692213688 +5,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,5832.0,1.0,4.470264369576177,4.470264369576177,dB,bcc,4.623958670198761 +6,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,8000.0,1.0,2.4467623523731463,2.4467623523731463,dB,bcc,4.534396441625177 +7,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,10648.0,1.0,1.9521327412950908,-1.9521327412950908,dB,bcc,4.3396969332970885 +8,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,13824.0,1.0,0.19380511779952708,0.19380511779952708,dB,bcc,4.43467829501898 +9,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,17576.0,1.0,0.9192191815465884,-0.9192191815465884,dB,bcc,4.3854147233207526 +10,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,21952.0,1.0,0.4788564637403983,-0.4788564637403983,dB,bcc,4.4049056188336495 +11,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,27000.0,1.0,1.5329201632955376,-1.5329201632955376,dB,bcc,4.358251702411485 +12,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,32768.0,1.0,1.937982880589624,-1.937982880589624,dB,bcc,4.340323220322262 +13,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,39304.0,1.0,0.6497379413601216,-0.6497379413601216,dB,bcc,4.397342233263753 +14,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,46656.0,1.0,0.7304235614194515,-0.7304235614194515,dB,bcc,4.39377100680343 +15,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,54872.0,1.0,0.07019195621205362,-0.07019195621205362,dB,bcc,4.4229935197707375 +16,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,64000.0,1.0,0.7090628328299187,-0.7090628328299187,dB,bcc,4.394716454072654 +17,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,74088.0,1.0,0.5350073107984709,0.5350073107984709,dB,bcc,4.449780246259641 +18,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,85184.0,1.0,0.9893788684189992,0.9893788684189992,dB,bcc,4.469891187071648 +19,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,97336.0,1.0,0.26452619132298005,0.26452619132298005,dB,bcc,4.437808480656567 +20,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,110592.0,1.0,0.9752701081344376,0.9752701081344376,dB,bcc,4.46926671919232 +21,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,125000.0,1.0,0.005210214458020163,0.005210214458020163,dB,bcc,4.426330895462526 +22,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,140608.0,1.0,0.032337855371495965,0.032337855371495965,dB,bcc,4.4275315920546205 +23,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,157464.0,1.0,0.3420339639477408,0.3420339639477408,dB,bcc,4.441239052402496 +24,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,175616.0,1.0,0.5679845611869166,0.5679845611869166,dB,bcc,4.4512398524334476 +25,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,195112.0,1.0,0.7531810665996106,0.7531810665996106,dB,bcc,4.459436835489449 +26,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,216000.0,1.0,0.22463150639063545,-0.22463150639063545,dB,bcc,4.4161578703983615 +27,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,238328.0,1.0,0.1729142790419587,0.1729142790419587,dB,bcc,4.433753645544953 +28,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,262144.0,1.0,0.02223455990821243,-0.02223455990821243,dB,bcc,4.42511616222577 +29,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,287496.0,1.0,0.26509415016163634,0.26509415016163634,dB,bcc,4.4378336190843495 +30,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,314432.0,1.0,0.21268559095341408,0.21268559095341408,dB,bcc,4.43551396369527 +31,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.42610028614549,0.00141977242212525,343000.0,1.0,0.11247286494384676,-0.11247286494384676,dB,bcc,4.421122124348376 +0,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,64.0,1.0,4.4941868033794,-4.4941868033794,v0,bcc,16.153495503353696 +1,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,216.0,1.0,0.378032938042098,-0.378032938042098,v0,bcc,16.849686350061138 +2,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,1000.0,1.0,0.030985925119043932,0.030985925119043932,v0,bcc,16.918866268494565 +3,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,1728.0,1.0,0.06818799682791529,-0.06818799682791529,v0,bcc,16.90209236281699 +4,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,4096.0,1.0,0.03139388787082024,-0.03139388787082024,v0,bcc,16.908315580584528 +5,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,5832.0,1.0,0.03561103526675198,-0.03561103526675198,v0,bcc,16.907602308070352 +6,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,8000.0,1.0,0.014267749864235157,0.014267749864235157,v0,bcc,16.91603861895404 +7,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,10648.0,1.0,0.017360980392936022,-0.017360980392936022,v0,bcc,16.9106890539916 +8,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,13824.0,1.0,0.0097132170889579,0.0097132170889579,v0,bcc,16.915268282340566 +9,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,17576.0,1.0,0.013130521817679371,-0.013130521817679371,v0,bcc,16.911404577908787 +10,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,21952.0,1.0,0.0016466763339366929,-0.0016466763339366929,v0,bcc,16.913346912518314 +11,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,27000.0,1.0,0.005390641725258811,-0.005390641725258811,v0,bcc,16.912713672235974 +12,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,32768.0,1.0,0.009561229347864849,0.009561229347864849,v0,bcc,16.915242575703342 +13,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,39304.0,1.0,0.0016205072662419345,-0.0016205072662419345,v0,bcc,16.913351338656398 +14,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,46656.0,1.0,0.00046587235662857453,-0.00046587235662857453,v0,bcc,16.91354662928004 +15,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,54872.0,1.0,0.0005610778619620162,-0.0005610778619620162,v0,bcc,16.913530526577485 +16,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,64000.0,1.0,0.0032854880684326845,0.0032854880684326845,v0,bcc,16.914181120330685 +17,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,74088.0,1.0,0.002777341377031584,0.002777341377031584,v0,bcc,16.91409517430269 +18,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,85184.0,1.0,0.004215674222514404,-0.004215674222514404,v0,bcc,16.91291240183826 +19,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,97336.0,1.0,0.0008287507881104316,-0.0008287507881104316,v0,bcc,16.913485253381392 +20,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,110592.0,1.0,0.004470242252099675,-0.004470242252099675,v0,bcc,16.912869345155283 +21,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,125000.0,1.0,0.002406162061716057,0.002406162061716057,v0,bcc,16.914032394423643 +22,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,140608.0,1.0,0.0009696013671469404,-0.0009696013671469404,v0,bcc,16.913461430442045 +23,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,157464.0,1.0,0.0013836067071371552,-0.0013836067071371552,v0,bcc,16.9133914071296 +24,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,175616.0,1.0,0.002771689209358353,-0.002771689209358353,v0,bcc,16.91315663205458 +25,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,195112.0,1.0,0.0021983759995355735,-0.0021983759995355735,v0,bcc,16.913253600103406 +26,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,216000.0,1.0,0.001882150812775355,0.001882150812775355,v0,bcc,16.913943765123815 +27,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,238328.0,1.0,0.0005645012207216988,-0.0005645012207216988,v0,bcc,16.913529947563408 +28,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,262144.0,1.0,0.0005458431441826845,-0.0005458431441826845,v0,bcc,16.913533103320585 +29,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,287496.0,1.0,0.001681139865799964,-0.001681139865799964,v0,bcc,16.913341083485626 +30,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,314432.0,1.0,0.0006486990200937001,-0.0006486990200937001,v0,bcc,16.913515706663006 +31,TetraBloechl,allKp_without_spin,VASP,Al,PBE,16.9136254251854,2.46952224804983e-05,343000.0,1.0,0.0005040038753428027,0.0005040038753428027,v0,bcc,16.913710670513005 +0,TetraBloechl,allKp_without_spin,VASP,Al,PBE,74.4482540716963,0.00531012409880394,4.0,1.0,39.585164137360906,39.585164137360906,B,hcp,103.91871764337677 +1,TetraBloechl,allKp_without_spin,VASP,Al,PBE,74.4482540716963,0.00531012409880394,16.0,1.0,15.167340926990605,-15.167340926990605,B,hcp,63.15643356244996 +2,TetraBloechl,allKp_without_spin,VASP,Al,PBE,74.4482540716963,0.00531012409880394,243.0,1.0,0.6745388991094473,0.6745388991094473,B,hcp,74.95043650511774 +3,TetraBloechl,allKp_without_spin,VASP,Al,PBE,74.4482540716963,0.00531012409880394,363.0,1.0,0.4059254728971132,-0.4059254728971132,B,hcp,74.14604964429212 +4,TetraBloechl,allKp_without_spin,VASP,Al,PBE,74.4482540716963,0.00531012409880394,507.0,1.0,0.24813791805955254,0.24813791805955254,B,hcp,74.63298841938149 +5,TetraBloechl,allKp_without_spin,VASP,Al,PBE,74.4482540716963,0.00531012409880394,900.0,1.0,0.6664469437131118,-0.6664469437131118,B,hcp,73.9520959577877 +6,TetraBloechl,allKp_without_spin,VASP,Al,PBE,74.4482540716963,0.00531012409880394,1156.0,1.0,0.6870343573959536,-0.6870343573959536,B,hcp,73.9367689877423 +7,TetraBloechl,allKp_without_spin,VASP,Al,PBE,74.4482540716963,0.00531012409880394,1300.0,1.0,0.2964774596695354,-0.2964774596695354,B,hcp,74.2275317792562 +8,TetraBloechl,allKp_without_spin,VASP,Al,PBE,74.4482540716963,0.00531012409880394,1624.0,1.0,0.15509673447433606,-0.15509673447433606,B,hcp,74.33278726075795 +9,TetraBloechl,allKp_without_spin,VASP,Al,PBE,74.4482540716963,0.00531012409880394,2425.0,1.0,0.4560334116784014,-0.4560334116784014,B,hcp,74.10874515871812 +10,TetraBloechl,allKp_without_spin,VASP,Al,PBE,74.4482540716963,0.00531012409880394,2909.0,1.0,0.4196785703394108,-0.4196785703394108,B,hcp,74.13581070336555 +11,TetraBloechl,allKp_without_spin,VASP,Al,PBE,74.4482540716963,0.00531012409880394,4062.0,1.0,0.045988312672930944,-0.045988312672930944,B,hcp,74.41401657583427 +12,TetraBloechl,allKp_without_spin,VASP,Al,PBE,74.4482540716963,0.00531012409880394,6307.0,1.0,0.01841437081279713,-0.01841437081279713,B,hcp,74.43454489412787 +13,TetraBloechl,allKp_without_spin,VASP,Al,PBE,74.4482540716963,0.00531012409880394,7207.0,1.0,0.09968242246914552,0.09968242246914552,B,hcp,74.52246589484096 +14,TetraBloechl,allKp_without_spin,VASP,Al,PBE,74.4482540716963,0.00531012409880394,9256.0,1.0,0.16825449996920822,-0.16825449996920822,B,hcp,74.32299153407216 +15,TetraBloechl,allKp_without_spin,VASP,Al,PBE,74.4482540716963,0.00531012409880394,11637.0,1.0,0.016728725546665466,0.016728725546665466,B,hcp,74.46070831579422 +16,TetraBloechl,allKp_without_spin,VASP,Al,PBE,74.4482540716963,0.00531012409880394,14449.0,1.0,0.10643208037649247,0.10643208037649247,B,hcp,74.52749089730878 +17,TetraBloechl,allKp_without_spin,VASP,Al,PBE,74.4482540716963,0.00531012409880394,23287.0,1.0,0.022233223898854702,0.022233223898854702,B,hcp,74.46480631871283 +18,TetraBloechl,allKp_without_spin,VASP,Al,PBE,74.4482540716963,0.00531012409880394,27612.0,1.0,0.030252607652560236,-0.030252607652560236,B,hcp,74.42573153348782 +19,TetraBloechl,allKp_without_spin,VASP,Al,PBE,74.4482540716963,0.00531012409880394,35113.0,1.0,0.06419668587082553,-0.06419668587082553,B,hcp,74.40046075989356 +20,TetraBloechl,allKp_without_spin,VASP,Al,PBE,74.4482540716963,0.00531012409880394,43862.0,1.0,0.029138676845909286,0.029138676845909286,B,hcp,74.46994730786767 +21,TetraBloechl,allKp_without_spin,VASP,Al,PBE,74.4482540716963,0.00531012409880394,53955.0,1.0,0.020980126323347587,-0.020980126323347587,B,hcp,74.43263473394654 +22,TetraBloechl,allKp_without_spin,VASP,Al,PBE,74.4482540716963,0.00531012409880394,69712.0,1.0,0.013533650596298387,0.013533650596298387,B,hcp,74.4583296382774 +23,TetraBloechl,allKp_without_spin,VASP,Al,PBE,74.4482540716963,0.00531012409880394,83317.0,1.0,0.007831295220773356,-0.007831295220773356,B,hcp,74.44242380913323 +24,TetraBloechl,allKp_without_spin,VASP,Al,PBE,74.4482540716963,0.00531012409880394,104062.0,1.0,0.002297403242005148,-0.002297403242005148,B,hcp,74.44654369509362 +0,TetraBloechl,allKp_without_spin,VASP,Al,PBE,-7.427654372973079,4.62457838327175e-06,4.0,1.0,31.872574993948632,31.872574993948632,E0,hcp,-9.795039083290227 +1,TetraBloechl,allKp_without_spin,VASP,Al,PBE,-7.427654372973079,4.62457838327175e-06,16.0,1.0,2.1185933464496998,-2.1185933464496998,E0,hcp,-7.270292581629991 +2,TetraBloechl,allKp_without_spin,VASP,Al,PBE,-7.427654372973079,4.62457838327175e-06,243.0,1.0,0.3164916160047765,-0.3164916160047765,E0,hcp,-7.404146469616807 +3,TetraBloechl,allKp_without_spin,VASP,Al,PBE,-7.427654372973079,4.62457838327175e-06,363.0,1.0,0.15260400806894794,0.15260400806894794,E0,hcp,-7.438989271251746 +4,TetraBloechl,allKp_without_spin,VASP,Al,PBE,-7.427654372973079,4.62457838327175e-06,507.0,1.0,0.043155608544966466,-0.043155608544966466,E0,hcp,-7.424448923527806 +5,TetraBloechl,allKp_without_spin,VASP,Al,PBE,-7.427654372973079,4.62457838327175e-06,900.0,1.0,0.034719367251324594,0.034719367251324594,E0,hcp,-7.43023320757299 +6,TetraBloechl,allKp_without_spin,VASP,Al,PBE,-7.427654372973079,4.62457838327175e-06,1156.0,1.0,0.018072050331554738,-0.018072050331554738,E0,hcp,-7.426312043536343 +7,TetraBloechl,allKp_without_spin,VASP,Al,PBE,-7.427654372973079,4.62457838327175e-06,1300.0,1.0,0.016136005106069006,-0.016136005106069006,E0,hcp,-7.426455846284195 +8,TetraBloechl,allKp_without_spin,VASP,Al,PBE,-7.427654372973079,4.62457838327175e-06,1624.0,1.0,0.00233620950720063,0.00233620950720063,E0,hcp,-7.427827898540704 +9,TetraBloechl,allKp_without_spin,VASP,Al,PBE,-7.427654372973079,4.62457838327175e-06,2425.0,1.0,0.0119520949717871,-0.0119520949717871,E0,hcp,-7.426766612668245 +10,TetraBloechl,allKp_without_spin,VASP,Al,PBE,-7.427654372973079,4.62457838327175e-06,2909.0,1.0,0.005825503433604558,-0.005825503433604558,E0,hcp,-7.427221674712546 +11,TetraBloechl,allKp_without_spin,VASP,Al,PBE,-7.427654372973079,4.62457838327175e-06,4062.0,1.0,0.004265021872267267,-0.004265021872267267,E0,hcp,-7.427337581889475 +12,TetraBloechl,allKp_without_spin,VASP,Al,PBE,-7.427654372973079,4.62457838327175e-06,6307.0,1.0,0.00032371214979328,-0.00032371214979328,E0,hcp,-7.427630328753429 +13,TetraBloechl,allKp_without_spin,VASP,Al,PBE,-7.427654372973079,4.62457838327175e-06,7207.0,1.0,2.7764366652760467e-05,2.7764366652760467e-05,E0,hcp,-7.427656435214273 +14,TetraBloechl,allKp_without_spin,VASP,Al,PBE,-7.427654372973079,4.62457838327175e-06,9256.0,1.0,0.0012965910331394245,-0.0012965910331394245,E0,hcp,-7.427558066672508 +15,TetraBloechl,allKp_without_spin,VASP,Al,PBE,-7.427654372973079,4.62457838327175e-06,11637.0,1.0,0.0006235526453909351,0.0006235526453909351,E0,hcp,-7.427700688308413 +16,TetraBloechl,allKp_without_spin,VASP,Al,PBE,-7.427654372973079,4.62457838327175e-06,14449.0,1.0,0.00046443272157739075,0.00046443272157739075,E0,hcp,-7.427688869430433 +17,TetraBloechl,allKp_without_spin,VASP,Al,PBE,-7.427654372973079,4.62457838327175e-06,23287.0,1.0,3.739547158470453e-05,3.739547158470453e-05,E0,hcp,-7.42765715057946 +18,TetraBloechl,allKp_without_spin,VASP,Al,PBE,-7.427654372973079,4.62457838327175e-06,27612.0,1.0,0.0005090182472605396,-0.0005090182472605396,E0,hcp,-7.427616564856978 +19,TetraBloechl,allKp_without_spin,VASP,Al,PBE,-7.427654372973079,4.62457838327175e-06,35113.0,1.0,0.0008239932252832522,-0.0008239932252832522,E0,hcp,-7.42759316960425 +20,TetraBloechl,allKp_without_spin,VASP,Al,PBE,-7.427654372973079,4.62457838327175e-06,43862.0,1.0,0.00038290043465524185,-0.00038290043465524185,E0,hcp,-7.4276259324522 +21,TetraBloechl,allKp_without_spin,VASP,Al,PBE,-7.427654372973079,4.62457838327175e-06,53955.0,1.0,2.2182569842750012e-05,2.2182569842750012e-05,E0,hcp,-7.427656020617698 +22,TetraBloechl,allKp_without_spin,VASP,Al,PBE,-7.427654372973079,4.62457838327175e-06,69712.0,1.0,0.0002312512878320804,-0.0002312512878320804,E0,hcp,-7.427637196426686 +23,TetraBloechl,allKp_without_spin,VASP,Al,PBE,-7.427654372973079,4.62457838327175e-06,83317.0,1.0,0.00010751265072107836,-0.00010751265072107836,E0,hcp,-7.427646387304976 +24,TetraBloechl,allKp_without_spin,VASP,Al,PBE,-7.427654372973079,4.62457838327175e-06,104062.0,1.0,6.52066991593005e-05,-6.52066991593005e-05,E0,hcp,-7.427649529644839 +0,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.51339049563275,0.00551085588460722,4.0,1.0,9.525425538651717,-9.525425538651717,dB,hcp,4.083470844702669 +1,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.51339049563275,0.00551085588460722,16.0,1.0,8.181031869791202,-8.181031869791202,dB,hcp,4.144148580776908 +2,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.51339049563275,0.00551085588460722,243.0,1.0,6.005101695469771,6.005101695469771,dB,hcp,4.784424184809164 +3,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.51339049563275,0.00551085588460722,363.0,1.0,3.8835107904357633,3.8835107904357633,dB,hcp,4.68866850254515 +4,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.51339049563275,0.00551085588460722,507.0,1.0,0.08217416471585261,-0.08217416471585261,dB,hcp,4.509681654692599 +5,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.51339049563275,0.00551085588460722,900.0,1.0,1.916640674905837,1.916640674905837,dB,hcp,4.599895973689382 +6,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.51339049563275,0.00551085588460722,1156.0,1.0,8.432562786419384,8.432562786419384,dB,hcp,4.893984982973266 +7,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.51339049563275,0.00551085588460722,1300.0,1.0,3.5997253190355916,3.5997253190355916,dB,hcp,4.675860156050988 +8,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.51339049563275,0.00551085588460722,1624.0,1.0,1.4711336020556018,1.4711336020556018,dB,hcp,4.579788499805988 +9,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.51339049563275,0.00551085588460722,2425.0,1.0,4.323835606353963,-4.323835606353963,dB,hcp,4.318238910328786 +10,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.51339049563275,0.00551085588460722,2909.0,1.0,5.7668625291071764,5.7668625291071764,dB,hcp,4.77367152091768 +11,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.51339049563275,0.00551085588460722,4062.0,1.0,0.8425201734051593,-0.8425201734051593,dB,hcp,4.475364270202493 +12,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.51339049563275,0.00551085588460722,6307.0,1.0,2.6017724789357373,-2.6017724789357373,dB,hcp,4.395962343850476 +13,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.51339049563275,0.00551085588460722,7207.0,1.0,2.588436098592033,-2.588436098592033,dB,hcp,4.396564266773369 +14,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.51339049563275,0.00551085588460722,9256.0,1.0,0.6844375500113357,-0.6844375500113357,dB,hcp,4.482499156301997 +15,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.51339049563275,0.00551085588460722,11637.0,1.0,0.6800962153937632,0.6800962153937632,dB,hcp,4.544085893579489 +16,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.51339049563275,0.00551085588460722,14449.0,1.0,0.2266623778063391,0.2266623778063391,dB,hcp,4.523620653849837 +17,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.51339049563275,0.00551085588460722,23287.0,1.0,0.19392225631782603,-0.19392225631782603,dB,hcp,4.504638026947185 +18,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.51339049563275,0.00551085588460722,27612.0,1.0,0.7850156629232814,0.7850156629232814,dB,hcp,4.548821317952358 +19,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.51339049563275,0.00551085588460722,35113.0,1.0,0.31338368262589034,0.31338368262589034,dB,hcp,4.527534724979251 +20,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.51339049563275,0.00551085588460722,43862.0,1.0,0.1378822285012315,0.1378822285012315,dB,hcp,4.519613659029091 +21,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.51339049563275,0.00551085588460722,53955.0,1.0,0.29341798604708913,-0.29341798604708913,dB,hcp,4.500147396138024 +22,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.51339049563275,0.00551085588460722,69712.0,1.0,0.01755505695542707,-0.01755505695542707,dB,hcp,4.512598167360621 +23,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.51339049563275,0.00551085588460722,83317.0,1.0,0.3903903970234789,0.3903903970234789,dB,hcp,4.531010338707871 +24,TetraBloechl,allKp_without_spin,VASP,Al,PBE,4.51339049563275,0.00551085588460722,104062.0,1.0,0.12161899397011255,-0.12161899397011255,dB,hcp,4.507901355518019 +0,TetraBloechl,allKp_without_spin,VASP,Al,PBE,33.2677051959087,9.9265655259077e-05,4.0,1.0,7.809513436999316,-7.809513436999316,v0,hcp,30.66965928845289 +1,TetraBloechl,allKp_without_spin,VASP,Al,PBE,33.2677051959087,9.9265655259077e-05,16.0,1.0,15.887255387916143,15.887255387916143,v0,hcp,38.55303048208176 +2,TetraBloechl,allKp_without_spin,VASP,Al,PBE,33.2677051959087,9.9265655259077e-05,243.0,1.0,0.6156369714435594,0.6156369714435594,v0,hcp,33.47251348864556 +3,TetraBloechl,allKp_without_spin,VASP,Al,PBE,33.2677051959087,9.9265655259077e-05,363.0,1.0,0.030557993726149518,0.030557993726149518,v0,hcp,33.277871139175296 +4,TetraBloechl,allKp_without_spin,VASP,Al,PBE,33.2677051959087,9.9265655259077e-05,507.0,1.0,0.1497600754912374,-0.1497600754912374,v0,hcp,33.21788345549311 +5,TetraBloechl,allKp_without_spin,VASP,Al,PBE,33.2677051959087,9.9265655259077e-05,900.0,1.0,0.0045362031914372705,0.0045362031914372705,v0,hcp,33.26921428661351 +6,TetraBloechl,allKp_without_spin,VASP,Al,PBE,33.2677051959087,9.9265655259077e-05,1156.0,1.0,0.09346069156488088,-0.09346069156488088,v0,hcp,33.236612968564835 +7,TetraBloechl,allKp_without_spin,VASP,Al,PBE,33.2677051959087,9.9265655259077e-05,1300.0,1.0,0.043874032449325286,-0.043874032449325286,v0,hcp,33.2531093121359 +8,TetraBloechl,allKp_without_spin,VASP,Al,PBE,33.2677051959087,9.9265655259077e-05,1624.0,1.0,0.01456577559797719,-0.01456577559797719,v0,hcp,33.262859496623264 +9,TetraBloechl,allKp_without_spin,VASP,Al,PBE,33.2677051959087,9.9265655259077e-05,2425.0,1.0,0.00899546528650755,0.00899546528650755,v0,hcp,33.27069778078121 +10,TetraBloechl,allKp_without_spin,VASP,Al,PBE,33.2677051959087,9.9265655259077e-05,2909.0,1.0,0.018682991826397325,-0.018682991826397325,v0,hcp,33.261489793266115 +11,TetraBloechl,allKp_without_spin,VASP,Al,PBE,33.2677051959087,9.9265655259077e-05,4062.0,1.0,0.012486707641948595,-0.012486707641948595,v0,hcp,33.2635511548217 +12,TetraBloechl,allKp_without_spin,VASP,Al,PBE,33.2677051959087,9.9265655259077e-05,6307.0,1.0,0.002720742036956669,0.002720742036956669,v0,hcp,33.26861032434869 +13,TetraBloechl,allKp_without_spin,VASP,Al,PBE,33.2677051959087,9.9265655259077e-05,7207.0,1.0,0.006003842871612329,0.006003842871612329,v0,hcp,33.26970253665565 +14,TetraBloechl,allKp_without_spin,VASP,Al,PBE,33.2677051959087,9.9265655259077e-05,9256.0,1.0,0.002221253303193961,-0.002221253303193961,v0,hcp,33.266966235908136 +15,TetraBloechl,allKp_without_spin,VASP,Al,PBE,33.2677051959087,9.9265655259077e-05,11637.0,1.0,0.003299696089469314,-0.003299696089469314,v0,hcp,33.26660746274129 +16,TetraBloechl,allKp_without_spin,VASP,Al,PBE,33.2677051959087,9.9265655259077e-05,14449.0,1.0,0.0013726173446122936,-0.0013726173446122936,v0,hcp,33.26724855761702 +17,TetraBloechl,allKp_without_spin,VASP,Al,PBE,33.2677051959087,9.9265655259077e-05,23287.0,1.0,0.0015137228467183624,-0.0015137228467183624,v0,hcp,33.26720161505457 +18,TetraBloechl,allKp_without_spin,VASP,Al,PBE,33.2677051959087,9.9265655259077e-05,27612.0,1.0,0.0026569430899637237,-0.0026569430899637237,v0,hcp,33.266821291914304 +19,TetraBloechl,allKp_without_spin,VASP,Al,PBE,33.2677051959087,9.9265655259077e-05,35113.0,1.0,0.0014738697549957762,-0.0014738697549957762,v0,hcp,33.26721487326363 +20,TetraBloechl,allKp_without_spin,VASP,Al,PBE,33.2677051959087,9.9265655259077e-05,43862.0,1.0,0.00280463148536919,-0.00280463148536919,v0,hcp,33.266772159374305 +21,TetraBloechl,allKp_without_spin,VASP,Al,PBE,33.2677051959087,9.9265655259077e-05,53955.0,1.0,0.0005732388166852508,-0.0005732388166852508,v0,hcp,33.267514492509086 +22,TetraBloechl,allKp_without_spin,VASP,Al,PBE,33.2677051959087,9.9265655259077e-05,69712.0,1.0,0.0017610292930225245,-0.0017610292930225245,v0,hcp,33.26711934187507 +23,TetraBloechl,allKp_without_spin,VASP,Al,PBE,33.2677051959087,9.9265655259077e-05,83317.0,1.0,0.0009063275453141807,-0.0009063275453141807,v0,hcp,33.267403681532805 +24,TetraBloechl,allKp_without_spin,VASP,Al,PBE,33.2677051959087,9.9265655259077e-05,104062.0,1.0,0.00017683647926463434,-0.00017683647926463434,v0,hcp,33.267646366470096 +0,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,64.0,1.0,6.834853689093822,6.834853689093822,B,bcc,145.68563697057553 +1,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,216.0,1.0,1.4543473110462124,-1.4543473110462124,B,bcc,134.382045623908 +2,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,512.0,1.0,0.4258365444378648,-0.4258365444378648,B,bcc,135.78457711050027 +3,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,1000.0,1.0,0.7863299810740835,-0.7863299810740835,B,bcc,135.29298926134294 +4,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,1728.0,1.0,0.22131199220938744,0.22131199220938744,B,bcc,136.66706296151665 +5,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,2744.0,1.0,0.503162542513253,0.503162542513253,B,bcc,137.0514092261825 +6,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,4096.0,1.0,0.11324895814090785,-0.11324895814090785,B,bcc,136.21083801736958 +7,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,5832.0,1.0,0.13526296683536318,-0.13526296683536318,B,bcc,136.1808185549172 +8,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,8000.0,1.0,0.07684467959725037,-0.07684467959725037,B,bcc,136.26048081019377 +9,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,10648.0,1.0,0.04294520387425381,-0.04294520387425381,B,bcc,136.30670792188192 +10,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,13824.0,1.0,0.05637874145578625,-0.05637874145578625,B,bcc,136.2883892420527 +11,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,17576.0,1.0,0.09969469476332883,-0.09969469476332883,B,bcc,136.2293213252569 +12,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,21952.0,1.0,0.11172541323413727,-0.11172541323413727,B,bcc,136.21291560349934 +13,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,27000.0,1.0,0.08052602093999134,-0.08052602093999134,B,bcc,136.25546073912236 +14,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,32768.0,1.0,0.03839117464575429,-0.03839117464575429,B,bcc,136.3129180361473 +15,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,39304.0,1.0,0.010765756982631266,-0.010765756982631266,B,bcc,136.3505895116055 +16,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,46656.0,1.0,0.013677285499113042,0.013677285499113042,B,bcc,136.3839213325468 +17,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,54872.0,1.0,0.005205027072742728,0.005205027072742728,B,bcc,136.37236811444612 +18,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,64000.0,1.0,0.002582322860756128,-0.002582322860756128,B,bcc,136.3617488736628 +19,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,74088.0,1.0,0.01770606936047438,-0.01770606936047438,B,bcc,136.34112533587424 +20,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,85184.0,1.0,0.023521445966549592,-0.023521445966549592,B,bcc,136.33319518184842 +21,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,97336.0,1.0,0.02986043172208669,-0.02986043172208669,B,bcc,136.32455100679078 +22,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,110592.0,1.0,0.03338193959206729,-0.03338193959206729,B,bcc,136.3197488930665 +23,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,125000.0,1.0,0.027635970475939187,-0.027635970475939187,B,bcc,136.3275843993811 +24,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,140608.0,1.0,0.02434426030008966,-0.02434426030008966,B,bcc,136.3320731488587 +25,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,157464.0,1.0,0.01640742989947612,-0.01640742989947612,B,bcc,136.342896229085 +26,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,175616.0,1.0,0.004985405507951272,-0.004985405507951272,B,bcc,136.35847190351626 +27,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,195112.0,1.0,0.0009290893432073596,-0.0009290893432073596,B,bcc,136.36400331001713 +28,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,216000.0,1.0,0.008266111784949641,-0.008266111784949641,B,bcc,136.353998159535 +29,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,238328.0,1.0,0.007416407367839753,-0.007416407367839753,B,bcc,136.35515686125987 +30,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,262144.0,1.0,0.0009588268285577402,-0.0009588268285577402,B,bcc,136.36396275841486 +31,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,287496.0,1.0,0.003844870380520157,0.003844870380520157,B,bcc,136.37051333309674 +32,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,314432.0,1.0,0.005341580422262699,0.005341580422262699,B,bcc,136.37255432579025 +33,TetraBloechl,allKp_without_spin,VASP,Au,PBE,136.365270265211,0.0009679984917706,343000.0,1.0,0.0027848345698720323,-0.0027848345698720323,B,bcc,136.36147271802335 +0,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,64.0,1.0,0.9242635974972953,-0.9242635974972953,E0,bcc,-3.170430232455128 +1,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,216.0,1.0,0.2845880266244645,-0.2845880266244645,E0,bcc,-3.190899893771791 +2,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,512.0,1.0,0.027102590301699658,-0.027102590301699658,E0,bcc,-3.1991394450623125 +3,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,1000.0,1.0,0.00012184596292112734,0.00012184596292112734,E0,bcc,-3.200010628854924 +4,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,1728.0,1.0,0.01031538074333714,0.01031538074333714,E0,bcc,-3.2003368226538997 +5,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,2744.0,1.0,0.0029806471935553552,0.0029806471935553552,E0,bcc,-3.200102110686695 +6,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,4096.0,1.0,0.0016529600664289545,0.0016529600664289545,E0,bcc,-3.2000596246092767 +7,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,5832.0,1.0,0.000995433456551197,0.000995433456551197,E0,bcc,-3.2000385837135106 +8,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,8000.0,1.0,0.0010199316602739932,-0.0010199316602739932,E0,bcc,-3.1999740918941426 +9,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,10648.0,1.0,0.000780500853823315,-0.000780500853823315,E0,bcc,-3.199981753696062 +10,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,13824.0,1.0,0.0006194240507990874,-0.0006194240507990874,E0,bcc,-3.199986908164599 +11,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,17576.0,1.0,0.0013135023634096494,-0.0013135023634096494,E0,bcc,-3.1999646976118856 +12,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,21952.0,1.0,0.001092587067821535,-0.001092587067821535,E0,bcc,-3.1999717669162115 +13,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,27000.0,1.0,0.0005614657097291362,-0.0005614657097291362,E0,bcc,-3.199988762835414 +14,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,32768.0,1.0,0.0005622349368060396,-0.0005622349368060396,E0,bcc,-3.199988738220096 +15,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,39304.0,1.0,0.0003818402188815504,-0.0003818402188815504,E0,bcc,-3.1999945108632093 +16,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,46656.0,1.0,0.00012902467944692834,-0.00012902467944692834,E0,bcc,-3.2000026009774847 +17,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,54872.0,1.0,0.0002046541054053712,-0.0002046541054053712,E0,bcc,-3.2000001808307648 +18,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,64000.0,1.0,0.0002684971378931945,-0.0002684971378931945,E0,bcc,-3.1999981378494287 +19,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,74088.0,1.0,0.00017330412084995574,-0.00017330412084995574,E0,bcc,-3.2000011840323803 +20,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,85184.0,1.0,0.0001828696993517732,-0.0001828696993517732,E0,bcc,-3.2000008779332245 +21,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,97336.0,1.0,0.00025492629021898057,-0.00025492629021898057,E0,bcc,-3.1999985721174675 +22,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,110592.0,1.0,0.00017035254740991798,-0.00017035254740991798,E0,bcc,-3.200001278482929 +23,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,125000.0,1.0,0.00012699012788245772,-0.00012699012788245772,E0,bcc,-3.200002666083272 +24,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,140608.0,1.0,0.0001831893576177224,-0.0001831893576177224,E0,bcc,-3.2000008677041385 +25,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,157464.0,1.0,8.918631235768328e-05,-8.918631235768328e-05,E0,bcc,-3.200003875807913 +26,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,175616.0,1.0,3.3799412491049014e-05,-3.3799412491049014e-05,E0,bcc,-3.200005648192436 +27,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,195112.0,1.0,6.55949964159978e-05,-6.55949964159978e-05,E0,bcc,-3.200004630731611 +28,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,216000.0,1.0,3.8442581859054654e-05,-3.8442581859054654e-05,E0,bcc,-3.200005499610704 +29,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,238328.0,1.0,7.721581136477867e-06,-7.721581136477867e-06,E0,bcc,-3.2000064826847945 +30,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,262144.0,1.0,2.385754319936406e-05,-2.385754319936406e-05,E0,bcc,-3.2000059663329226 +31,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,287496.0,1.0,7.007659814257294e-06,7.007659814257294e-06,E0,bcc,-3.200006954021496 +32,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,314432.0,1.0,2.434284052193512e-05,2.434284052193512e-05,E0,bcc,-3.2000075087484454 +33,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2000067297759105,9.61881201115987e-08,343000.0,1.0,9.452199170638607e-06,-9.452199170638607e-06,E0,bcc,-3.200006427304901 +0,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,64.0,1.0,84.34913400807301,-84.34913400807301,dB,bcc,0.937550255292496 +1,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,216.0,1.0,4.407123647319186,4.407123647319186,dB,bcc,6.254409531101423 +2,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,512.0,1.0,2.7712577249481227,-2.7712577249481227,dB,bcc,5.8243954161235285 +3,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,1000.0,1.0,0.8850041977566846,0.8850041977566846,dB,bcc,6.043420312306035 +4,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,1728.0,1.0,1.8413097738875088,1.8413097738875088,dB,bcc,6.100706889131979 +5,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,2744.0,1.0,3.2751864884821464,-3.2751864884821464,dB,bcc,5.794208042393267 +6,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,4096.0,1.0,1.1164684813550807,-1.1164684813550807,dB,bcc,5.923523993327256 +7,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,5832.0,1.0,0.563581652644291,0.563581652644291,dB,bcc,6.024165800167069 +8,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,8000.0,1.0,0.4030506622006368,0.4030506622006368,dB,bcc,6.014549343726228 +9,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,10648.0,1.0,0.03619653463846561,-0.03619653463846561,dB,bcc,5.988236657786329 +10,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,13824.0,1.0,0.2865882543539092,-0.2865882543539092,dB,bcc,5.973237179747003 +11,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,17576.0,1.0,0.2543247267184939,-0.2543247267184939,dB,bcc,5.975169895712166 +12,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,21952.0,1.0,0.3413714228779819,0.3413714228779819,dB,bcc,6.010854507504192 +13,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,27000.0,1.0,0.7297256227596269,0.7297256227596269,dB,bcc,6.034118496821509 +14,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,32768.0,1.0,0.6526864278160733,0.6526864278160733,dB,bcc,6.029503537053524 +15,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,39304.0,1.0,0.3910486921162799,0.3910486921162799,dB,bcc,6.01383037711298 +16,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,46656.0,1.0,0.09211476973192607,-0.09211476973192607,dB,bcc,5.984886929048352 +17,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,54872.0,1.0,0.13576028012860267,-0.13576028012860267,dB,bcc,5.982272386221401 +18,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,64000.0,1.0,0.20175114585523796,-0.20175114585523796,dB,bcc,5.97831926611668 +19,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,74088.0,1.0,0.2140722395510982,-0.2140722395510982,dB,bcc,5.977581182706727 +20,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,85184.0,1.0,0.11709651137510504,-0.11709651137510504,dB,bcc,5.983390421553668 +21,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,97336.0,1.0,0.10041865635683413,-0.10041865635683413,dB,bcc,5.984389492610705 +22,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,110592.0,1.0,0.2419332845754641,0.2419332845754641,dB,bcc,6.004897760318482 +23,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,125000.0,1.0,0.09067504111220763,0.09067504111220763,dB,bcc,5.99583677897424 +24,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,140608.0,1.0,0.004505666266197484,0.004505666266197484,dB,bcc,5.990674884454989 +25,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,157464.0,1.0,0.22421143097003696,0.22421143097003696,dB,bcc,6.003836149518121 +26,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,175616.0,1.0,0.3009303574534209,0.3009303574534209,dB,bcc,6.008431923908328 +27,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,195112.0,1.0,0.14416290870275086,0.14416290870275086,dB,bcc,5.999040918856368 +28,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,216000.0,1.0,0.13577670151623564,0.13577670151623564,dB,bcc,5.998538551083702 +29,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,238328.0,1.0,0.07615281176816031,0.07615281176816031,dB,bcc,5.9949668386248725 +30,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,262144.0,1.0,0.03534689800887074,0.03534689800887074,dB,bcc,5.992522399136208 +31,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,287496.0,1.0,0.0700177991939139,0.0700177991939139,dB,bcc,5.994599326526298 +32,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,314432.0,1.0,0.012665233199236145,0.012665233199236145,dB,bcc,5.9911636755586315 +33,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.99040497679874,0.000425202316566819,343000.0,1.0,0.028207501188274274,-0.028207501188274274,dB,bcc,5.988715233243728 +0,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,64.0,1.0,0.9559525985168028,0.9559525985168028,v0,bcc,18.186483671415147 +1,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,216.0,1.0,0.027120837645820788,-0.027120837645820788,v0,bcc,18.009390111952893 +2,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,512.0,1.0,0.013874548723077177,0.013874548723077177,v0,bcc,18.01677513389178 +3,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,1000.0,1.0,0.02535635940431749,0.02535635940431749,v0,bcc,18.018843498927204 +4,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,1728.0,1.0,0.0006898443884271768,0.0006898443884271768,v0,bcc,18.014400004898167 +5,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,2744.0,1.0,0.005048530176913404,0.005048530176913404,v0,bcc,18.015185190574503 +6,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,4096.0,1.0,0.007347511031757025,0.007347511031757025,v0,bcc,18.015599335324772 +7,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,5832.0,1.0,0.003938031520715096,0.003938031520715096,v0,bcc,18.014985142284544 +8,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,8000.0,1.0,0.003467084630873691,0.003467084630873691,v0,bcc,18.014900304613246 +9,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,10648.0,1.0,0.003642438125011679,0.003642438125011679,v0,bcc,18.014931893275193 +10,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,13824.0,1.0,0.0041727987555502605,0.0041727987555502605,v0,bcc,18.01502743390157 +11,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,17576.0,1.0,0.0026610989710432816,0.0026610989710432816,v0,bcc,18.014755112134107 +12,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,21952.0,1.0,0.0002708945130767609,0.0002708945130767609,v0,bcc,18.014324534112433 +13,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,27000.0,1.0,0.0012822407204594664,-0.0012822407204594664,v0,bcc,18.01404474804893 +14,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,32768.0,1.0,0.0014432784996814278,-0.0014432784996814278,v0,bcc,18.014015738259346 +15,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,39304.0,1.0,0.0011233449520411682,-0.0011233449520411682,v0,bcc,18.014073371970788 +16,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,46656.0,1.0,0.00017631181986217488,-0.00017631181986217488,v0,bcc,18.014243973130515 +17,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,54872.0,1.0,0.0003825382449919162,0.0003825382449919162,v0,bcc,18.01434464592214 +18,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,64000.0,1.0,0.00044963681358371836,0.00044963681358371836,v0,bcc,18.0143567332433 +19,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,74088.0,1.0,0.00044337575614711717,0.00044337575614711717,v0,bcc,18.01435560535915 +20,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,85184.0,1.0,0.00018495209078610024,0.00018495209078610024,v0,bcc,18.01430905220751 +21,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,97336.0,1.0,7.014213664540598e-05,7.014213664540598e-05,v0,bcc,18.014288370025803 +22,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,110592.0,1.0,0.0006413102047757175,-0.0006413102047757175,v0,bcc,18.014160207039296 +23,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,125000.0,1.0,0.00037668918239785787,-0.00037668918239785787,v0,bcc,18.014207876599922 +24,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,140608.0,1.0,0.0003905349374052752,-0.0003905349374052752,v0,bcc,18.014205382387434 +25,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,157464.0,1.0,0.0009039927082924316,-0.0009039927082924316,v0,bcc,18.01411288668881 +26,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,175616.0,1.0,0.0009837588733135195,-0.0009837588733135195,v0,bcc,18.014098517391893 +27,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,195112.0,1.0,0.0005626503172118884,-0.0005626503172118884,v0,bcc,18.014174377048334 +28,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,216000.0,1.0,0.0005064297861318497,-0.0005064297861318497,v0,bcc,18.014184504769823 +29,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,238328.0,1.0,0.00035877176351766833,-0.00035877176351766833,v0,bcc,18.01421110429316 +30,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,262144.0,1.0,0.00033685838662485864,-0.00033685838662485864,v0,bcc,18.014215051829296 +31,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,287496.0,1.0,0.0003116042338219053,-0.0003116042338219053,v0,bcc,18.014219601182013 +32,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,314432.0,1.0,0.0001355570868803193,-0.0001355570868803193,v0,bcc,18.01425131480049 +33,TetraBloechl,allKp_without_spin,VASP,Au,PBE,18.014275734427898,6.9024313412532885e-06,343000.0,1.0,0.00017448994679265193,0.00017448994679265193,v0,bcc,18.01430716752804 +0,TetraBloechl,allKp_without_spin,VASP,Au,PBE,137.171768338184,0.00544244202139382,16.0,1.0,4.536606757089059,-4.536606757089059,B,hcp,130.94882462693542 +1,TetraBloechl,allKp_without_spin,VASP,Au,PBE,137.171768338184,0.00544244202139382,36.0,1.0,0.896280076484819,0.896280076484819,B,hcp,138.40121156836105 +2,TetraBloechl,allKp_without_spin,VASP,Au,PBE,137.171768338184,0.00544244202139382,72.0,1.0,1.2766102622584974,1.2766102622584974,B,hcp,138.9229172097107 +3,TetraBloechl,allKp_without_spin,VASP,Au,PBE,137.171768338184,0.00544244202139382,128.0,1.0,1.9900856565836649,1.9900856565836649,B,hcp,139.90160402476437 +4,TetraBloechl,allKp_without_spin,VASP,Au,PBE,137.171768338184,0.00544244202139382,162.0,1.0,1.5264945727179189,1.5264945727179189,B,hcp,139.26568793716757 +5,TetraBloechl,allKp_without_spin,VASP,Au,PBE,137.171768338184,0.00544244202139382,243.0,1.0,1.023124621603902,1.023124621603902,B,hcp,138.57520647394142 +6,TetraBloechl,allKp_without_spin,VASP,Au,PBE,137.171768338184,0.00544244202139382,363.0,1.0,0.4580966216547903,0.4580966216547903,B,hcp,137.80014757480535 +7,TetraBloechl,allKp_without_spin,VASP,Au,PBE,137.171768338184,0.00544244202139382,507.0,1.0,0.2854926437390973,0.2854926437390973,B,hcp,137.56338364607635 +8,TetraBloechl,allKp_without_spin,VASP,Au,PBE,137.171768338184,0.00544244202139382,900.0,1.0,0.31229192603527633,0.31229192603527633,B,hcp,137.60014469550396 +9,TetraBloechl,allKp_without_spin,VASP,Au,PBE,137.171768338184,0.00544244202139382,1156.0,1.0,0.25451666067570866,0.25451666067570866,B,hcp,137.52089334234816 +10,TetraBloechl,allKp_without_spin,VASP,Au,PBE,137.171768338184,0.00544244202139382,1300.0,1.0,0.13922155420040686,0.13922155420040686,B,hcp,137.3627410059886 +11,TetraBloechl,allKp_without_spin,VASP,Au,PBE,137.171768338184,0.00544244202139382,1624.0,1.0,0.16990289826045654,0.16990289826045654,B,hcp,137.4048271481857 +12,TetraBloechl,allKp_without_spin,VASP,Au,PBE,137.171768338184,0.00544244202139382,2425.0,1.0,0.21593004273187671,0.21593004273187671,B,hcp,137.4679633961727 +13,TetraBloechl,allKp_without_spin,VASP,Au,PBE,137.171768338184,0.00544244202139382,2909.0,1.0,0.23483967527181576,0.23483967527181576,B,hcp,137.493902073514 +14,TetraBloechl,allKp_without_spin,VASP,Au,PBE,137.171768338184,0.00544244202139382,4062.0,1.0,0.16961706770100854,0.16961706770100854,B,hcp,137.40443506935284 +15,TetraBloechl,allKp_without_spin,VASP,Au,PBE,137.171768338184,0.00544244202139382,4738.0,1.0,0.14596001612449833,0.14596001612449833,B,hcp,137.3719842733687 +16,TetraBloechl,allKp_without_spin,VASP,Au,PBE,137.171768338184,0.00544244202139382,6307.0,1.0,0.11290267492473545,0.11290267492473545,B,hcp,137.32663893387937 +17,TetraBloechl,allKp_without_spin,VASP,Au,PBE,137.171768338184,0.00544244202139382,7207.0,1.0,0.06549086045609481,0.06549086045609481,B,hcp,137.2616033095715 +18,TetraBloechl,allKp_without_spin,VASP,Au,PBE,137.171768338184,0.00544244202139382,9256.0,1.0,0.010028821443100144,0.010028821443100144,B,hcp,137.18552504990095 +19,TetraBloechl,allKp_without_spin,VASP,Au,PBE,137.171768338184,0.00544244202139382,11637.0,1.0,0.009071379366687941,-0.009071379366687941,B,hcp,137.15932496669404 +20,TetraBloechl,allKp_without_spin,VASP,Au,PBE,137.171768338184,0.00544244202139382,14449.0,1.0,0.029977924521103136,-0.029977924521103136,B,hcp,137.1306470890073 +21,TetraBloechl,allKp_without_spin,VASP,Au,PBE,137.171768338184,0.00544244202139382,17650.0,1.0,0.045977444107560515,-0.045977444107560515,B,hcp,137.10870026506495 +22,TetraBloechl,allKp_without_spin,VASP,Au,PBE,137.171768338184,0.00544244202139382,27612.0,1.0,0.028586881820604607,-0.028586881820604607,B,hcp,137.13255520687792 +23,TetraBloechl,allKp_without_spin,VASP,Au,PBE,137.171768338184,0.00544244202139382,35113.0,1.0,0.020857382673786076,-0.020857382673786076,B,hcp,137.1431578975413 +24,TetraBloechl,allKp_without_spin,VASP,Au,PBE,137.171768338184,0.00544244202139382,43862.0,1.0,0.01364932958167574,-0.01364932958167574,B,hcp,137.1530453114305 +25,TetraBloechl,allKp_without_spin,VASP,Au,PBE,137.171768338184,0.00544244202139382,53955.0,1.0,0.009036370573622363,-0.009036370573622363,B,hcp,137.15937298887457 +26,TetraBloechl,allKp_without_spin,VASP,Au,PBE,137.171768338184,0.00544244202139382,69712.0,1.0,0.0005794259567424637,-0.0005794259567424637,B,hcp,137.17097352935292 +0,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-6.4297260524356785,3.863437021938749e-06,16.0,1.0,3.278557602980133,-3.278557602980133,E0,hcp,-6.218923780092754 +1,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-6.4297260524356785,3.863437021938749e-06,36.0,1.0,0.539274772400538,-0.539274772400538,E0,hcp,-6.395052161900429 +2,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-6.4297260524356785,3.863437021938749e-06,72.0,1.0,0.3999395252924098,-0.3999395252924098,E0,hcp,-6.404011036583966 +3,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-6.4297260524356785,3.863437021938749e-06,128.0,1.0,0.035155937833297346,0.035155937833297346,E0,hcp,-6.431986482929525 +4,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-6.4297260524356785,3.863437021938749e-06,162.0,1.0,0.2271975608096732,0.2271975608096732,E0,hcp,-6.4443342331935565 +5,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-6.4297260524356785,3.863437021938749e-06,243.0,1.0,0.1633845810612432,0.1633845810612432,E0,hcp,-6.440231233409837 +6,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-6.4297260524356785,3.863437021938749e-06,363.0,1.0,0.09446508941448828,0.09446508941448828,E0,hcp,-6.435799898900219 +7,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-6.4297260524356785,3.863437021938749e-06,507.0,1.0,0.05091116606439899,0.05091116606439899,E0,hcp,-6.432999500943721 +8,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-6.4297260524356785,3.863437021938749e-06,900.0,1.0,0.02879497607434685,0.02879497607434685,E0,hcp,-6.431577490514124 +9,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-6.4297260524356785,3.863437021938749e-06,1156.0,1.0,0.01635363438987509,0.01635363438987509,E0,hcp,-6.430777546326564 +10,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-6.4297260524356785,3.863437021938749e-06,1300.0,1.0,0.019357022179918592,0.019357022179918592,E0,hcp,-6.4309706559337565 +11,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-6.4297260524356785,3.863437021938749e-06,1624.0,1.0,0.010932779621663205,0.010932779621663205,E0,hcp,-6.430429000215269 +12,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-6.4297260524356785,3.863437021938749e-06,2425.0,1.0,0.006106974866663023,0.006106974866663023,E0,hcp,-6.430118714189697 +13,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-6.4297260524356785,3.863437021938749e-06,2909.0,1.0,0.004178793062946662,0.004178793062946662,E0,hcp,-6.429994737381925 +14,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-6.4297260524356785,3.863437021938749e-06,4062.0,1.0,0.003463132576586849,0.003463132576586849,E0,hcp,-6.429948722373187 +15,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-6.4297260524356785,3.863437021938749e-06,4738.0,1.0,0.0008800985865838166,0.0008800985865838166,E0,hcp,-6.429782640363788 +16,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-6.4297260524356785,3.863437021938749e-06,6307.0,1.0,0.0012495915819972685,0.0012495915819972685,E0,hcp,-6.429806397751176 +17,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-6.4297260524356785,3.863437021938749e-06,7207.0,1.0,0.0008725952786517879,0.0008725952786517879,E0,hcp,-6.429782157921643 +18,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-6.4297260524356785,3.863437021938749e-06,9256.0,1.0,0.0007147302543469528,0.0007147302543469528,E0,hcp,-6.429772007633048 +19,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-6.4297260524356785,3.863437021938749e-06,11637.0,1.0,0.0006139225914879548,0.0006139225914879548,E0,hcp,-6.429765525976486 +20,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-6.4297260524356785,3.863437021938749e-06,14449.0,1.0,0.00013333581096934194,0.00013333581096934194,E0,hcp,-6.429734625563055 +21,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-6.4297260524356785,3.863437021938749e-06,17650.0,1.0,0.0002855151827422014,-0.0002855151827422014,E0,hcp,-6.429707694591591 +22,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-6.4297260524356785,3.863437021938749e-06,27612.0,1.0,0.00027168618833764625,-0.00027168618833764625,E0,hcp,-6.429708583758048 +23,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-6.4297260524356785,3.863437021938749e-06,35113.0,1.0,7.383251243057572e-05,-7.383251243057572e-05,E0,hcp,-6.4297213052073925 +24,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-6.4297260524356785,3.863437021938749e-06,43862.0,1.0,0.00016928801896909834,0.00016928801896909834,E0,hcp,-6.429736937191539 +25,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-6.4297260524356785,3.863437021938749e-06,53955.0,1.0,0.00014304629694309663,0.00014304629694309663,E0,hcp,-6.429735249920701 +26,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-6.4297260524356785,3.863437021938749e-06,69712.0,1.0,8.184106012276402e-06,-8.184106012276402e-06,E0,hcp,-6.429725526220082 +0,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.85024615846614,0.0017993491088069602,16.0,1.0,17.108782502334993,-17.108782502334993,dB,hcp,4.84934026736296 +1,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.85024615846614,0.0017993491088069602,36.0,1.0,0.9155136929416088,0.9155136929416088,dB,hcp,5.903805963117688 +2,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.85024615846614,0.0017993491088069602,72.0,1.0,27.138061068669213,-27.138061068669213,dB,hcp,4.262602783314124 +3,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.85024615846614,0.0017993491088069602,128.0,1.0,15.39694349881666,-15.39694349881666,dB,hcp,4.949487062905416 +4,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.85024615846614,0.0017993491088069602,162.0,1.0,0.5984219595699739,-0.5984219595699739,dB,hcp,5.81523700076498 +5,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.85024615846614,0.0017993491088069602,243.0,1.0,0.18080235326312885,0.18080235326312885,dB,hcp,5.860823541192333 +6,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.85024615846614,0.0017993491088069602,363.0,1.0,1.239198557774834,1.239198557774834,dB,hcp,5.922742324488129 +7,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.85024615846614,0.0017993491088069602,507.0,1.0,2.1867970869549,2.1867970869549,dB,hcp,5.9781791710391685 +8,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.85024615846614,0.0017993491088069602,900.0,1.0,1.2261645937897991,1.2261645937897991,dB,hcp,5.9219798055108 +9,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.85024615846614,0.0017993491088069602,1156.0,1.0,1.5401806227342492,1.5401806227342492,dB,hcp,5.9403505161810894 +10,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.85024615846614,0.0017993491088069602,1300.0,1.0,1.3871512860428514,1.3871512860428514,dB,hcp,5.931397923289976 +11,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.85024615846614,0.0017993491088069602,1624.0,1.0,0.8057391865786767,-0.8057391865786767,dB,hcp,5.803108432656065 +12,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.85024615846614,0.0017993491088069602,2425.0,1.0,1.2935475013858102,1.2935475013858102,dB,hcp,5.925921871473897 +13,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.85024615846614,0.0017993491088069602,2909.0,1.0,0.9789518465523456,0.9789518465523456,dB,hcp,5.907517251262302 +14,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.85024615846614,0.0017993491088069602,4062.0,1.0,1.2887807656639745,1.2887807656639745,dB,hcp,5.925643005700447 +15,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.85024615846614,0.0017993491088069602,4738.0,1.0,0.6928414677984676,0.6928414677984676,dB,hcp,5.89077908982028 +16,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.85024615846614,0.0017993491088069602,6307.0,1.0,0.8594439065290026,0.8594439065290026,dB,hcp,5.900525742592024 +17,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.85024615846614,0.0017993491088069602,7207.0,1.0,1.426898965256625,1.426898965256625,dB,hcp,5.933723260366258 +18,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.85024615846614,0.0017993491088069602,9256.0,1.0,1.754884584507715,1.754884584507715,dB,hcp,5.952911226456817 +19,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.85024615846614,0.0017993491088069602,11637.0,1.0,1.6859994509102996,1.6859994509102996,dB,hcp,5.94888127657478 +20,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.85024615846614,0.0017993491088069602,14449.0,1.0,1.0865372636109278,1.0865372636109278,dB,hcp,5.9138112629908415 +21,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.85024615846614,0.0017993491088069602,17650.0,1.0,0.8735424757328006,0.8735424757328006,dB,hcp,5.901350543595268 +22,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.85024615846614,0.0017993491088069602,27612.0,1.0,0.6149414950446834,0.6149414950446834,dB,hcp,5.886221749656806 +23,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.85024615846614,0.0017993491088069602,35113.0,1.0,0.5530676200330837,0.5530676200330837,dB,hcp,5.882601975660846 +24,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.85024615846614,0.0017993491088069602,43862.0,1.0,0.4416704506701907,0.4416704506701907,dB,hcp,5.876084967039553 +25,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.85024615846614,0.0017993491088069602,53955.0,1.0,0.18737058304019036,0.18737058304019036,dB,hcp,5.861207798802544 +26,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.85024615846614,0.0017993491088069602,69712.0,1.0,0.1760511361462122,0.1760511361462122,dB,hcp,5.86054558329547 +0,TetraBloechl,allKp_without_spin,VASP,Au,PBE,35.967967109374,4.0918194053851e-05,16.0,2.0,1.7126939477696148,1.7126939477696148,v0,hcp,36.583988305192015 +1,TetraBloechl,allKp_without_spin,VASP,Au,PBE,35.967967109374,4.0918194053851e-05,36.0,2.0,0.09365920429086268,-0.09365920429086268,v0,hcp,35.934279797579755 +2,TetraBloechl,allKp_without_spin,VASP,Au,PBE,35.967967109374,4.0918194053851e-05,72.0,2.0,0.4324762447518637,0.4324762447518637,v0,hcp,36.123520022842214 +3,TetraBloechl,allKp_without_spin,VASP,Au,PBE,35.967967109374,4.0918194053851e-05,128.0,2.0,0.14061470935534476,0.14061470935534476,v0,hcp,36.01854336178587 +4,TetraBloechl,allKp_without_spin,VASP,Au,PBE,35.967967109374,4.0918194053851e-05,162.0,2.0,0.08807358056143623,-0.08807358056143623,v0,hcp,35.936288832885616 +5,TetraBloechl,allKp_without_spin,VASP,Au,PBE,35.967967109374,4.0918194053851e-05,243.0,2.0,0.08136339807470068,-0.08136339807470068,v0,hcp,35.938702349115424 +6,TetraBloechl,allKp_without_spin,VASP,Au,PBE,35.967967109374,4.0918194053851e-05,363.0,2.0,0.0742829657420847,-0.0742829657420847,v0,hcp,35.94124903668802 +7,TetraBloechl,allKp_without_spin,VASP,Au,PBE,35.967967109374,4.0918194053851e-05,507.0,2.0,0.047707335670593314,-0.047707335670593314,v0,hcp,35.950807750571244 +8,TetraBloechl,allKp_without_spin,VASP,Au,PBE,35.967967109374,4.0918194053851e-05,900.0,2.0,0.04458672766365335,-0.04458672766365335,v0,hcp,35.951930169832785 +9,TetraBloechl,allKp_without_spin,VASP,Au,PBE,35.967967109374,4.0918194053851e-05,1156.0,2.0,0.039334474510103315,-0.039334474510103315,v0,hcp,35.95381929851956 +10,TetraBloechl,allKp_without_spin,VASP,Au,PBE,35.967967109374,4.0918194053851e-05,1300.0,2.0,0.038793002532598084,-0.038793002532598084,v0,hcp,35.95401405498234 +11,TetraBloechl,allKp_without_spin,VASP,Au,PBE,35.967967109374,4.0918194053851e-05,1624.0,2.0,0.0321791666866078,-0.0321791666866078,v0,hcp,35.95639291728409 +12,TetraBloechl,allKp_without_spin,VASP,Au,PBE,35.967967109374,4.0918194053851e-05,2425.0,2.0,0.029655530264772436,-0.029655530264772436,v0,hcp,35.95730061800226 +13,TetraBloechl,allKp_without_spin,VASP,Au,PBE,35.967967109374,4.0918194053851e-05,2909.0,2.0,0.02750441139875926,-0.02750441139875926,v0,hcp,35.95807433172847 +14,TetraBloechl,allKp_without_spin,VASP,Au,PBE,35.967967109374,4.0918194053851e-05,4062.0,2.0,0.023965310013792908,-0.023965310013792908,v0,hcp,35.959347274550574 +15,TetraBloechl,allKp_without_spin,VASP,Au,PBE,35.967967109374,4.0918194053851e-05,4738.0,2.0,0.021172393079284108,-0.021172393079284108,v0,hcp,35.96035182999498 +16,TetraBloechl,allKp_without_spin,VASP,Au,PBE,35.967967109374,4.0918194053851e-05,6307.0,2.0,0.019053554225588173,-0.019053554225588173,v0,hcp,35.96111393325697 +17,TetraBloechl,allKp_without_spin,VASP,Au,PBE,35.967967109374,4.0918194053851e-05,7207.0,2.0,0.017608636986263016,-0.017608636986263016,v0,hcp,35.961633640614366 +18,TetraBloechl,allKp_without_spin,VASP,Au,PBE,35.967967109374,4.0918194053851e-05,9256.0,2.0,0.016258866748154816,-0.016258866748154816,v0,hcp,35.96211912552967 +19,TetraBloechl,allKp_without_spin,VASP,Au,PBE,35.967967109374,4.0918194053851e-05,11637.0,2.0,0.014008230592228749,-0.014008230592228749,v0,hcp,35.96292863360198 +20,TetraBloechl,allKp_without_spin,VASP,Au,PBE,35.967967109374,4.0918194053851e-05,14449.0,2.0,0.01008507859387748,-0.01008507859387748,v0,hcp,35.9643397116224 +21,TetraBloechl,allKp_without_spin,VASP,Au,PBE,35.967967109374,4.0918194053851e-05,17650.0,2.0,0.008863230954369937,-0.008863230954369937,v0,hcp,35.96477918537951 +22,TetraBloechl,allKp_without_spin,VASP,Au,PBE,35.967967109374,4.0918194053851e-05,27612.0,2.0,0.005740474384262818,-0.005740474384262818,v0,hcp,35.96590237743555 +23,TetraBloechl,allKp_without_spin,VASP,Au,PBE,35.967967109374,4.0918194053851e-05,35113.0,2.0,0.004805856785411154,-0.004805856785411154,v0,hcp,35.9662385403861 +24,TetraBloechl,allKp_without_spin,VASP,Au,PBE,35.967967109374,4.0918194053851e-05,43862.0,2.0,0.004012500216733881,-0.004012500216733881,v0,hcp,35.966523894615776 +25,TetraBloechl,allKp_without_spin,VASP,Au,PBE,35.967967109374,4.0918194053851e-05,53955.0,2.0,0.003227483669593864,-0.003227483669593864,v0,hcp,35.96680624910926 +26,TetraBloechl,allKp_without_spin,VASP,Au,PBE,35.967967109374,4.0918194053851e-05,69712.0,2.0,0.0025341948932268627,-0.0025341948932268627,v0,hcp,35.96705561098832 +0,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.615904530307894,0.0165058948283478,4.0,1.0,52.75054770074239,-52.75054770074239,B,hcp,20.608276005937565 +1,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.615904530307894,0.0165058948283478,16.0,1.0,13.078071435582832,13.078071435582832,B,hcp,49.32002368205717 +2,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.615904530307894,0.0165058948283478,36.0,1.0,3.2140588024838452,3.2140588024838452,B,hcp,45.01774534914721 +3,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.615904530307894,0.0165058948283478,72.0,1.0,5.001814808898293,-5.001814808898293,B,hcp,41.43431775847601 +4,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.615904530307894,0.0165058948283478,128.0,1.0,9.36809697923294,9.36809697923294,B,hcp,47.70188476507679 +5,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.615904530307894,0.0165058948283478,162.0,1.0,4.57658327447855,4.57658327447855,B,hcp,45.6120227220545 +6,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.615904530307894,0.0165058948283478,243.0,1.0,3.823180946229943,3.823180946229943,B,hcp,45.283419481836475 +7,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.615904530307894,0.0165058948283478,363.0,1.0,7.691581884501049,-7.691581884501049,B,hcp,40.26115151869346 +8,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.615904530307894,0.0165058948283478,507.0,1.0,1.4343326302268504,-1.4343326302268504,B,hcp,42.99030737966109 +9,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.615904530307894,0.0165058948283478,900.0,1.0,1.5814644768722868,1.5814644768722868,B,hcp,44.30567456672125 +10,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.615904530307894,0.0165058948283478,1156.0,1.0,1.6963059306087471,-1.6963059306087471,B,hcp,42.87604535507163 +11,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.615904530307894,0.0165058948283478,1300.0,1.0,2.329056849943868,-2.329056849943868,B,hcp,42.60006531817978 +12,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.615904530307894,0.0165058948283478,1624.0,1.0,3.092699058639857,-3.092699058639857,B,hcp,42.266995861481796 +13,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.615904530307894,0.0165058948283478,2425.0,1.0,1.3475852467478169,-1.3475852467478169,B,hcp,43.02814303562185 +14,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.615904530307894,0.0165058948283478,2909.0,1.0,0.4829120110147516,-0.4829120110147516,B,hcp,43.40527808861832 +15,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.615904530307894,0.0165058948283478,4062.0,1.0,0.724144496054979,-0.724144496054979,B,hcp,43.30006235824708 +16,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.615904530307894,0.0165058948283478,4738.0,1.0,0.5332074965771295,-0.5332074965771295,B,hcp,43.38334125765237 +17,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.615904530307894,0.0165058948283478,6307.0,1.0,0.5757200637185955,-0.5757200637185955,B,hcp,43.364799016954564 +18,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.615904530307894,0.0165058948283478,7207.0,1.0,0.7312121950010491,-0.7312121950010491,B,hcp,43.29697971742227 +19,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.615904530307894,0.0165058948283478,9256.0,1.0,1.0226711764592091,-1.0226711764592091,B,hcp,43.169857246324476 +20,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.615904530307894,0.0165058948283478,11637.0,1.0,0.8241120590397858,-0.8241120590397858,B,hcp,43.25646060141435 +21,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.615904530307894,0.0165058948283478,14449.0,1.0,0.2754123293073351,-0.2754123293073351,B,hcp,43.4957809516925 +22,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.615904530307894,0.0165058948283478,17650.0,1.0,0.2953548616203355,-0.2953548616203355,B,hcp,43.487082835837946 +23,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.615904530307894,0.0165058948283478,23287.0,1.0,0.2717493892928104,-0.2717493892928104,B,hcp,43.497378576112254 +24,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.615904530307894,0.0165058948283478,27612.0,1.0,0.2809728084385239,-0.2809728084385239,B,hcp,43.49335569842322 +25,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.615904530307894,0.0165058948283478,35113.0,1.0,0.16521631776890908,-0.16521631776890908,B,hcp,43.543843938881324 +26,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.615904530307894,0.0165058948283478,43862.0,1.0,0.27684627981146104,-0.27684627981146104,B,hcp,43.49515552120962 +27,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.615904530307894,0.0165058948283478,53955.0,1.0,0.09315584085935992,-0.09315584085935992,B,hcp,43.57527376769427 +0,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.49175264624655,1.5283063658344e-05,4.0,1.0,6.744058281699856,6.744058281699856,E0,hcp,-1.5923573141282172 +1,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.49175264624655,1.5283063658344e-05,16.0,1.0,5.470463654472632,5.470463654472632,E0,hcp,-1.5733584325741012 +2,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.49175264624655,1.5283063658344e-05,36.0,1.0,0.9390536495536256,0.9390536495536256,E0,hcp,-1.505761003913441 +3,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.49175264624655,1.5283063658344e-05,72.0,1.0,3.372299737405088,-3.372299737405088,E0,hcp,-1.4414462756744442 +4,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.49175264624655,1.5283063658344e-05,128.0,1.0,0.9055895242300422,-0.9055895242300422,E0,hcp,-1.4782434905547168 +5,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.49175264624655,1.5283063658344e-05,162.0,1.0,0.2353616937321515,-0.2353616937321515,E0,hcp,-1.48824163195205 +6,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.49175264624655,1.5283063658344e-05,243.0,1.0,0.02246850297469061,-0.02246850297469061,E0,hcp,-1.4914174717588533 +7,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.49175264624655,1.5283063658344e-05,363.0,1.0,0.4508546436696392,-0.4508546436696392,E0,hcp,-1.4850270101688827 +8,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.49175264624655,1.5283063658344e-05,507.0,1.0,0.14828731657297026,0.14828731657297026,E0,hcp,-1.4939647262155753 +9,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.49175264624655,1.5283063658344e-05,900.0,1.0,0.117867649526875,0.117867649526875,E0,hcp,-1.4935109400274358 +10,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.49175264624655,1.5283063658344e-05,1156.0,1.0,0.030998918767371056,-0.030998918767371056,E0,hcp,-1.49129021905553 +11,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.49175264624655,1.5283063658344e-05,1300.0,1.0,0.026218167629670046,-0.026218167629670046,E0,hcp,-1.4913615360371373 +12,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.49175264624655,1.5283063658344e-05,1624.0,1.0,0.02382517468462579,-0.02382517468462579,E0,hcp,-1.4913972335727192 +13,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.49175264624655,1.5283063658344e-05,2425.0,1.0,0.028254264058993787,0.028254264058993787,E0,hcp,-1.4921741299783275 +14,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.49175264624655,1.5283063658344e-05,2909.0,1.0,0.022018363830526758,0.022018363830526758,E0,hcp,-1.492081105771652 +15,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.49175264624655,1.5283063658344e-05,4062.0,1.0,0.0040405767353146535,0.0040405767353146535,E0,hcp,-1.4918129216569227 +16,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.49175264624655,1.5283063658344e-05,4738.0,1.0,0.0008884496731078987,-0.0008884496731078987,E0,hcp,-1.4917393927750409 +17,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.49175264624655,1.5283063658344e-05,6307.0,1.0,2.517980172784286e-05,-2.517980172784286e-05,E0,hcp,-1.4917522706261914 +18,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.49175264624655,1.5283063658344e-05,7207.0,1.0,0.01190475424448716,0.01190475424448716,E0,hcp,-1.4919302357330213 +19,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.49175264624655,1.5283063658344e-05,9256.0,1.0,0.002253184504821125,0.002253184504821125,E0,hcp,-1.4917862581860255 +20,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.49175264624655,1.5283063658344e-05,11637.0,1.0,0.010105848125377223,-0.010105848125377223,E0,hcp,-1.4916018919897143 +21,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.49175264624655,1.5283063658344e-05,14449.0,1.0,0.005733674534798222,0.005733674534798222,E0,hcp,-1.49183817848815 +22,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.49175264624655,1.5283063658344e-05,17650.0,1.0,0.004337957807322572,-0.004337957807322572,E0,hcp,-1.4916879346461662 +23,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.49175264624655,1.5283063658344e-05,23287.0,1.0,0.003782402182209035,0.003782402182209035,E0,hcp,-1.4918090703311948 +24,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.49175264624655,1.5283063658344e-05,27612.0,1.0,0.0012595952791087507,-0.0012595952791087507,E0,hcp,-1.491733856200642 +25,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.49175264624655,1.5283063658344e-05,35113.0,1.0,0.002412971267495653,0.002412971267495653,E0,hcp,-1.491788641809286 +26,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.49175264624655,1.5283063658344e-05,43862.0,1.0,0.0027239674123275357,-0.0027239674123275357,E0,hcp,-1.4917120113905935 +27,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.49175264624655,1.5283063658344e-05,53955.0,1.0,0.0007325281106046863,0.0007325281106046863,E0,hcp,-1.4917635737540245 +0,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8316075978381,0.00933386045047936,4.0,1.0,4.029060691229228,4.029060691229228,dB,hcp,7.106857214141624 +1,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8316075978381,0.00933386045047936,16.0,1.0,9.646304747282986,-9.646304747282986,dB,hcp,6.172609909812097 +2,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8316075978381,0.00933386045047936,36.0,1.0,12.625302814829107,-12.625302814829107,dB,hcp,5.969096451490168 +3,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8316075978381,0.00933386045047936,72.0,1.0,2.8522196454409388,-2.8522196454409388,dB,hcp,6.636755143833126 +4,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8316075978381,0.00933386045047936,128.0,1.0,22.126768699079122,22.126768699079122,dB,hcp,8.343221609440452 +5,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8316075978381,0.00933386045047936,162.0,1.0,12.014725898944876,-12.014725898944876,dB,hcp,6.01080867046636 +6,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8316075978381,0.00933386045047936,243.0,1.0,12.672738115586135,-12.672738115586135,dB,hcp,5.965855857879593 +7,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8316075978381,0.00933386045047936,363.0,1.0,28.016653295609288,28.016653295609288,dB,hcp,8.745595413040903 +8,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8316075978381,0.00933386045047936,507.0,1.0,30.47225192817124,30.47225192817124,dB,hcp,8.913352275795413 +9,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8316075978381,0.00933386045047936,900.0,1.0,8.39638706377214,8.39638706377214,dB,hcp,7.405215814430653 +10,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8316075978381,0.00933386045047936,1156.0,1.0,5.500224833125288,5.500224833125288,dB,hcp,7.207361375436065 +11,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8316075978381,0.00933386045047936,1300.0,1.0,27.337750193949862,27.337750193949862,dB,hcp,8.699215417165977 +12,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8316075978381,0.00933386045047936,1624.0,1.0,27.226584781562014,27.226584781562014,dB,hcp,8.691621032407124 +13,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8316075978381,0.00933386045047936,2425.0,1.0,15.172600927602394,15.172600927602394,dB,hcp,7.868140155597839 +14,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8316075978381,0.00933386045047936,2909.0,1.0,6.006396310466495,6.006396310466495,dB,hcp,7.241941024540195 +15,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8316075978381,0.00933386045047936,4062.0,1.0,3.402137483491732,3.402137483491732,dB,hcp,7.064028280649218 +16,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8316075978381,0.00933386045047936,4738.0,1.0,3.3505745604237767,3.3505745604237767,dB,hcp,7.060505704079241 +17,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8316075978381,0.00933386045047936,6307.0,1.0,5.48904320367908,5.48904320367908,dB,hcp,7.206597490389254 +18,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8316075978381,0.00933386045047936,7207.0,1.0,5.34226337502944,5.34226337502944,dB,hcp,7.196570068463132 +19,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8316075978381,0.00933386045047936,9256.0,1.0,6.1357798879989565,6.1357798879989565,dB,hcp,7.250780002853258 +20,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8316075978381,0.00933386045047936,11637.0,1.0,1.1951662009342825,1.1951662009342825,dB,hcp,6.913256662827919 +21,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8316075978381,0.00933386045047936,14449.0,1.0,0.3467778202810617,0.3467778202810617,dB,hcp,6.855298097756038 +22,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8316075978381,0.00933386045047936,17650.0,1.0,0.5059548392549429,0.5059548392549429,dB,hcp,6.86617244707827 +23,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8316075978381,0.00933386045047936,23287.0,1.0,1.6775759534249801,1.6775759534249801,dB,hcp,6.946213004131786 +24,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8316075978381,0.00933386045047936,27612.0,1.0,0.9320648562950806,0.9320648562950806,dB,hcp,6.8952826113775325 +25,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8316075978381,0.00933386045047936,35113.0,1.0,0.4614961791842268,0.4614961791842268,dB,hcp,6.863135205878982 +26,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8316075978381,0.00933386045047936,43862.0,1.0,1.3351307930169742,1.3351307930169742,dB,hcp,6.922818494534924 +27,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8316075978381,0.00933386045047936,53955.0,1.0,0.4271048444318583,0.4271048444318583,dB,hcp,6.86078572484104 +0,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0177095833805,0.00077796292755175,4.0,1.0,3.0198452815627115,3.0198452815627115,v0,hcp,47.40737321491745 +1,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0177095833805,0.00077796292755175,16.0,1.0,0.13616772285337794,-0.13616772285337794,v0,hcp,45.95504831613153 +2,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0177095833805,0.00077796292755175,36.0,1.0,3.604308681960023,3.604308681960023,v0,hcp,47.67632988513344 +3,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0177095833805,0.00077796292755175,72.0,1.0,0.18914122889000026,-0.18914122889000026,v0,hcp,45.93067112196746 +4,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0177095833805,0.00077796292755175,128.0,1.0,2.2937701849181438,-2.2937701849181438,v0,hcp,44.96216908117471 +5,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0177095833805,0.00077796292755175,162.0,1.0,0.3366633785421377,0.3366633785421377,v0,hcp,46.17263435919162 +6,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0177095833805,0.00077796292755175,243.0,1.0,0.18416060150578964,0.18416060150578964,v0,hcp,46.102456074148435 +7,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0177095833805,0.00077796292755175,363.0,1.0,1.4779515451920986,-1.4779515451920986,v0,hcp,45.337590133530924 +8,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0177095833805,0.00077796292755175,507.0,1.0,0.7060074783667578,-0.7060074783667578,v0,hcp,45.69282111234874 +9,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0177095833805,0.00077796292755175,900.0,1.0,0.14398360725246862,-0.14398360725246862,v0,hcp,45.95145162514738 +10,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0177095833805,0.00077796292755175,1156.0,1.0,0.18274525633907712,-0.18274525633907712,v0,hcp,45.93361440204098 +11,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0177095833805,0.00077796292755175,1300.0,1.0,0.17842308394862594,-0.17842308394862594,v0,hcp,45.93560336677931 +12,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0177095833805,0.00077796292755175,1624.0,1.0,0.3847511031778993,-0.3847511031778993,v0,hcp,45.84065593810124 +13,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0177095833805,0.00077796292755175,2425.0,1.0,0.19700387684331175,-0.19700387684331175,v0,hcp,45.92705291146674 +14,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0177095833805,0.00077796292755175,2909.0,1.0,0.07818820285844319,-0.07818820285844319,v0,hcp,45.98172916326064 +15,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0177095833805,0.00077796292755175,4062.0,1.0,0.05217350569069082,-0.05217350569069082,v0,hcp,45.99370053105229 +16,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0177095833805,0.00077796292755175,4738.0,1.0,0.08057173669103801,-0.08057173669103801,v0,hcp,45.980632315583726 +17,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0177095833805,0.00077796292755175,6307.0,1.0,0.05744824674689409,-0.05744824674689409,v0,hcp,45.99127321603177 +18,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0177095833805,0.00077796292755175,7207.0,1.0,0.030650128369808693,-0.030650128369808693,v0,hcp,46.00360509632034 +19,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0177095833805,0.00077796292755175,9256.0,1.0,0.035617936774634575,-0.035617936774634575,v0,hcp,46.00131902467596 +20,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0177095833805,0.00077796292755175,11637.0,1.0,0.017775982248932537,-0.017775982248932537,v0,hcp,46.0095294834936 +21,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0177095833805,0.00077796292755175,14449.0,1.0,0.008302689728044184,-0.008302689728044184,v0,hcp,46.01388887573384 +22,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0177095833805,0.00077796292755175,17650.0,1.0,0.0004679073223674227,-0.0004679073223674227,v0,hcp,46.01749426314778 +23,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0177095833805,0.00077796292755175,23287.0,1.0,0.008226235385188137,-0.008226235385188137,v0,hcp,46.01392405827129 +24,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0177095833805,0.00077796292755175,27612.0,1.0,0.0007734124528655448,0.0007734124528655448,v0,hcp,46.018065490076935 +25,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0177095833805,0.00077796292755175,35113.0,1.0,0.006775288977797618,-0.006775288977797618,v0,hcp,46.014591750575256 +26,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0177095833805,0.00077796292755175,43862.0,1.0,0.008527443852535472,-0.008527443852535472,v0,hcp,46.01378544903356 +27,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0177095833805,0.00077796292755175,53955.0,1.0,0.0021461999876380648,-0.0021461999876380648,v0,hcp,46.01672195130311 +0,TetraBloechl,allKp_without_spin,VASP,Co,PBE,251.62587636693402,0.16291730843047594,4.0,1.0,17.759154791079663,-17.759154791079663,B,hcp,206.93924748851947 +1,TetraBloechl,allKp_without_spin,VASP,Co,PBE,251.62587636693402,0.16291730843047594,36.0,1.0,0.9135860359162824,-0.9135860359162824,B,hcp,249.32705749769372 +2,TetraBloechl,allKp_without_spin,VASP,Co,PBE,251.62587636693402,0.16291730843047594,128.0,1.0,0.24278749151347576,0.24278749151347576,B,hcp,252.2367925201641 +3,TetraBloechl,allKp_without_spin,VASP,Co,PBE,251.62587636693402,0.16291730843047594,162.0,1.0,0.28300518275835185,0.28300518275835185,B,hcp,252.33799063821357 +4,TetraBloechl,allKp_without_spin,VASP,Co,PBE,251.62587636693402,0.16291730843047594,243.0,1.0,0.08705717023056365,-0.08705717023056365,B,hcp,251.40681799940114 +5,TetraBloechl,allKp_without_spin,VASP,Co,PBE,251.62587636693402,0.16291730843047594,363.0,1.0,1.1693205132661109,1.1693205132661109,B,hcp,254.5681893559782 +6,TetraBloechl,allKp_without_spin,VASP,Co,PBE,251.62587636693402,0.16291730843047594,507.0,1.0,0.02867788778938367,0.02867788778938367,B,hcp,251.69803735340759 +7,TetraBloechl,allKp_without_spin,VASP,Co,PBE,251.62587636693402,0.16291730843047594,900.0,1.0,0.08000174748692321,0.08000174748692321,B,hcp,251.82718146515685 +8,TetraBloechl,allKp_without_spin,VASP,Co,PBE,251.62587636693402,0.16291730843047594,1156.0,1.0,0.0506205764330211,0.0506205764330211,B,hcp,251.7532508360056 +9,TetraBloechl,allKp_without_spin,VASP,Co,PBE,251.62587636693402,0.16291730843047594,1300.0,1.0,0.0567332790159882,0.0567332790159882,B,hcp,251.76863197744967 +10,TetraBloechl,allKp_without_spin,VASP,Co,PBE,251.62587636693402,0.16291730843047594,1624.0,1.0,0.035888501990751435,0.035888501990751435,B,hcp,251.71618112458322 +11,TetraBloechl,allKp_without_spin,VASP,Co,PBE,251.62587636693402,0.16291730843047594,2425.0,1.0,0.048048552193512215,0.048048552193512215,B,hcp,251.74677895747257 +12,TetraBloechl,allKp_without_spin,VASP,Co,PBE,251.62587636693402,0.16291730843047594,2909.0,1.0,0.047553996648620915,0.047553996648620915,B,hcp,251.74553452774865 +13,TetraBloechl,allKp_without_spin,VASP,Co,PBE,251.62587636693402,0.16291730843047594,4062.0,1.0,1.2177484854337597,1.2177484854337597,B,hcp,254.69004666535176 +14,TetraBloechl,allKp_without_spin,VASP,Co,PBE,251.62587636693402,0.16291730843047594,4738.0,1.0,0.03958492475666775,0.03958492475666775,B,hcp,251.72548228076215 +15,TetraBloechl,allKp_without_spin,VASP,Co,PBE,251.62587636693402,0.16291730843047594,6307.0,1.0,1.2184805708676072,1.2184805708676072,B,hcp,254.69188878174046 +16,TetraBloechl,allKp_without_spin,VASP,Co,PBE,251.62587636693402,0.16291730843047594,7207.0,1.0,1.2166713926676216,1.2166713926676216,B,hcp,254.6873364212397 +17,TetraBloechl,allKp_without_spin,VASP,Co,PBE,251.62587636693402,0.16291730843047594,9256.0,1.0,0.03513421340172312,0.03513421340172312,B,hcp,251.71428313931077 +18,TetraBloechl,allKp_without_spin,VASP,Co,PBE,251.62587636693402,0.16291730843047594,11637.0,1.0,0.04157254567222541,0.04157254567222541,B,hcp,251.7304836493098 +19,TetraBloechl,allKp_without_spin,VASP,Co,PBE,251.62587636693402,0.16291730843047594,14449.0,1.0,0.03560230947020292,0.03560230947020292,B,hcp,251.71546099014526 +20,TetraBloechl,allKp_without_spin,VASP,Co,PBE,251.62587636693402,0.16291730843047594,17650.0,1.0,0.04469052037172876,0.04469052037172876,B,hcp,251.73832928047239 +21,TetraBloechl,allKp_without_spin,VASP,Co,PBE,251.62587636693402,0.16291730843047594,23287.0,1.0,0.041669953088497705,0.041669953088497705,B,hcp,251.73072875157462 +22,TetraBloechl,allKp_without_spin,VASP,Co,PBE,251.62587636693402,0.16291730843047594,27612.0,1.0,0.039752260843176124,0.039752260843176124,B,hcp,251.7259033416564 +23,TetraBloechl,allKp_without_spin,VASP,Co,PBE,251.62587636693402,0.16291730843047594,35113.0,1.0,1.212495161612006,1.212495161612006,B,hcp,254.67682794324688 +24,TetraBloechl,allKp_without_spin,VASP,Co,PBE,251.62587636693402,0.16291730843047594,43862.0,1.0,1.2123966043523906,1.2123966043523906,B,hcp,254.67657994767868 +25,TetraBloechl,allKp_without_spin,VASP,Co,PBE,251.62587636693402,0.16291730843047594,53955.0,1.0,1.2115798131705582,1.2115798131705582,B,hcp,254.67452468970933 +26,TetraBloechl,allKp_without_spin,VASP,Co,PBE,251.62587636693402,0.16291730843047594,69712.0,1.0,0.03530059099890267,0.03530059099890267,B,hcp,251.71470178839766 +27,TetraBloechl,allKp_without_spin,VASP,Co,PBE,251.62587636693402,0.16291730843047594,83317.0,1.0,0.03495545354005993,0.03495545354005993,B,hcp,251.71383333324226 +28,TetraBloechl,allKp_without_spin,VASP,Co,PBE,251.62587636693402,0.16291730843047594,104062.0,1.0,0.03525917943445539,0.03525917943445539,B,hcp,251.71459758618576 +0,TetraBloechl,allKp_without_spin,VASP,Co,PBE,-13.6384150871109,2.5101137537116903e-06,4.0,1.0,13.712962980900096,-13.712962980900096,E0,hcp,-11.768184275033887 +1,TetraBloechl,allKp_without_spin,VASP,Co,PBE,-13.6384150871109,2.5101137537116903e-06,36.0,1.0,0.2187097672617908,-0.2187097672617908,E0,hcp,-13.608586541215685 +2,TetraBloechl,allKp_without_spin,VASP,Co,PBE,-13.6384150871109,2.5101137537116903e-06,128.0,1.0,0.019127303550465137,0.019127303550465137,E0,hcp,-13.641023748164086 +3,TetraBloechl,allKp_without_spin,VASP,Co,PBE,-13.6384150871109,2.5101137537116903e-06,162.0,1.0,0.11451760532542833,0.11451760532542833,E0,hcp,-13.654033473473001 +4,TetraBloechl,allKp_without_spin,VASP,Co,PBE,-13.6384150871109,2.5101137537116903e-06,243.0,1.0,0.017178848021809853,-0.017178848021809853,E0,hcp,-13.636072164510503 +5,TetraBloechl,allKp_without_spin,VASP,Co,PBE,-13.6384150871109,2.5101137537116903e-06,363.0,1.0,0.04045798566658576,-0.04045798566658576,E0,hcp,-13.632897259089805 +6,TetraBloechl,allKp_without_spin,VASP,Co,PBE,-13.6384150871109,2.5101137537116903e-06,507.0,1.0,0.004956701679377011,-0.004956701679377011,E0,hcp,-13.637739071561233 +7,TetraBloechl,allKp_without_spin,VASP,Co,PBE,-13.6384150871109,2.5101137537116903e-06,900.0,1.0,0.004965884628033483,0.004965884628033483,E0,hcp,-13.639092355069218 +8,TetraBloechl,allKp_without_spin,VASP,Co,PBE,-13.6384150871109,2.5101137537116903e-06,1156.0,1.0,0.012240812032713459,-0.012240812032713459,E0,hcp,-13.636745634355846 +9,TetraBloechl,allKp_without_spin,VASP,Co,PBE,-13.6384150871109,2.5101137537116903e-06,1300.0,1.0,0.010065611599948638,-0.010065611599948638,E0,hcp,-13.637042297219846 +10,TetraBloechl,allKp_without_spin,VASP,Co,PBE,-13.6384150871109,2.5101137537116903e-06,1624.0,1.0,0.002945991565448705,-0.002945991565448705,E0,hcp,-13.638013300552773 +11,TetraBloechl,allKp_without_spin,VASP,Co,PBE,-13.6384150871109,2.5101137537116903e-06,2425.0,1.0,0.0010074197439803292,0.0010074197439803292,E0,hcp,-13.638552483197255 +12,TetraBloechl,allKp_without_spin,VASP,Co,PBE,-13.6384150871109,2.5101137537116903e-06,2909.0,1.0,0.0011073781615629373,-0.0011073781615629373,E0,hcp,-13.638264058280642 +13,TetraBloechl,allKp_without_spin,VASP,Co,PBE,-13.6384150871109,2.5101137537116903e-06,4062.0,1.0,0.0030471982640340933,-0.0030471982640340933,E0,hcp,-13.637999497563126 +14,TetraBloechl,allKp_without_spin,VASP,Co,PBE,-13.6384150871109,2.5101137537116903e-06,4738.0,1.0,0.001759768428008467,-0.001759768428008467,E0,hcp,-13.638175082588115 +15,TetraBloechl,allKp_without_spin,VASP,Co,PBE,-13.6384150871109,2.5101137537116903e-06,6307.0,1.0,0.0014847900772368735,-0.0014847900772368735,E0,hcp,-13.638212585276994 +16,TetraBloechl,allKp_without_spin,VASP,Co,PBE,-13.6384150871109,2.5101137537116903e-06,7207.0,1.0,0.001183494082669167,-0.001183494082669167,E0,hcp,-13.638253677275374 +17,TetraBloechl,allKp_without_spin,VASP,Co,PBE,-13.6384150871109,2.5101137537116903e-06,9256.0,1.0,0.0005440995291453622,-0.0005440995291453622,E0,hcp,-13.638340880558626 +18,TetraBloechl,allKp_without_spin,VASP,Co,PBE,-13.6384150871109,2.5101137537116903e-06,11637.0,1.0,0.0003000716955018985,-0.0003000716955018985,E0,hcp,-13.638374162087507 +19,TetraBloechl,allKp_without_spin,VASP,Co,PBE,-13.6384150871109,2.5101137537116903e-06,14449.0,1.0,0.0004661123842954793,-0.0004661123842954793,E0,hcp,-13.638351516769154 +20,TetraBloechl,allKp_without_spin,VASP,Co,PBE,-13.6384150871109,2.5101137537116903e-06,17650.0,1.0,0.00029923764554518913,-0.00029923764554518913,E0,hcp,-13.638374275838704 +21,TetraBloechl,allKp_without_spin,VASP,Co,PBE,-13.6384150871109,2.5101137537116903e-06,23287.0,1.0,0.00010372563877581131,-0.00010372563877581131,E0,hcp,-13.638400940577734 +22,TetraBloechl,allKp_without_spin,VASP,Co,PBE,-13.6384150871109,2.5101137537116903e-06,27612.0,1.0,4.865140881660768e-05,-4.865140881660768e-05,E0,hcp,-13.63840845182982 +23,TetraBloechl,allKp_without_spin,VASP,Co,PBE,-13.6384150871109,2.5101137537116903e-06,35113.0,1.0,0.00045753053473998465,-0.00045753053473998465,E0,hcp,-13.638352687197424 +24,TetraBloechl,allKp_without_spin,VASP,Co,PBE,-13.6384150871109,2.5101137537116903e-06,43862.0,1.0,0.0003073296200745681,-0.0003073296200745681,E0,hcp,-13.638373172221627 +25,TetraBloechl,allKp_without_spin,VASP,Co,PBE,-13.6384150871109,2.5101137537116903e-06,53955.0,1.0,0.00024827696799391345,-0.00024827696799391345,E0,hcp,-13.638381226067441 +26,TetraBloechl,allKp_without_spin,VASP,Co,PBE,-13.6384150871109,2.5101137537116903e-06,69712.0,1.0,7.997280215237496e-05,-7.997280215237496e-05,E0,hcp,-13.638404180088186 +27,TetraBloechl,allKp_without_spin,VASP,Co,PBE,-13.6384150871109,2.5101137537116903e-06,83317.0,1.0,7.385146417422199e-05,-7.385146417422199e-05,E0,hcp,-13.638405014941668 +28,TetraBloechl,allKp_without_spin,VASP,Co,PBE,-13.6384150871109,2.5101137537116903e-06,104062.0,1.0,4.668276607993577e-05,-4.668276607993577e-05,E0,hcp,-13.638408720321488 +0,TetraBloechl,allKp_without_spin,VASP,Co,PBE,4.78459245836874,0.030632443868982,4.0,1.0,0.7731138630115,-0.7731138630115,dB,hcp,4.747602110784489 +1,TetraBloechl,allKp_without_spin,VASP,Co,PBE,4.78459245836874,0.030632443868982,36.0,1.0,1.538135502833645,1.538135502833645,dB,hcp,4.85818597363681 +2,TetraBloechl,allKp_without_spin,VASP,Co,PBE,4.78459245836874,0.030632443868982,128.0,1.0,0.29909547874722103,-0.29909547874722103,dB,hcp,4.770281958649279 +3,TetraBloechl,allKp_without_spin,VASP,Co,PBE,4.78459245836874,0.030632443868982,162.0,1.0,0.08899686288670869,0.08899686288670869,dB,hcp,4.7888505955586025 +4,TetraBloechl,allKp_without_spin,VASP,Co,PBE,4.78459245836874,0.030632443868982,243.0,1.0,0.3825556671383904,-0.3825556671383904,dB,hcp,4.7662887287697755 +5,TetraBloechl,allKp_without_spin,VASP,Co,PBE,4.78459245836874,0.030632443868982,363.0,1.0,9.106155280656834,9.106155280656834,dB,hcp,5.220284877174394 +6,TetraBloechl,allKp_without_spin,VASP,Co,PBE,4.78459245836874,0.030632443868982,507.0,1.0,0.15312053113783558,-0.15312053113783558,dB,hcp,4.777266264983705 +7,TetraBloechl,allKp_without_spin,VASP,Co,PBE,4.78459245836874,0.030632443868982,900.0,1.0,0.022013221690339882,0.022013221690339882,dB,hcp,4.78564570131358 +8,TetraBloechl,allKp_without_spin,VASP,Co,PBE,4.78459245836874,0.030632443868982,1156.0,1.0,0.049937561435853116,-0.049937561435853116,dB,hcp,4.782203149570387 +9,TetraBloechl,allKp_without_spin,VASP,Co,PBE,4.78459245836874,0.030632443868982,1300.0,1.0,0.21395722818624827,-0.21395722818624827,dB,hcp,4.774355476964806 +10,TetraBloechl,allKp_without_spin,VASP,Co,PBE,4.78459245836874,0.030632443868982,1624.0,1.0,0.16394490149716734,-0.16394490149716734,dB,hcp,4.776748362975827 +11,TetraBloechl,allKp_without_spin,VASP,Co,PBE,4.78459245836874,0.030632443868982,2425.0,1.0,0.043663241043668775,-0.043663241043668775,dB,hcp,4.7825033502306855 +12,TetraBloechl,allKp_without_spin,VASP,Co,PBE,4.78459245836874,0.030632443868982,2909.0,1.0,0.027804852293077012,-0.027804852293077012,dB,hcp,4.783262109502865 +13,TetraBloechl,allKp_without_spin,VASP,Co,PBE,4.78459245836874,0.030632443868982,4062.0,1.0,8.963981085929989,8.963981085929989,dB,hcp,5.213482421375747 +14,TetraBloechl,allKp_without_spin,VASP,Co,PBE,4.78459245836874,0.030632443868982,4738.0,1.0,0.2637240266611266,-0.2637240266611266,dB,hcp,4.771974338478206 +15,TetraBloechl,allKp_without_spin,VASP,Co,PBE,4.78459245836874,0.030632443868982,6307.0,1.0,8.913691655392677,8.913691655392677,dB,hcp,5.211076277074902 +16,TetraBloechl,allKp_without_spin,VASP,Co,PBE,4.78459245836874,0.030632443868982,7207.0,1.0,8.941696691807449,8.941696691807449,dB,hcp,5.212416203935168 +17,TetraBloechl,allKp_without_spin,VASP,Co,PBE,4.78459245836874,0.030632443868982,9256.0,1.0,0.2484235860280392,-0.2484235860280392,dB,hcp,4.7727064022068335 +18,TetraBloechl,allKp_without_spin,VASP,Co,PBE,4.78459245836874,0.030632443868982,11637.0,1.0,0.20027818130167155,-0.20027818130167155,dB,hcp,4.775009963610422 +19,TetraBloechl,allKp_without_spin,VASP,Co,PBE,4.78459245836874,0.030632443868982,14449.0,1.0,0.18773856733432848,-0.18773856733432848,dB,hcp,4.7756099330346125 +20,TetraBloechl,allKp_without_spin,VASP,Co,PBE,4.78459245836874,0.030632443868982,17650.0,1.0,0.018127434930528603,-0.018127434930528603,dB,hcp,4.783725134484159 +21,TetraBloechl,allKp_without_spin,VASP,Co,PBE,4.78459245836874,0.030632443868982,23287.0,1.0,0.21302901992059772,-0.21302901992059772,dB,hcp,4.7743998879474825 +22,TetraBloechl,allKp_without_spin,VASP,Co,PBE,4.78459245836874,0.030632443868982,27612.0,1.0,0.2216748372245005,-0.2216748372245005,dB,hcp,4.773986220824796 +23,TetraBloechl,allKp_without_spin,VASP,Co,PBE,4.78459245836874,0.030632443868982,35113.0,1.0,8.932748665927878,8.932748665927878,dB,hcp,5.21198807736376 +24,TetraBloechl,allKp_without_spin,VASP,Co,PBE,4.78459245836874,0.030632443868982,43862.0,1.0,8.937016005491449,8.937016005491449,dB,hcp,5.212192252170691 +25,TetraBloechl,allKp_without_spin,VASP,Co,PBE,4.78459245836874,0.030632443868982,53955.0,1.0,8.928773932775485,8.928773932775485,dB,hcp,5.21179790258111 +26,TetraBloechl,allKp_without_spin,VASP,Co,PBE,4.78459245836874,0.030632443868982,69712.0,1.0,0.018665569988121983,0.018665569988121983,dB,hcp,4.785485529822704 +27,TetraBloechl,allKp_without_spin,VASP,Co,PBE,4.78459245836874,0.030632443868982,83317.0,1.0,0.0360998212102937,0.0360998212102937,dB,hcp,4.786319687691853 +28,TetraBloechl,allKp_without_spin,VASP,Co,PBE,4.78459245836874,0.030632443868982,104062.0,1.0,0.023222002606154438,0.023222002606154438,dB,hcp,4.7857035365541165 +0,TetraBloechl,allKp_without_spin,VASP,Co,PBE,20.5737792531801,0.000191938009904656,4.0,1.0,7.683903480252397,7.683903480252397,v0,hcp,22.154648593234647 +1,TetraBloechl,allKp_without_spin,VASP,Co,PBE,20.5737792531801,0.000191938009904656,36.0,1.0,0.3494773536448467,0.3494773536448467,v0,hcp,20.645679952458845 +2,TetraBloechl,allKp_without_spin,VASP,Co,PBE,20.5737792531801,0.000191938009904656,128.0,1.0,0.03660120074646254,-0.03660120074646254,v0,hcp,20.56624900293451 +3,TetraBloechl,allKp_without_spin,VASP,Co,PBE,20.5737792531801,0.000191938009904656,162.0,1.0,0.0937780107774666,-0.0937780107774666,v0,hcp,20.55448557225472 +4,TetraBloechl,allKp_without_spin,VASP,Co,PBE,20.5737792531801,0.000191938009904656,243.0,1.0,0.02718548472158585,0.02718548472158585,v0,hcp,20.579372334795625 +5,TetraBloechl,allKp_without_spin,VASP,Co,PBE,20.5737792531801,0.000191938009904656,363.0,1.0,0.049857859997141166,0.049857859997141166,v0,hcp,20.584036899236274 +6,TetraBloechl,allKp_without_spin,VASP,Co,PBE,20.5737792531801,0.000191938009904656,507.0,1.0,0.007856723616054401,0.007856723616054401,v0,hcp,20.5753956781534 +7,TetraBloechl,allKp_without_spin,VASP,Co,PBE,20.5737792531801,0.000191938009904656,900.0,1.0,0.000563387429146952,-0.000563387429146952,v0,hcp,20.573663343094086 +8,TetraBloechl,allKp_without_spin,VASP,Co,PBE,20.5737792531801,0.000191938009904656,1156.0,1.0,0.009939866569179143,0.009939866569179143,v0,hcp,20.575824259386106 +9,TetraBloechl,allKp_without_spin,VASP,Co,PBE,20.5737792531801,0.000191938009904656,1300.0,1.0,0.004883629386218744,0.004883629386218744,v0,hcp,20.574784000309567 +10,TetraBloechl,allKp_without_spin,VASP,Co,PBE,20.5737792531801,0.000191938009904656,1624.0,1.0,0.0016914481251045028,0.0016914481251045028,v0,hcp,20.57412724798354 +11,TetraBloechl,allKp_without_spin,VASP,Co,PBE,20.5737792531801,0.000191938009904656,2425.0,1.0,0.0011691569518079738,-0.0011691569518079738,v0,hcp,20.57353871340971 +12,TetraBloechl,allKp_without_spin,VASP,Co,PBE,20.5737792531801,0.000191938009904656,2909.0,1.0,0.0008769284803306372,0.0008769284803306372,v0,hcp,20.573959670509847 +13,TetraBloechl,allKp_without_spin,VASP,Co,PBE,20.5737792531801,0.000191938009904656,4062.0,1.0,0.016478558435753216,0.016478558435753216,v0,hcp,20.577169515416774 +14,TetraBloechl,allKp_without_spin,VASP,Co,PBE,20.5737792531801,0.000191938009904656,4738.0,1.0,0.0020506006259697366,0.0020506006259697366,v0,hcp,20.57420113922625 +15,TetraBloechl,allKp_without_spin,VASP,Co,PBE,20.5737792531801,0.000191938009904656,6307.0,1.0,0.015216713088366456,0.015216713088366456,v0,hcp,20.576909906140486 +16,TetraBloechl,allKp_without_spin,VASP,Co,PBE,20.5737792531801,0.000191938009904656,7207.0,1.0,0.015025751197492472,0.015025751197492472,v0,hcp,20.576870618062607 +17,TetraBloechl,allKp_without_spin,VASP,Co,PBE,20.5737792531801,0.000191938009904656,9256.0,1.0,0.0012196478920620823,0.0012196478920620823,v0,hcp,20.574030180845078 +18,TetraBloechl,allKp_without_spin,VASP,Co,PBE,20.5737792531801,0.000191938009904656,11637.0,1.0,0.00140601093380148,0.00140601093380148,v0,hcp,20.57406852276589 +19,TetraBloechl,allKp_without_spin,VASP,Co,PBE,20.5737792531801,0.000191938009904656,14449.0,1.0,0.001057848809493199,0.001057848809493199,v0,hcp,20.573996892659 +20,TetraBloechl,allKp_without_spin,VASP,Co,PBE,20.5737792531801,0.000191938009904656,17650.0,1.0,0.00011334673182815227,0.00011334673182815227,v0,hcp,20.573802572886496 +21,TetraBloechl,allKp_without_spin,VASP,Co,PBE,20.5737792531801,0.000191938009904656,23287.0,1.0,0.0006123455575700545,0.0006123455575700545,v0,hcp,20.57390523580338 +22,TetraBloechl,allKp_without_spin,VASP,Co,PBE,20.5737792531801,0.000191938009904656,27612.0,1.0,0.00036665073343924336,0.00036665073343924336,v0,hcp,20.573854687092627 +23,TetraBloechl,allKp_without_spin,VASP,Co,PBE,20.5737792531801,0.000191938009904656,35113.0,1.0,0.015132963251037154,0.015132963251037154,v0,hcp,20.576892675633832 +24,TetraBloechl,allKp_without_spin,VASP,Co,PBE,20.5737792531801,0.000191938009904656,43862.0,1.0,0.01509352706904266,0.01509352706904266,v0,hcp,20.576884562120807 +25,TetraBloechl,allKp_without_spin,VASP,Co,PBE,20.5737792531801,0.000191938009904656,53955.0,1.0,0.015148031790733454,0.015148031790733454,v0,hcp,20.576895775801926 +26,TetraBloechl,allKp_without_spin,VASP,Co,PBE,20.5737792531801,0.000191938009904656,69712.0,1.0,0.0006013517968849133,0.0006013517968849133,v0,hcp,20.573902973971325 +27,TetraBloechl,allKp_without_spin,VASP,Co,PBE,20.5737792531801,0.000191938009904656,83317.0,1.0,0.000547734860898971,0.000547734860898971,v0,hcp,20.573891942941273 +28,TetraBloechl,allKp_without_spin,VASP,Co,PBE,20.5737792531801,0.000191938009904656,104062.0,1.0,0.0005938259799405588,0.0005938259799405588,v0,hcp,20.57390142562636 +0,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,27.0,1.0,1.5754705854901239,-1.5754705854901239,B,fcc,237.88500635944473 +1,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,125.0,1.0,0.6548071791646489,0.6548071791646489,B,fcc,243.27542725740852 +2,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,343.0,1.0,0.5113546761805159,0.5113546761805159,B,fcc,242.9287128785067 +3,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,729.0,1.0,1.4157943829494342,1.4157943829494342,B,fcc,245.11467857909287 +4,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,1331.0,1.0,0.041876583309318816,-0.041876583309318816,B,fcc,241.59159272700728 +5,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,2197.0,1.0,0.13298382445299325,0.13298382445299325,B,fcc,242.01421775209 +6,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,3375.0,1.0,0.3158843656705763,-0.3158843656705763,B,fcc,240.92933563076016 +7,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,4913.0,1.0,0.5163002296922242,0.5163002296922242,B,fcc,242.9406659255325 +8,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,6859.0,1.0,0.017001504796360797,-0.017001504796360797,B,fcc,241.65171400211474 +9,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,9261.0,1.0,0.11289045068981933,-0.11289045068981933,B,fcc,241.419957318701 +10,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,12167.0,1.0,0.016427959594061254,-0.016427959594061254,B,fcc,241.65310021960445 +11,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,15625.0,1.0,0.008663540694398408,-0.008663540694398408,B,fcc,241.67186626146736 +12,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,19683.0,1.0,0.009639721091238014,0.009639721091238014,B,fcc,241.71610392835967 +13,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,24389.0,1.0,0.11120479263279512,0.11120479263279512,B,fcc,241.96157939909125 +14,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,29791.0,1.0,0.05496856059428983,-0.05496856059428983,B,fcc,241.5599503598229 +15,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,35937.0,1.0,0.01020455635737829,-0.01020455635737829,B,fcc,241.6681417374796 +16,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,42875.0,1.0,0.02483914220260018,0.02483914220260018,B,fcc,241.75283983565075 +17,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,50653.0,1.0,0.01839593308478952,0.01839593308478952,B,fcc,241.7372670627751 +18,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,59319.0,1.0,0.06009371492085507,-0.06009371492085507,B,fcc,241.5475632305491 +19,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,68921.0,1.0,0.0007931217400749768,0.0007931217400749768,B,fcc,241.694722334204 +20,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,79507.0,1.0,0.05242310117591795,0.05242310117591795,B,fcc,241.81950827993816 +21,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,91125.0,1.0,0.0135140524769752,-0.0135140524769752,B,fcc,241.66014292346298 +22,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,103823.0,1.0,0.019242868943099702,-0.019242868943099702,B,fcc,241.6462967862289 +23,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,117649.0,1.0,0.028991045606347545,0.028991045606347545,B,fcc,241.76287468746543 +24,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,132651.0,1.0,0.005050525631359323,0.005050525631359323,B,fcc,241.7050121731067 +25,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,148877.0,1.0,0.0019215828133262844,0.0019215828133262844,B,fcc,241.69744974342998 +26,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,166375.0,1.0,0.0016551631333145942,0.0016551631333145942,B,fcc,241.69680582623116 +27,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,185193.0,1.0,0.02657848343990909,0.02657848343990909,B,fcc,241.75704369828296 +28,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,205379.0,1.0,0.012647815861783195,0.012647815861783195,B,fcc,241.7233742770002 +29,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,226981.0,1.0,0.019743916171523976,-0.019743916171523976,B,fcc,241.6450857911261 +30,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,250047.0,1.0,0.013008447878685315,0.013008447878685315,B,fcc,241.7242458986391 +31,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,274625.0,1.0,0.026174530515700668,0.026174530515700668,B,fcc,241.75606737312785 +32,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,300763.0,1.0,0.02096551989954309,0.02096551989954309,B,fcc,241.74347756923527 +33,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,328509.0,1.0,0.012166132807241535,0.012166132807241535,B,fcc,241.72221008371247 +34,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,241.69280541602,0.00647338126263803,357911.0,1.0,0.012779620760166843,-0.012779620760166843,B,fcc,241.66191799208323 +0,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,27.0,1.0,1.6683054879559918,-1.6683054879559918,E0,fcc,-8.939898214447942 +1,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,125.0,1.0,0.07354702529306867,0.07354702529306867,E0,fcc,-9.098260014784044 +2,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,343.0,1.0,0.02320687299052137,0.02320687299052137,E0,fcc,-9.093683302871188 +3,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,729.0,1.0,0.10134498504978262,0.10134498504978262,E0,fcc,-9.100787286708195 +4,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,1331.0,1.0,0.024481966863234537,0.024481966863234537,E0,fcc,-9.093799228966969 +5,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,2197.0,1.0,0.022722830906661037,0.022722830906661037,E0,fcc,-9.093639295829687 +6,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,3375.0,1.0,0.003354842381285921,0.003354842381285921,E0,fcc,-9.091878440930415 +7,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,4913.0,1.0,0.005806257617681557,0.005806257617681557,E0,fcc,-9.092101313146781 +8,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,6859.0,1.0,0.001580985073971916,0.001580985073971916,E0,fcc,-9.091717169390723 +9,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,9261.0,1.0,0.0011038414264651236,0.0011038414264651236,E0,fcc,-9.091673789525633 +10,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,12167.0,1.0,0.0016580838612541846,-0.0016580838612541846,E0,fcc,-9.091422687059934 +11,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,15625.0,1.0,0.0004800817202740699,0.0004800817202740699,E0,fcc,-9.091617079953895 +12,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,19683.0,1.0,0.0006711859811627472,-0.0006711859811627472,E0,fcc,-9.091512411605411 +13,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,24389.0,1.0,9.616678928908704e-05,-9.616678928908704e-05,E0,fcc,-9.091564689897492 +14,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,29791.0,1.0,0.0007144970953832397,-0.0007144970953832397,E0,fcc,-9.091508473943657 +15,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,35937.0,1.0,9.764170766898531e-05,-9.764170766898531e-05,E0,fcc,-9.091564555804206 +16,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,42875.0,1.0,0.00023619789340728492,-0.00023619789340728492,E0,fcc,-9.091551958866834 +17,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,50653.0,1.0,0.00016471101208279958,0.00016471101208279958,E0,fcc,-9.091588407794378 +18,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,59319.0,1.0,0.00042838411213001927,-0.00042838411213001927,E0,fcc,-9.09153448611563 +19,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,68921.0,1.0,5.5563217930983165e-05,-5.5563217930983165e-05,E0,fcc,-9.091568381401 +20,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,79507.0,1.0,0.00014797806746780817,0.00014797806746780817,E0,fcc,-9.091586886506429 +21,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,91125.0,1.0,8.007329922997835e-05,-8.007329922997835e-05,E0,fcc,-9.09156615304896 +22,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,103823.0,1.0,5.891415710433669e-05,-5.891415710433669e-05,E0,fcc,-9.091568076747905 +23,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,117649.0,1.0,1.623926751118212e-05,1.623926751118212e-05,E0,fcc,-9.09157490937669 +24,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,132651.0,1.0,8.897720857430818e-06,-8.897720857430818e-06,E0,fcc,-9.091572624028935 +25,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,148877.0,1.0,8.43993394135334e-07,8.43993394135334e-07,E0,fcc,-9.09157350970404 +26,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,166375.0,1.0,1.6363834888780532e-05,1.6363834888780532e-05,E0,fcc,-9.091574920701824 +27,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,185193.0,1.0,2.969224279325717e-05,2.969224279325717e-05,E0,fcc,-9.091576132463816 +28,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,205379.0,1.0,6.805391846440255e-05,6.805391846440255e-05,E0,fcc,-9.091579620143731 +29,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,226981.0,1.0,7.161455127870245e-05,-7.161455127870245e-05,E0,fcc,-9.091566922082242 +30,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,250047.0,1.0,2.5426551713719103e-05,2.5426551713719103e-05,E0,fcc,-9.091575744645379 +31,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,274625.0,1.0,3.6872393252262875e-05,3.6872393252262875e-05,E0,fcc,-9.091576785252467 +32,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,300763.0,1.0,1.3203043805569485e-05,1.3203043805569485e-05,E0,fcc,-9.091574633336185 +33,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,328509.0,1.0,4.364927483004214e-05,4.364927483004214e-05,E0,fcc,-9.091577401377634 +34,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.09157343297176,5.32178191476961e-07,357911.0,1.0,2.721448833024252e-05,-2.721448833024252e-05,E0,fcc,-9.091570958746567 +0,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,27.0,1.0,1.498917640411585,-1.498917640411585,dB,fcc,4.162921601074172 +1,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,125.0,1.0,1.5721340930942276,1.5721340930942276,dB,fcc,4.292712536292084 +2,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,343.0,1.0,40.01911268173356,-40.01911268173356,dB,fcc,2.534954190221657 +3,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,729.0,1.0,19.618271673443047,-19.618271673443047,dB,fcc,3.3971487943728804 +4,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,1331.0,1.0,0.1161578964021408,0.1161578964021408,dB,fcc,4.231179052449414 +5,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,2197.0,1.0,0.8256784848074742,-0.8256784848074742,dB,fcc,4.1913745049044255 +6,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,3375.0,1.0,0.26775518158547906,0.26775518158547906,dB,fcc,4.237585962891778 +7,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,4913.0,1.0,0.03741397048672443,0.03741397048672443,dB,fcc,4.2278511216054655 +8,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,6859.0,1.0,1.0520105314581625,1.0520105314581625,dB,fcc,4.270730710731448 +9,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,9261.0,1.0,3.5355515892929894,-3.5355515892929894,dB,fcc,4.076847953392532 +10,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,12167.0,1.0,1.8098906399823376,-1.8098906399823376,dB,fcc,4.149779042776812 +11,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,15625.0,1.0,1.4884010354974002,1.4884010354974002,dB,fcc,4.289173751277304 +12,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,19683.0,1.0,0.21804332666627813,-0.21804332666627813,dB,fcc,4.21705480673262 +13,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,24389.0,1.0,0.05680297708138244,-0.05680297708138244,dB,fcc,4.223869259103826 +14,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,29791.0,1.0,0.8394922063434739,0.8394922063434739,dB,fcc,4.261749112711901 +15,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,35937.0,1.0,0.19632775722060328,0.19632775722060328,dB,fcc,4.23456724715105 +16,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,42875.0,1.0,0.9454239002809028,0.9454239002809028,dB,fcc,4.2662260720139376 +17,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,50653.0,1.0,0.5123025404769873,-0.5123025404769873,dB,fcc,4.204618618133029 +18,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,59319.0,1.0,0.7707021465550493,0.7707021465550493,dB,fcc,4.258841859116584 +19,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,68921.0,1.0,0.1394165243081628,-0.1394165243081628,dB,fcc,4.220377787618912 +20,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,79507.0,1.0,0.3791806931552343,0.3791806931552343,dB,fcc,4.2422951057551135 +21,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,91125.0,1.0,0.407218518712242,0.407218518712242,dB,fcc,4.243480059938992 +22,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,103823.0,1.0,0.1750501157958072,-0.1750501157958072,dB,fcc,4.218871815865361 +23,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,117649.0,1.0,0.04884794653216329,0.04884794653216329,dB,fcc,4.22833435229416 +24,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,132651.0,1.0,0.2606765374013951,0.2606765374013951,dB,fcc,4.237286800282858 +25,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,148877.0,1.0,0.08475569289966185,-0.08475569289966185,dB,fcc,4.222687901887225 +26,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,166375.0,1.0,0.3529675299956113,0.3529675299956113,dB,fcc,4.241187266729028 +27,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,185193.0,1.0,0.7462551097435357,0.7462551097435357,dB,fcc,4.257808661356855 +28,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,205379.0,1.0,0.3225494395135499,-0.3225494395135499,dB,fcc,4.212638096335184 +29,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,226981.0,1.0,0.3645391354375052,0.3645391354375052,dB,fcc,4.241676314007488 +30,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,250047.0,1.0,0.07977365346558618,-0.07977365346558618,dB,fcc,4.222898456320544 +31,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,274625.0,1.0,0.2455130233316783,-0.2455130233316783,dB,fcc,4.215893863209118 +32,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,300763.0,1.0,0.2116539874318568,0.2116539874318568,dB,fcc,4.235214975006229 +33,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,328509.0,1.0,0.13103612206163087,-0.13103612206163087,dB,fcc,4.2207319660370795 +34,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.22626990623006,0.0009676208507372947,357911.0,1.0,0.05093188374721225,0.05093188374721225,dB,fcc,4.228422425105545 +0,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,27.0,1.0,1.7343085185656366,1.7343085185656366,v0,fcc,11.943311584922455 +1,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,125.0,1.0,0.3291894911469585,0.3291894911469585,v0,fcc,11.778354702600875 +2,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,343.0,1.0,0.07799151313095305,0.07799151313095305,v0,fcc,11.7488647914329 +3,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,729.0,1.0,0.06598247176846382,-0.06598247176846382,v0,fcc,11.731962664836516 +4,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,1331.0,1.0,0.03684307085109224,-0.03684307085109224,v0,fcc,11.735383545654617 +5,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,2197.0,1.0,0.022627277749020944,-0.022627277749020944,v0,fcc,11.737052438370528 +6,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,3375.0,1.0,0.02093533594734076,-0.02093533594734076,v0,fcc,11.737251067411362 +7,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,4913.0,1.0,0.01836388235426164,-0.01836388235426164,v0,fcc,11.7375529485755 +8,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,6859.0,1.0,0.010701344783568708,-0.010701344783568708,v0,fcc,11.738452508174133 +9,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,9261.0,1.0,0.014726863049975506,0.014726863049975506,v0,fcc,11.741437705730634 +10,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,12167.0,1.0,0.006104436835515246,0.006104436835515246,v0,fcc,11.740425458000278 +11,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,15625.0,1.0,0.014969674284892459,-0.014969674284892459,v0,fcc,11.737951418719414 +12,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,19683.0,1.0,0.005586034689084735,0.005586034689084735,v0,fcc,11.740364599097795 +13,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,24389.0,1.0,0.0018774103696868008,0.0018774103696868008,v0,fcc,11.73992921740166 +14,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,29791.0,1.0,0.0003776870488907426,0.0003776870488907426,v0,fcc,11.739753154250774 +15,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,35937.0,1.0,0.00018910259679521345,0.00018910259679521345,v0,fcc,11.739731014985225 +16,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,42875.0,1.0,0.003704469196055236,-0.003704469196055236,v0,fcc,11.739273920994243 +17,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,50653.0,1.0,0.0044093735154836595,0.0044093735154836595,v0,fcc,11.740226462502276 +18,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,59319.0,1.0,0.002233106173944855,-0.002233106173944855,v0,fcc,11.739446654728653 +19,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,68921.0,1.0,4.803051087095792e-05,4.803051087095792e-05,v0,fcc,11.739714453533118 +20,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,79507.0,1.0,0.0004221190990130618,0.0004221190990130618,v0,fcc,11.739758370444074 +21,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,91125.0,1.0,0.0006081767740630383,-0.0006081767740630383,v0,fcc,11.739637416708643 +22,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,103823.0,1.0,0.00035937103637801875,0.00035937103637801875,v0,fcc,11.739751004004235 +23,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,117649.0,1.0,0.00037821072411351576,-0.00037821072411351576,v0,fcc,11.739664414053284 +24,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,132651.0,1.0,0.0004001055503809339,-0.0004001055503809339,v0,fcc,11.739661843664432 +25,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,148877.0,1.0,0.00041598478582272297,0.00041598478582272297,v0,fcc,11.739757650293567 +26,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,166375.0,1.0,0.0006608081692850116,-0.0006608081692850116,v0,fcc,11.739631237936099 +27,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,185193.0,1.0,0.0013555692204837227,-0.0013555692204837227,v0,fcc,11.73954967501173 +28,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,205379.0,1.0,0.001026945456329612,0.001026945456329612,v0,fcc,11.73982937529726 +29,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,226981.0,1.0,0.0007565473486737052,-0.0007565473486737052,v0,fcc,11.739619998435217 +30,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,250047.0,1.0,0.00028130179061876064,0.00028130179061876064,v0,fcc,11.739741838902106 +31,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,274625.0,1.0,3.854800874361662e-05,-3.854800874361662e-05,v0,fcc,11.73970428946702 +32,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,300763.0,1.0,0.000163795119588253,-0.000163795119588253,v0,fcc,11.739689585820908 +33,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,328509.0,1.0,2.2397912852458214e-05,2.2397912852458214e-05,v0,fcc,11.739711444340749 +34,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.739708814891,2.67951807656507e-06,357911.0,1.0,1.54905568369513e-05,1.54905568369513e-05,v0,fcc,11.739710633437266 +0,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,239.906038667057,0.0051589213560071295,4.0,1.0,4.2072267555674125,4.2072267555674125,B,hcp,249.99942971407933 +1,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,239.906038667057,0.0051589213560071295,16.0,1.0,0.2991962755771899,0.2991962755771899,B,hcp,240.6238285996336 +2,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,239.906038667057,0.0051589213560071295,72.0,1.0,0.03722655682453144,-0.03722655682453144,B,hcp,239.81672990924716 +3,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,239.906038667057,0.0051589213560071295,128.0,1.0,0.2275042979109269,0.2275042979109269,B,hcp,240.4518352159724 +4,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,239.906038667057,0.0051589213560071295,162.0,1.0,0.3676702717805727,-0.3676702717805727,B,hcp,239.02397548267186 +5,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,239.906038667057,0.0051589213560071295,243.0,1.0,0.43407095243299065,-0.43407095243299065,B,hcp,238.86467624007062 +6,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,239.906038667057,0.0051589213560071295,363.0,1.0,0.14998772859434567,0.14998772859434567,B,hcp,240.26586828521442 +7,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,239.906038667057,0.0051589213560071295,507.0,1.0,0.3841166874175703,-0.3841166874175703,B,hcp,238.98451953841442 +8,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,239.906038667057,0.0051589213560071295,900.0,1.0,0.14338955108159687,-0.14338955108159687,B,hcp,239.5620384751947 +9,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,239.906038667057,0.0051589213560071295,1156.0,1.0,0.022440863985140724,-0.022440863985140724,B,hcp,239.8522016792276 +10,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,239.906038667057,0.0051589213560071295,1300.0,1.0,0.026486310148180533,0.026486310148180533,B,hcp,239.96958092452255 +11,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,239.906038667057,0.0051589213560071295,1624.0,1.0,0.008917767669421414,0.008917767669421414,B,hcp,239.92743293021027 +12,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,239.906038667057,0.0051589213560071295,2425.0,1.0,0.008182226446033381,0.008182226446033381,B,hcp,239.92566832239845 +13,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,239.906038667057,0.0051589213560071295,2909.0,1.0,0.003482316122509309,0.003482316122509309,B,hcp,239.9143929537204 +14,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,239.906038667057,0.0051589213560071295,4738.0,1.0,0.013275233924941137,0.013275233924941137,B,hcp,239.9378867548901 +15,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,239.906038667057,0.0051589213560071295,6307.0,1.0,0.03184329237780891,-0.03184329237780891,B,hcp,239.82964468573223 +16,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,239.906038667057,0.0051589213560071295,7207.0,1.0,0.00327441365233248,0.00327441365233248,B,hcp,239.9138941831399 +17,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,239.906038667057,0.0051589213560071295,9256.0,1.0,0.005471979693745436,-0.005471979693745436,B,hcp,239.8929110573371 +18,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,239.906038667057,0.0051589213560071295,11637.0,1.0,0.0465636236363221,-0.0465636236363221,B,hcp,239.79432972213127 +19,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,239.906038667057,0.0051589213560071295,14449.0,1.0,0.028854341740339032,-0.028854341740339032,B,hcp,239.83681535880433 +20,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,239.906038667057,0.0051589213560071295,17650.0,1.0,0.032403230327734844,0.032403230327734844,B,hcp,239.98377597333644 +21,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,239.906038667057,0.0051589213560071295,23287.0,1.0,0.0004243805221296564,0.0004243805221296564,B,hcp,239.90705678155646 +22,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,239.906038667057,0.0051589213560071295,27612.0,1.0,0.000585031086581243,0.000585031086581243,B,hcp,239.90744219196174 +23,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,239.906038667057,0.0051589213560071295,35113.0,1.0,0.00025522221379382936,0.00025522221379382936,B,hcp,239.90665096055992 +24,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,239.906038667057,0.0051589213560071295,43862.0,1.0,0.01486039750243444,-0.01486039750243444,B,hcp,239.87038767607876 +25,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,239.906038667057,0.0051589213560071295,53955.0,1.0,0.010595416567832541,-0.010595416567832541,B,hcp,239.88061962288884 +26,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,239.906038667057,0.0051589213560071295,69712.0,1.0,0.0003369830742038472,-0.0003369830742038472,B,hcp,239.9052302243127 +27,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,239.906038667057,0.0051589213560071295,83317.0,1.0,0.00797036477451018,-0.00797036477451018,B,hcp,239.8869172806592 +28,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,239.906038667057,0.0051589213560071295,104062.0,1.0,0.0006738092474254115,0.0006738092474254115,B,hcp,239.90765517613067 +0,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-18.166614957636398,2.53898514527548e-06,4.0,1.0,11.607604641262045,11.607604641262045,E0,hcp,-20.275323798619205 +1,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-18.166614957636398,2.53898514527548e-06,16.0,1.0,0.1224884128002129,-0.1224884128002129,E0,hcp,-18.144362959315266 +2,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-18.166614957636398,2.53898514527548e-06,72.0,1.0,0.036335922161464314,-0.036335922161464314,E0,hcp,-18.160013950566015 +3,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-18.166614957636398,2.53898514527548e-06,128.0,1.0,0.02007468364712953,0.02007468364712953,E0,hcp,-18.170261848118532 +4,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-18.166614957636398,2.53898514527548e-06,162.0,1.0,0.0020199722446224487,-0.0020199722446224487,E0,hcp,-18.166247997056466 +5,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-18.166614957636398,2.53898514527548e-06,243.0,1.0,0.05879089385761883,-0.05879089385761883,E0,hcp,-18.155934642319128 +6,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-18.166614957636398,2.53898514527548e-06,363.0,1.0,0.010642889061530941,-0.010642889061530941,E0,hcp,-18.16468150496022 +7,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-18.166614957636398,2.53898514527548e-06,507.0,1.0,0.0272440798363872,-0.0272440798363872,E0,hcp,-18.16166563055377 +8,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-18.166614957636398,2.53898514527548e-06,900.0,1.0,0.01842659606906068,-0.01842659606906068,E0,hcp,-18.163267468878733 +9,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-18.166614957636398,2.53898514527548e-06,1156.0,1.0,0.007493568282435877,-0.007493568282435877,E0,hcp,-18.165253629939944 +10,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-18.166614957636398,2.53898514527548e-06,1300.0,1.0,0.0026565864875423353,-0.0026565864875423353,E0,hcp,-18.166132345798186 +11,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-18.166614957636398,2.53898514527548e-06,1624.0,1.0,0.006699414901035253,-0.006699414901035253,E0,hcp,-18.165397900726916 +12,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-18.166614957636398,2.53898514527548e-06,2425.0,1.0,0.002408828075214541,0.002408828075214541,E0,hcp,-18.16705256015781 +13,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-18.166614957636398,2.53898514527548e-06,2909.0,1.0,0.003431269805591475,0.003431269805591475,E0,hcp,-18.167238303210137 +14,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-18.166614957636398,2.53898514527548e-06,4738.0,1.0,0.0014795328707656295,0.0014795328707656295,E0,hcp,-18.1668837386762 +15,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-18.166614957636398,2.53898514527548e-06,6307.0,1.0,0.000569145490907057,-0.000569145490907057,E0,hcp,-18.16651156316652 +16,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-18.166614957636398,2.53898514527548e-06,7207.0,1.0,0.0001109194771330557,-0.0001109194771330557,E0,hcp,-18.166594807322074 +17,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-18.166614957636398,2.53898514527548e-06,9256.0,1.0,0.000669404850992997,-0.000669404850992997,E0,hcp,-18.16649334943461 +18,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-18.166614957636398,2.53898514527548e-06,11637.0,1.0,2.7174397585800067e-06,-2.7174397585800067e-06,E0,hcp,-18.16661446396958 +19,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-18.166614957636398,2.53898514527548e-06,14449.0,1.0,0.0001312535673628604,-0.0001312535673628604,E0,hcp,-18.166591113306197 +20,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-18.166614957636398,2.53898514527548e-06,17650.0,1.0,0.0002990642585040803,0.0002990642585040803,E0,hcp,-18.16666928748872 +21,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-18.166614957636398,2.53898514527548e-06,23287.0,1.0,0.00010767801511974192,0.00010767801511974192,E0,hcp,-18.1666345190868 +22,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-18.166614957636398,2.53898514527548e-06,27612.0,1.0,8.622754810591535e-05,-8.622754810591535e-05,E0,hcp,-18.166599293009746 +23,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-18.166614957636398,2.53898514527548e-06,35113.0,1.0,1.0929521161276159e-05,-1.0929521161276159e-05,E0,hcp,-18.166612972112368 +24,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-18.166614957636398,2.53898514527548e-06,43862.0,1.0,6.357357453933983e-05,-6.357357453933983e-05,E0,hcp,-18.166603408469893 +25,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-18.166614957636398,2.53898514527548e-06,53955.0,1.0,1.2575546482471465e-06,1.2575546482471465e-06,E0,hcp,-18.16661518609151 +26,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-18.166614957636398,2.53898514527548e-06,69712.0,1.0,3.130300260398156e-05,-3.130300260398156e-05,E0,hcp,-18.166609270940445 +27,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-18.166614957636398,2.53898514527548e-06,83317.0,1.0,1.0392586541701557e-05,-1.0392586541701557e-05,E0,hcp,-18.166613069655217 +28,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-18.166614957636398,2.53898514527548e-06,104062.0,1.0,1.5276712953872876e-07,1.5276712953872876e-07,E0,hcp,-18.16661498538901 +0,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.242184510135839,0.00141744036764436,4.0,1.0,6.711089074726063,6.711089074726063,dB,hcp,4.526881291325287 +1,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.242184510135839,0.00141744036764436,16.0,1.0,7.339891678044834,-7.339891678044834,dB,hcp,3.930812762309072 +2,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.242184510135839,0.00141744036764436,72.0,1.0,0.5669187972451766,-0.5669187972451766,dB,hcp,4.218134768734056 +3,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.242184510135839,0.00141744036764436,128.0,1.0,0.3660816677063048,0.3660816677063048,dB,hcp,4.257714369937723 +4,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.242184510135839,0.00141744036764436,162.0,1.0,0.8843438733974297,-0.8843438733974297,dB,hcp,4.204669011322238 +5,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.242184510135839,0.00141744036764436,243.0,1.0,0.81655669859588,-0.81655669859588,dB,hcp,4.207544668351528 +6,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.242184510135839,0.00141744036764436,363.0,1.0,0.5812638835412431,0.5812638835412431,dB,hcp,4.26684279656644 +7,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.242184510135839,0.00141744036764436,507.0,1.0,0.6668088757265239,0.6668088757265239,dB,hcp,4.270471772974121 +8,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.242184510135839,0.00141744036764436,900.0,1.0,0.3174003231112291,-0.3174003231112291,dB,hcp,4.228719802793694 +9,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.242184510135839,0.00141744036764436,1156.0,1.0,1.2975230950884886,1.2975230950884886,dB,hcp,4.297227833891118 +10,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.242184510135839,0.00141744036764436,1300.0,1.0,0.3564963004178393,0.3564963004178393,dB,hcp,4.257307740971372 +11,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.242184510135839,0.00141744036764436,1624.0,1.0,1.0473230523261794,-1.0473230523261794,dB,hcp,4.197755133838976 +12,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.242184510135839,0.00141744036764436,2425.0,1.0,0.7040593974810917,0.7040593974810917,dB,hcp,4.272052008837938 +13,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.242184510135839,0.00141744036764436,2909.0,1.0,0.2451050869784615,0.2451050869784615,dB,hcp,4.252582320169195 +14,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.242184510135839,0.00141744036764436,4738.0,1.0,0.07920133951992503,-0.07920133951992503,dB,hcp,4.238824643178905 +15,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.242184510135839,0.00141744036764436,6307.0,1.0,0.07365555450383399,0.07365555450383399,dB,hcp,4.245309114659856 +16,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.242184510135839,0.00141744036764436,7207.0,1.0,0.32497361196390323,0.32497361196390323,dB,hcp,4.255970490364601 +17,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.242184510135839,0.00141744036764436,9256.0,1.0,0.1484173978986429,-0.1484173978986429,dB,hcp,4.235888370271836 +18,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.242184510135839,0.00141744036764436,11637.0,1.0,0.16866356555865802,0.16866356555865802,dB,hcp,4.249339529788212 +19,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.242184510135839,0.00141744036764436,14449.0,1.0,0.3998495648801447,-0.3998495648801447,dB,hcp,4.225222153830648 +20,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.242184510135839,0.00141744036764436,17650.0,1.0,0.09461271621320108,-0.09461271621320108,dB,hcp,4.238170864144024 +21,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.242184510135839,0.00141744036764436,23287.0,1.0,0.13008755335753772,-0.13008755335753772,dB,hcp,4.236665956097691 +22,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.242184510135839,0.00141744036764436,27612.0,1.0,0.111809907073619,-0.111809907073619,dB,hcp,4.237441327577165 +23,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.242184510135839,0.00141744036764436,35113.0,1.0,0.10142483312081252,0.10142483312081252,dB,hcp,4.2464871386959215 +24,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.242184510135839,0.00141744036764436,43862.0,1.0,0.0349569334250528,0.0349569334250528,dB,hcp,4.243667447750816 +25,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.242184510135839,0.00141744036764436,53955.0,1.0,0.2177246319413668,-0.2177246319413668,dB,hcp,4.232948229524872 +26,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.242184510135839,0.00141744036764436,69712.0,1.0,0.10945856826624424,0.10945856826624424,dB,hcp,4.246827944563846 +27,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.242184510135839,0.00141744036764436,83317.0,1.0,0.03121778264592497,-0.03121778264592497,dB,hcp,4.240860194196026 +28,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.242184510135839,0.00141744036764436,104062.0,1.0,0.015381360618352694,-0.015381360618352694,dB,hcp,4.24153200443824 +0,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,23.549804398101802,4.71475321717192e-05,4.0,1.0,12.718983801708298,-12.718983801708298,v0,hcp,20.554508591373246 +1,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,23.549804398101802,4.71475321717192e-05,16.0,1.0,0.3646981732327417,0.3646981732327417,v0,hcp,23.63569010454157 +2,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,23.549804398101802,4.71475321717192e-05,72.0,1.0,0.13788734046419976,0.13788734046419976,v0,hcp,23.582276597070866 +3,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,23.549804398101802,4.71475321717192e-05,128.0,1.0,0.1633175781400128,-0.1633175781400128,v0,hcp,23.51134342790211 +4,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,23.549804398101802,4.71475321717192e-05,162.0,1.0,0.049598195569170785,-0.049598195569170785,v0,hcp,23.53812412006027 +5,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,23.549804398101802,4.71475321717192e-05,243.0,1.0,0.00873867184954759,-0.00873867184954759,v0,hcp,23.547746457974238 +6,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,23.549804398101802,4.71475321717192e-05,363.0,1.0,0.01115633043832065,-0.01115633043832065,v0,hcp,23.547177104105568 +7,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,23.549804398101802,4.71475321717192e-05,507.0,1.0,0.03153781664989059,0.03153781664989059,v0,hcp,23.557231492234287 +8,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,23.549804398101802,4.71475321717192e-05,900.0,1.0,0.0017108098119971939,-0.0017108098119971939,v0,hcp,23.549401505737446 +9,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,23.549804398101802,4.71475321717192e-05,1156.0,1.0,0.00617228043776267,-0.00617228043776267,v0,hcp,23.54835083813181 +10,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,23.549804398101802,4.71475321717192e-05,1300.0,1.0,0.009273547949129162,0.009273547949129162,v0,hcp,23.551988300504583 +11,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,23.549804398101802,4.71475321717192e-05,1624.0,1.0,0.018648828822616342,0.018648828822616342,v0,hcp,23.55419616081207 +12,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,23.549804398101802,4.71475321717192e-05,2425.0,1.0,0.0013925348751058358,-0.0013925348751058358,v0,hcp,23.549476458862532 +13,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,23.549804398101802,4.71475321717192e-05,2909.0,1.0,0.010678028279604877,0.010678028279604877,v0,hcp,23.552319052875227 +14,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,23.549804398101802,4.71475321717192e-05,4738.0,1.0,0.005479662081346296,0.005479662081346296,v0,hcp,23.55109484780364 +15,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,23.549804398101802,4.71475321717192e-05,6307.0,1.0,0.0007610721140395838,0.0007610721140395838,v0,hcp,23.549983629095987 +16,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,23.549804398101802,4.71475321717192e-05,7207.0,1.0,0.0009814997051339274,-0.0009814997051339274,v0,hcp,23.54957325684107 +17,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,23.549804398101802,4.71475321717192e-05,9256.0,1.0,0.0009507100851558613,0.0009507100851558613,v0,hcp,23.55002828846725 +18,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,23.549804398101802,4.71475321717192e-05,11637.0,1.0,0.0005849397596366913,0.0005849397596366913,v0,hcp,23.549942150271047 +19,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,23.549804398101802,4.71475321717192e-05,14449.0,1.0,0.002398307723423029,0.002398307723423029,v0,hcp,23.550369194879533 +20,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,23.549804398101802,4.71475321717192e-05,17650.0,1.0,0.0021711729542212427,0.0021711729542212427,v0,hcp,23.550315705085662 +21,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,23.549804398101802,4.71475321717192e-05,23287.0,1.0,7.301963189339719e-05,-7.301963189339719e-05,v0,hcp,23.54978720212132 +22,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,23.549804398101802,4.71475321717192e-05,27612.0,1.0,0.0013008695967514613,0.0013008695967514613,v0,hcp,23.550110750347308 +23,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,23.549804398101802,4.71475321717192e-05,35113.0,1.0,0.0002889261242039453,-0.0002889261242039453,v0,hcp,23.549736356564694 +24,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,23.549804398101802,4.71475321717192e-05,43862.0,1.0,0.00019173489927520776,-0.00019173489927520776,v0,hcp,23.549759244908056 +25,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,23.549804398101802,4.71475321717192e-05,53955.0,1.0,0.0013750555789209756,0.0013750555789209756,v0,hcp,23.550128221001007 +26,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,23.549804398101802,4.71475321717192e-05,69712.0,1.0,0.0003785391175819279,0.0003785391175819279,v0,hcp,23.549893543323563 +27,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,23.549804398101802,4.71475321717192e-05,83317.0,1.0,0.0003593089155045599,-0.0003593089155045599,v0,hcp,23.549719781555012 +28,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,23.549804398101802,4.71475321717192e-05,104062.0,1.0,0.00030449316753189285,0.00030449316753189285,v0,hcp,23.549876105647158 +0,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,216.0,1.0,0.02208940739475765,0.02208940739475765,B,bcc,135.71187439414416 +1,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,512.0,1.0,0.4352397030028847,-0.4352397030028847,B,bcc,135.0913615538827 +2,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,1000.0,1.0,0.4844782037506293,-0.4844782037506293,B,bcc,135.02455381902706 +3,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,1728.0,1.0,0.23456168747488146,-0.23456168747488146,B,bcc,135.36364530438578 +4,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,2744.0,1.0,0.4861082579384522,0.4861082579384522,B,bcc,136.34146400114597 +5,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,4096.0,1.0,0.09619738885903334,0.09619738885903334,B,bcc,135.81242551371858 +6,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,5832.0,1.0,0.00856321262592946,-0.00856321262592946,B,bcc,135.67028433596056 +7,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,8000.0,1.0,0.18945870108516386,0.18945870108516386,B,bcc,135.93896423697112 +8,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,10648.0,1.0,0.1741977545011027,0.1741977545011027,B,bcc,135.91825789422 +9,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,13824.0,1.0,0.2578493815592638,0.2578493815592638,B,bcc,136.03175801375804 +10,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,17576.0,1.0,0.20740856534193505,0.20740856534193505,B,bcc,135.96331895439243 +11,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,21952.0,1.0,0.190878721177902,0.190878721177902,B,bcc,135.94089094725686 +12,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,27000.0,1.0,0.1422676574941307,0.1422676574941307,B,bcc,135.87493453095018 +13,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,32768.0,1.0,0.10533612768880912,0.10533612768880912,B,bcc,135.824825128479 +14,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,39304.0,1.0,0.10357654404232963,0.10357654404232963,B,bcc,135.82243769190143 +15,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,46656.0,1.0,0.02599493197398973,0.02599493197398973,B,bcc,135.71717348421794 +16,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,54872.0,1.0,0.0310626834052779,0.0310626834052779,B,bcc,135.72404950580258 +17,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,64000.0,1.0,0.021994078862504013,0.021994078862504013,B,bcc,135.71174505057743 +18,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,74088.0,1.0,0.033520118183871316,0.033520118183871316,B,bcc,135.72738380007678 +19,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,85184.0,1.0,0.03606451931084148,0.03606451931084148,B,bcc,135.73083609194748 +20,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,97336.0,1.0,0.022962052588069156,0.022962052588069156,B,bcc,135.71305841574946 +21,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,110592.0,1.0,0.012612573392690495,0.012612573392690495,B,bcc,135.69901604541977 +22,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,125000.0,1.0,0.01659579453265495,0.01659579453265495,B,bcc,135.7044205556658 +23,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,140608.0,1.0,0.023694925350750448,0.023694925350750448,B,bcc,135.71405279146092 +24,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,157464.0,1.0,0.01436728644019897,0.01436728644019897,B,bcc,135.70139687347594 +25,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,175616.0,1.0,0.01797851894405966,0.01797851894405966,B,bcc,135.70629666246134 +26,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,195112.0,1.0,0.0007059745123577196,-0.0007059745123577196,B,bcc,135.68094518616147 +27,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,216000.0,1.0,0.008506185360198364,-0.008506185360198364,B,bcc,135.67036171163997 +28,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,238328.0,1.0,0.011183935521832434,-0.011183935521832434,B,bcc,135.66672848926132 +29,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,262144.0,1.0,0.005944209458777943,-0.005944209458777943,B,bcc,135.67383784929908 +30,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,287496.0,1.0,0.004327701974533126,0.004327701974533126,B,bcc,135.68777497421306 +31,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,314432.0,1.0,0.009625021143945131,0.009625021143945131,B,bcc,135.69496247767356 +32,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,135.681903065815,0.0057187263894121895,343000.0,1.0,0.011087164255282582,0.011087164255282582,B,bcc,135.6969463412726 +0,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,216.0,1.0,0.5863502985917028,0.5863502985917028,E0,bcc,-3.714333916336516 +1,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,512.0,1.0,0.2050100037445031,0.2050100037445031,E0,bcc,-3.700252232424017 +2,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,1000.0,1.0,0.06202175756149007,0.06202175756149007,E0,bcc,-3.6949721313878574 +3,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,1728.0,1.0,0.04200251791423242,0.04200251791423242,E0,bcc,-3.6942328845558534 +4,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,2744.0,1.0,0.02898425512357607,0.02898425512357607,E0,bcc,-3.6937521615266204 +5,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,4096.0,1.0,0.01657965567983259,0.01657965567983259,E0,bcc,-3.6932940991325114 +6,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,5832.0,1.0,0.0076221484001349205,0.0076221484001349205,E0,bcc,-3.69296332688562 +7,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,8000.0,1.0,0.005597894284305256,0.005597894284305256,E0,bcc,-3.692888577620979 +8,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,10648.0,1.0,0.00533200357731522,0.00533200357731522,E0,bcc,-3.6928787591230607 +9,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,13824.0,1.0,0.004863738543937346,0.004863738543937346,E0,bcc,-3.6928614675850926 +10,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,17576.0,1.0,0.0033335113070069905,0.0033335113070069905,E0,bcc,-3.6928049611614178 +11,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,21952.0,1.0,0.002494987364636497,0.002494987364636497,E0,bcc,-3.6927739971398634 +12,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,27000.0,1.0,0.0022675961451455325,0.0022675961451455325,E0,bcc,-3.692765600305538 +13,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,32768.0,1.0,0.001995929012238213,0.001995929012238213,E0,bcc,-3.6927555685025872 +14,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,39304.0,1.0,0.0015029902689095524,0.0015029902689095524,E0,bcc,-3.6927373658430054 +15,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,46656.0,1.0,0.0007939472906178741,0.0007939472906178741,E0,bcc,-3.6927111831415296 +16,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,54872.0,1.0,0.0007090554410039481,0.0007090554410039481,E0,bcc,-3.6927080483555934 +17,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,64000.0,1.0,0.0007530118376698988,0.0007530118376698988,E0,bcc,-3.6927096715254826 +18,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,74088.0,1.0,0.0007569691864308591,0.0007569691864308591,E0,bcc,-3.692709817657783 +19,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,85184.0,1.0,0.0005357576470578676,0.0005357576470578676,E0,bcc,-3.692701649019385 +20,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,97336.0,1.0,0.0004615449837287047,0.0004615449837287047,E0,bcc,-3.6926989085818236 +21,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,110592.0,1.0,0.00047373109743940585,0.00047373109743940585,E0,bcc,-3.692699358576235 +22,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,125000.0,1.0,0.0004817066283262756,0.0004817066283262756,E0,bcc,-3.692699653087218 +23,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,140608.0,1.0,0.00039569823805721087,0.00039569823805721087,E0,bcc,-3.692696477070988 +24,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,157464.0,1.0,0.0002632307843418012,0.0002632307843418012,E0,bcc,-3.692691585469347 +25,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,175616.0,1.0,0.0002535658943511833,0.0002535658943511833,E0,bcc,-3.692691228575707 +26,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,195112.0,1.0,0.00023484312630426754,0.00023484312630426754,E0,bcc,-3.6926905372034473 +27,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,216000.0,1.0,0.0001993110023983876,0.0001993110023983876,E0,bcc,-3.692689225115151 +28,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,238328.0,1.0,0.00013951752647761994,0.00013951752647761994,E0,bcc,-3.6926870171323087 +29,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,262144.0,1.0,0.00013412985762504984,0.00013412985762504984,E0,bcc,-3.6926868181828394 +30,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,287496.0,1.0,0.00017189570028979916,0.00017189570028979916,E0,bcc,-3.6926882127552614 +31,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,314432.0,1.0,0.0001919286902512989,0.0001919286902512989,E0,bcc,-3.6926889525098487 +32,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-3.69268186519391,6.231536790937769e-07,343000.0,1.0,0.0001477420806828446,0.0001477420806828446,E0,bcc,-3.6926873208389304 +0,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,216.0,1.0,1.1394228091053922,-1.1394228091053922,dB,bcc,4.983425466068866 +1,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,512.0,1.0,0.18022342805024236,-0.18022342805024236,dB,bcc,5.031777385088695 +2,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,1000.0,1.0,0.9106150866193938,0.9106150866193938,dB,bcc,5.0867650514349725 +3,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,1728.0,1.0,0.3807015136107843,-0.3807015136107843,dB,bcc,5.021671561054895 +4,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,2744.0,1.0,2.4577432268103903,2.4577432268103903,dB,bcc,5.164753649035531 +5,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,4096.0,1.0,0.5460826389422062,-0.5460826389422062,dB,bcc,5.013334926422544 +6,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,5832.0,1.0,0.138729646630301,-0.138729646630301,dB,bcc,5.033869029431539 +7,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,8000.0,1.0,3.7393788412066447,3.7393788412066447,dB,bcc,5.229359134260145 +8,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,10648.0,1.0,1.5530271962843654,1.5530271962843654,dB,bcc,5.119148160637682 +9,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,13824.0,1.0,1.8753958036246896,1.8753958036246896,dB,bcc,5.135398317908955 +10,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,17576.0,1.0,1.6673834323572012,1.6673834323572012,dB,bcc,5.124912700914932 +11,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,21952.0,1.0,0.9463838612325268,0.9463838612325268,dB,bcc,5.08856810607376 +12,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,27000.0,1.0,0.49155422263864,0.49155422263864,dB,bcc,5.065640770748629 +13,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,32768.0,1.0,0.2893701878495267,0.2893701878495267,dB,bcc,5.055448952165017 +14,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,39304.0,1.0,0.03251266001198614,-0.03251266001198614,dB,bcc,5.0392232813596936 +15,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,46656.0,1.0,0.00712055041684222,0.00712055041684222,dB,bcc,5.041221136882747 +16,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,54872.0,1.0,0.31830760501988986,-0.31830760501988986,dB,bcc,5.024816752007999 +17,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,64000.0,1.0,0.2026907011844224,-0.2026907011844224,dB,bcc,5.03064484080996 +18,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,74088.0,1.0,0.1168146598575926,-0.1168146598575926,dB,bcc,5.0349737337158444 +19,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,85184.0,1.0,0.3792346726319418,-0.3792346726319418,dB,bcc,5.021745502487328 +20,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,97336.0,1.0,0.466064469032486,-0.466064469032486,dB,bcc,5.017368532102454 +21,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,110592.0,1.0,0.01033646300315553,-0.01033646300315553,dB,bcc,5.0403411528920525 +22,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,125000.0,1.0,0.08989058732952951,-0.08989058732952951,dB,bcc,5.036330939110544 +23,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,140608.0,1.0,0.06637751972891354,-0.06637751972891354,dB,bcc,5.037516200447225 +24,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,157464.0,1.0,0.056653785390278835,-0.056653785390278835,dB,bcc,5.0380063604959044 +25,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,175616.0,1.0,0.3164463701237765,-0.3164463701237765,dB,bcc,5.024910574294325 +26,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,195112.0,1.0,0.25451921446470777,-0.25451921446470777,dB,bcc,5.0280322368753225 +27,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,216000.0,1.0,0.07311354672990364,-0.07311354672990364,dB,bcc,5.037176646608368 +28,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,238328.0,1.0,0.17728036381503665,0.17728036381503665,dB,bcc,5.049798658595499 +29,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,262144.0,1.0,0.1123253959600734,0.1123253959600734,dB,bcc,5.04652436817404 +30,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,287496.0,1.0,0.07670998915372074,0.07670998915372074,dB,bcc,5.0447290445950514 +31,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,314432.0,1.0,0.09056089028556122,-0.09056089028556122,dB,bcc,5.03629715006221 +32,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.0408621997483705,0.00280839185657327,343000.0,1.0,0.07786470557148252,-0.07786470557148252,dB,bcc,5.036937147238272 +0,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,216.0,1.0,0.2089306831559569,0.2089306831559569,v0,bcc,12.085909074796767 +1,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,512.0,1.0,0.0878218251423535,0.0878218251423535,v0,bcc,12.071302485981514 +2,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,1000.0,1.0,0.0823887517532005,0.0823887517532005,v0,bcc,12.07064721872609 +3,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,1728.0,1.0,0.05316388738467264,0.05316388738467264,v0,bcc,12.067122492426016 +4,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,2744.0,1.0,0.03442304726949489,0.03442304726949489,v0,bcc,12.064862213945114 +5,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,4096.0,1.0,0.03397492695906442,0.03397492695906442,v0,bcc,12.064808167451556 +6,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,5832.0,1.0,0.026272455202263668,0.026272455202263668,v0,bcc,12.063879194627786 +7,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,8000.0,1.0,0.016036724132506782,0.016036724132506782,v0,bcc,12.062644692730801 +8,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,10648.0,1.0,0.011693705700365068,0.011693705700365068,v0,bcc,12.062120893848574 +9,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,13824.0,1.0,0.008003022333622703,0.008003022333622703,v0,bcc,12.061675771210401 +10,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,17576.0,1.0,0.006346161486962262,0.006346161486962262,v0,bcc,12.06147594201947 +11,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,21952.0,1.0,0.008120332856034921,0.008120332856034921,v0,bcc,12.061689919692952 +12,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,27000.0,1.0,0.008151169677989912,0.008151169677989912,v0,bcc,12.061693638832793 +13,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,32768.0,1.0,0.007446157632554888,0.007446157632554888,v0,bcc,12.061608609370651 +14,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,39304.0,1.0,0.0068000360960197796,0.0068000360960197796,v0,bcc,12.061530682522328 +15,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,46656.0,1.0,0.0062533882538075725,0.0062533882538075725,v0,bcc,12.061464752908352 +16,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,54872.0,1.0,0.00568090410500222,0.00568090410500222,v0,bcc,12.06139570725222 +17,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,64000.0,1.0,0.004114977388968324,0.004114977388968324,v0,bcc,12.061206845363573 +18,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,74088.0,1.0,0.0030809813991748715,0.0030809813991748715,v0,bcc,12.061082138100153 +19,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,85184.0,1.0,0.003002633525633234,0.003002633525633234,v0,bcc,12.0610726887899 +20,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,97336.0,1.0,0.003287232762674133,0.003287232762674133,v0,bcc,12.061107013480107 +21,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,110592.0,1.0,0.0024428179791378193,0.0024428179791378193,v0,bcc,12.061005171057225 +22,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,125000.0,1.0,0.0022275727464157505,0.0022275727464157505,v0,bcc,12.060979210952734 +23,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,140608.0,1.0,0.0019282855281070972,0.0019282855281070972,v0,bcc,12.06094311478762 +24,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,157464.0,1.0,0.0021404729880245537,0.0021404729880245537,v0,bcc,12.060968706102983 +25,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,175616.0,1.0,0.002545146966815884,0.002545146966815884,v0,bcc,12.061017512660234 +26,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,195112.0,1.0,0.00218491125930194,0.00218491125930194,v0,bcc,12.060974065674255 +27,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,216000.0,1.0,0.001307172728029094,0.001307172728029094,v0,bcc,12.060868204170616 +28,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,238328.0,1.0,0.0006546603336887972,0.0006546603336887972,v0,bcc,12.06078950653943 +29,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,262144.0,1.0,0.0006897643145816651,0.0006897643145816651,v0,bcc,12.060793740328961 +30,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,287496.0,1.0,0.0005984722826897527,0.0005984722826897527,v0,bcc,12.060782729861238 +31,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,314432.0,1.0,0.0010187454800774992,0.0010187454800774992,v0,bcc,12.060833417795092 +32,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,12.060710549851501,1.98340021622637e-05,343000.0,1.0,0.0008803833644745476,0.0008803833644745476,v0,bcc,12.06081673034082 +0,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,136.623105706784,0.00678736085842925,16.0,1.0,2.746489945493088,-2.746489945493088,B,hcp,132.87076584532682 +1,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,136.623105706784,0.00678736085842925,36.0,1.0,0.27526959180289706,-0.27526959180289706,B,hcp,136.2470238413965 +2,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,136.623105706784,0.00678736085842925,72.0,1.0,0.2330296005187356,-0.2330296005187356,B,hcp,136.3047334293392 +3,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,136.623105706784,0.00678736085842925,128.0,1.0,0.047064229142195116,-0.047064229142195116,B,hcp,136.55880509525298 +4,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,136.623105706784,0.00678736085842925,162.0,1.0,0.3773239229303624,0.3773239229303624,B,hcp,137.13861736886614 +5,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,136.623105706784,0.00678736085842925,243.0,1.0,0.4413264119409669,0.4413264119409669,B,hcp,137.22605955708207 +6,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,136.623105706784,0.00678736085842925,363.0,1.0,0.3022198930564399,0.3022198930564399,B,hcp,137.03600791074143 +7,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,136.623105706784,0.00678736085842925,507.0,1.0,0.2084845133079358,0.2084845133079358,B,hcp,136.90794372378298 +8,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,136.623105706784,0.00678736085842925,900.0,1.0,0.15224889652021714,0.15224889652021714,B,hcp,136.83111287761423 +9,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,136.623105706784,0.00678736085842925,1156.0,1.0,0.17609394238254772,0.17609394238254772,B,hcp,136.86369071982855 +10,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,136.623105706784,0.00678736085842925,1300.0,1.0,0.2082436456328028,-0.2082436456328028,B,hcp,136.33859677068344 +11,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,136.623105706784,0.00678736085842925,1624.0,1.0,0.20768213588482065,0.20768213588482065,B,hcp,136.90684749082806 +12,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,136.623105706784,0.00678736085842925,2425.0,1.0,0.12118340906810103,0.12118340906810103,B,hcp,136.7886702438542 +13,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,136.623105706784,0.00678736085842925,2909.0,1.0,0.1649214948504249,-0.1649214948504249,B,hcp,136.3977848385413 +14,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,136.623105706784,0.00678736085842925,4062.0,1.0,0.11010151898539987,0.11010151898539987,B,hcp,136.7735298214522 +15,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,136.623105706784,0.00678736085842925,4738.0,1.0,0.06090005969125066,0.06090005969125066,B,hcp,136.70630925971147 +16,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,136.623105706784,0.00678736085842925,6307.0,1.0,0.020040908978110426,0.020040908978110426,B,hcp,136.65048621904177 +17,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,136.623105706784,0.00678736085842925,7207.0,1.0,0.0038216601632648,-0.0038216601632648,B,hcp,136.6178844359794 +18,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,136.623105706784,0.00678736085842925,9256.0,1.0,0.040526145006795404,-0.040526145006795404,B,hcp,136.56773762885248 +19,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,136.623105706784,0.00678736085842925,11637.0,1.0,0.07933141188778538,-0.07933141188778538,B,hcp,136.51472066806187 +20,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,136.623105706784,0.00678736085842925,14449.0,1.0,0.034337015701500426,-0.034337015701500426,B,hcp,136.5761934095256 +21,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,136.623105706784,0.00678736085842925,17650.0,1.0,0.05888544776638047,-0.05888544776638047,B,hcp,136.54265457923623 +22,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,136.623105706784,0.00678736085842925,23287.0,1.0,0.0665680650066693,-0.0665680650066693,B,hcp,136.53215834896298 +23,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,136.623105706784,0.00678736085842925,27612.0,1.0,0.07001919514617151,-0.07001919514617151,B,hcp,136.5274433077844 +24,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,136.623105706784,0.00678736085842925,35113.0,1.0,0.038723526314319315,-0.038723526314319315,B,hcp,136.5702004224942 +25,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,136.623105706784,0.00678736085842925,43862.0,1.0,0.02278505405639368,-0.02278505405639368,B,hcp,136.59197605829522 +26,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,136.623105706784,0.00678736085842925,53955.0,1.0,0.016701430925879245,-0.016701430925879245,B,hcp,136.6002876931556 +27,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,136.623105706784,0.00678736085842925,69712.0,1.0,0.0024124818552406398,0.0024124818552406398,B,hcp,136.62640171441925 +28,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,136.623105706784,0.00678736085842925,83317.0,1.0,0.015371605182897053,-0.015371605182897053,B,hcp,136.60210454238614 +0,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-7.439804501448997,1.99402018601556e-06,16.0,1.0,1.8352091744582433,-1.8352091744582433,E0,hcp,-7.303268526676648 +1,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-7.439804501448997,1.99402018601556e-06,36.0,1.0,0.5183109889088053,0.5183109889088053,E0,hcp,-7.47836582573334 +2,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-7.439804501448997,1.99402018601556e-06,72.0,1.0,0.025460024277625875,-0.025460024277625875,E0,hcp,-7.43791032541672 +3,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-7.439804501448997,1.99402018601556e-06,128.0,1.0,0.03836358141294866,0.03836358141294866,E0,hcp,-7.442658676905875 +4,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-7.439804501448997,1.99402018601556e-06,162.0,1.0,0.15191358179637965,0.15191358179637965,E0,hcp,-7.451106574945798 +5,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-7.439804501448997,1.99402018601556e-06,243.0,1.0,0.1245407356012895,0.1245407356012895,E0,hcp,-7.4490700887024 +6,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-7.439804501448997,1.99402018601556e-06,363.0,1.0,0.06272211446212947,0.06272211446212947,E0,hcp,-7.444470904144155 +7,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-7.439804501448997,1.99402018601556e-06,507.0,1.0,0.02736005735228877,0.02736005735228877,E0,hcp,-7.441840036227491 +8,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-7.439804501448997,1.99402018601556e-06,900.0,1.0,0.013401701883215857,0.013401701883215857,E0,hcp,-7.440801561868976 +9,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-7.439804501448997,1.99402018601556e-06,1156.0,1.0,0.008111914158580367,0.008111914158580367,E0,hcp,-7.440408012003721 +10,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-7.439804501448997,1.99402018601556e-06,1300.0,1.0,0.011118777175318874,0.011118777175318874,E0,hcp,-7.440631716733793 +11,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-7.439804501448997,1.99402018601556e-06,1624.0,1.0,0.003946588715048509,0.003946588715048509,E0,hcp,-7.440098119933873 +12,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-7.439804501448997,1.99402018601556e-06,2425.0,1.0,0.001152864420721849,0.001152864420721849,E0,hcp,-7.439890272308066 +13,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-7.439804501448997,1.99402018601556e-06,2909.0,1.0,0.0015665369211935714,-0.0015665369211935714,E0,hcp,-7.439687954164618 +14,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-7.439804501448997,1.99402018601556e-06,4062.0,1.0,0.00013883920768715413,-0.00013883920768715413,E0,hcp,-7.439794172083374 +15,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-7.439804501448997,1.99402018601556e-06,4738.0,1.0,0.0009008504883183172,0.0009008504883183172,E0,hcp,-7.43987152296418 +16,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-7.439804501448997,1.99402018601556e-06,6307.0,1.0,0.0010732512283507423,0.0010732512283507423,E0,hcp,-7.439884349242195 +17,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-7.439804501448997,1.99402018601556e-06,7207.0,1.0,0.0013792521178653107,0.0013792521178653107,E0,hcp,-7.439907115110147 +18,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-7.439804501448997,1.99402018601556e-06,9256.0,1.0,0.001112176720542302,0.001112176720542302,E0,hcp,-7.4398872452227165 +19,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-7.439804501448997,1.99402018601556e-06,11637.0,1.0,0.0007264391284717451,0.0007264391284717451,E0,hcp,-7.439858547099978 +20,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-7.439804501448997,1.99402018601556e-06,14449.0,1.0,0.00019432903889580067,0.00019432903889580067,E0,hcp,-7.439818959149583 +21,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-7.439804501448997,1.99402018601556e-06,17650.0,1.0,4.495200824087332e-06,-4.495200824087332e-06,E0,hcp,-7.439804167014845 +22,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-7.439804501448997,1.99402018601556e-06,23287.0,1.0,0.00012363724941306332,-0.00012363724941306332,E0,hcp,-7.43979530307935 +23,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-7.439804501448997,1.99402018601556e-06,27612.0,1.0,1.229350366370457e-05,-1.229350366370457e-05,E0,hcp,-7.439803586836359 +24,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-7.439804501448997,1.99402018601556e-06,35113.0,1.0,0.00014306357215738646,0.00014306357215738646,E0,hcp,-7.439815145099079 +25,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-7.439804501448997,1.99402018601556e-06,43862.0,1.0,0.00018477127206247332,0.00018477127206247332,E0,hcp,-7.439818248070413 +26,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-7.439804501448997,1.99402018601556e-06,53955.0,1.0,0.00012681320735245222,0.00012681320735245222,E0,hcp,-7.439813936103706 +27,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-7.439804501448997,1.99402018601556e-06,69712.0,1.0,8.194916835673709e-05,8.194916835673709e-05,E0,hcp,-7.439810598306916 +28,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,-7.439804501448997,1.99402018601556e-06,83317.0,1.0,2.7719057323249822e-05,2.7719057323249822e-05,E0,hcp,-7.439806563692674 +0,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.00087802012468,0.00128285623424285,16.0,1.0,0.9076461565772752,-0.9076461565772752,dB,hcp,4.9554877429799005 +1,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.00087802012468,0.00128285623424285,36.0,1.0,0.07870065330100108,0.07870065330100108,dB,hcp,5.004813743797304 +2,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.00087802012468,0.00128285623424285,72.0,1.0,0.05328755481014361,-0.05328755481014361,dB,hcp,4.9982131745087175 +3,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.00087802012468,0.00128285623424285,128.0,1.0,0.7855894721716857,-0.7855894721716857,dB,hcp,4.9615916488824325 +4,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.00087802012468,0.00128285623424285,162.0,1.0,0.7550860736591084,-0.7550860736591084,dB,hcp,4.963117086634039 +5,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.00087802012468,0.00128285623424285,243.0,1.0,0.3807585171689105,-0.3807585171689105,dB,hcp,4.981836751129827 +6,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.00087802012468,0.00128285623424285,363.0,1.0,0.437123447477044,-0.437123447477044,dB,hcp,4.979018009718989 +7,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.00087802012468,0.00128285623424285,507.0,1.0,0.3894310105366892,-0.3894310105366892,dB,hcp,4.981403050315201 +8,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.00087802012468,0.00128285623424285,900.0,1.0,0.6924339588535552,-0.6924339588535552,dB,hcp,4.966250242472492 +9,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.00087802012468,0.00128285623424285,1156.0,1.0,0.5023744774241147,-0.5023744774241147,dB,hcp,4.975754885304461 +10,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.00087802012468,0.00128285623424285,1300.0,1.0,4.8243741665001645,-4.8243741665001645,dB,hcp,4.7596169528236 +11,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.00087802012468,0.00128285623424285,1624.0,1.0,0.08505753269553104,-0.08505753269553104,dB,hcp,4.996624396667649 +12,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.00087802012468,0.00128285623424285,2425.0,1.0,0.30215940587582263,0.30215940587582263,dB,hcp,5.015988643438863 +13,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.00087802012468,0.00128285623424285,2909.0,1.0,0.09268508104695393,-0.09268508104695393,dB,hcp,4.996242952278668 +14,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.00087802012468,0.00128285623424285,4062.0,1.0,1.5836540044189722,-1.5836540044189722,dB,hcp,4.921681415102867 +15,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.00087802012468,0.00128285623424285,4738.0,1.0,0.7615770589512965,-0.7615770589512965,dB,hcp,4.9627924803772725 +16,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.00087802012468,0.00128285623424285,6307.0,1.0,0.9042481317716408,-0.9042481317716408,dB,hcp,4.955657674055524 +17,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.00087802012468,0.00128285623424285,7207.0,1.0,0.47359721211405603,-0.47359721211405603,dB,hcp,4.977194001240145 +18,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.00087802012468,0.00128285623424285,9256.0,1.0,1.2298413481955477,-1.2298413481955477,dB,hcp,4.939375154460364 +19,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.00087802012468,0.00128285623424285,11637.0,1.0,1.1150228774391602,-1.1150228774391602,dB,hcp,4.945117086127463 +20,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.00087802012468,0.00128285623424285,14449.0,1.0,0.2051027833814657,0.2051027833814657,dB,hcp,5.011134960137468 +21,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.00087802012468,0.00128285623424285,17650.0,1.0,0.28828273268694354,-0.28828273268694354,dB,hcp,4.986461352309924 +22,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.00087802012468,0.00128285623424285,23287.0,1.0,0.35698974164615416,-0.35698974164615416,dB,hcp,4.9830253986005975 +23,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.00087802012468,0.00128285623424285,27612.0,1.0,0.1337108894306711,-0.1337108894306711,dB,hcp,4.994191301644628 +24,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.00087802012468,0.00128285623424285,35113.0,1.0,0.0592773671723669,0.0592773671723669,dB,hcp,5.003842408950512 +25,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.00087802012468,0.00128285623424285,43862.0,1.0,0.035450424375360334,-0.035450424375360334,dB,hcp,4.999105187644052 +26,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.00087802012468,0.00128285623424285,53955.0,1.0,0.01404844875109318,-0.01404844875109318,dB,hcp,5.000175474338918 +27,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.00087802012468,0.00128285623424285,69712.0,1.0,0.057069827939232674,-0.057069827939232674,dB,hcp,4.998024027643144 +28,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,5.00087802012468,0.00128285623424285,83317.0,1.0,0.05431070642152523,-0.05431070642152523,dB,hcp,4.998162007944672 +0,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,24.0470949169557,5.24193717328913e-05,16.0,1.0,0.8930928916450581,0.8930928916450581,v0,hcp,24.26185781230617 +1,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,24.0470949169557,5.24193717328913e-05,36.0,1.0,0.14898854196536426,0.14898854196536426,v0,hcp,24.0829223330575 +2,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,24.0470949169557,5.24193717328913e-05,72.0,1.0,0.13328346501675,0.13328346501675,v0,hcp,24.07914571829689 +3,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,24.0470949169557,5.24193717328913e-05,128.0,1.0,0.08328127187836556,0.08328127187836556,v0,hcp,24.067121643452335 +4,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,24.0470949169557,5.24193717328913e-05,162.0,1.0,0.048052609534054186,-0.048052609534054186,v0,hcp,24.03553966033097 +5,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,24.0470949169557,5.24193717328913e-05,243.0,1.0,0.07147852294821487,-0.07147852294821487,v0,hcp,24.029906408697105 +6,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,24.0470949169557,5.24193717328913e-05,363.0,1.0,0.04063915618855608,-0.04063915618855608,v0,hcp,24.03732238049359 +7,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,24.0470949169557,5.24193717328913e-05,507.0,1.0,0.02486748023249966,-0.02486748023249966,v0,hcp,24.041115010380736 +8,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,24.0470949169557,5.24193717328913e-05,900.0,1.0,0.01876745623141476,-0.01876745623141476,v0,hcp,24.042581888942234 +9,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,24.0470949169557,5.24193717328913e-05,1156.0,1.0,0.015539520705970741,-0.015539520705970741,v0,hcp,24.04335811366189 +10,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,24.0470949169557,5.24193717328913e-05,1300.0,1.0,0.00036013411751967565,-0.00036013411751967565,v0,hcp,24.04700831516263 +11,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,24.0470949169557,5.24193717328913e-05,1624.0,1.0,0.01004288219717992,-0.01004288219717992,v0,hcp,24.044679895541343 +12,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,24.0470949169557,5.24193717328913e-05,2425.0,1.0,0.0059360705572733645,-0.0059360705572733645,v0,hcp,24.045667464434448 +13,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,24.0470949169557,5.24193717328913e-05,2909.0,1.0,0.0076901888492125125,0.0076901888492125125,v0,hcp,24.048944183967567 +14,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,24.0470949169557,5.24193717328913e-05,4062.0,1.0,0.015637748846891297,0.015637748846891297,v0,hcp,24.05085534126379 +15,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,24.0470949169557,5.24193717328913e-05,4738.0,1.0,0.012426280637135191,0.012426280637135191,v0,hcp,24.05008307645516 +16,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,24.0470949169557,5.24193717328913e-05,6307.0,1.0,0.013055128265663813,0.013055128265663813,v0,hcp,24.050234296041275 +17,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,24.0470949169557,5.24193717328913e-05,7207.0,1.0,0.011602021038463564,0.011602021038463564,v0,hcp,24.04988486596711 +18,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,24.0470949169557,5.24193717328913e-05,9256.0,1.0,0.012938489496068665,0.012938489496068665,v0,hcp,24.050206247805637 +19,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,24.0470949169557,5.24193717328913e-05,11637.0,1.0,0.010777044852485474,0.010777044852485474,v0,hcp,24.04968648316062 +20,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,24.0470949169557,5.24193717328913e-05,14449.0,1.0,0.006758659105670597,0.006758659105670597,v0,hcp,24.048720178125954 +21,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,24.0470949169557,5.24193717328913e-05,17650.0,1.0,0.00759264819461957,0.00759264819461957,v0,hcp,24.048920728273767 +22,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,24.0470949169557,5.24193717328913e-05,23287.0,1.0,0.006062200883141929,0.006062200883141929,v0,hcp,24.04855270015613 +23,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,24.0470949169557,5.24193717328913e-05,27612.0,1.0,0.00485251930751347,0.00485251930751347,v0,hcp,24.048261806879438 +24,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,24.0470949169557,5.24193717328913e-05,35113.0,1.0,0.003022221140975386,0.003022221140975386,v0,hcp,24.04782167334207 +25,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,24.0470949169557,5.24193717328913e-05,43862.0,1.0,0.0021902010863990465,0.0021902010863990465,v0,hcp,24.047621596689815 +26,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,24.0470949169557,5.24193717328913e-05,53955.0,1.0,0.0014026168963474665,0.0014026168963474665,v0,hcp,24.04743220557209 +27,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,24.0470949169557,5.24193717328913e-05,69712.0,1.0,0.0010521703717444632,0.0010521703717444632,v0,hcp,24.04734793336368 +28,TetraBloechl,allKp_without_spin,VASP,Cu,PBE,24.0470949169557,5.24193717328913e-05,83317.0,1.0,0.0013977594280675627,0.0013977594280675627,v0,hcp,24.04743103749208 +0,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,27.0,1.0,10.192763718889344,-10.192763718889344,B,fcc,255.80849634759574 +1,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,125.0,1.0,0.033796342281339264,0.033796342281339264,B,fcc,284.9380081818965 +2,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,343.0,1.0,0.15148613165419644,-0.15148613165419644,B,fcc,284.41024635534774 +3,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,729.0,1.0,0.0073693049910208705,0.0073693049910208705,B,fcc,284.8627329484955 +4,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,1331.0,1.0,0.06467340472447343,0.06467340472447343,B,fcc,285.02595894446625 +5,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,2197.0,1.0,0.05394332689993695,-0.05394332689993695,B,fcc,284.68808897969495 +6,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,3375.0,1.0,0.02857467437758974,0.02857467437758974,B,fcc,284.9231346920732 +7,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,4913.0,1.0,0.024920182319711482,-0.024920182319711482,B,fcc,284.7707590103271 +8,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,6859.0,1.0,0.016003576518902676,0.016003576518902676,B,fcc,284.88732695793243 +9,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,9261.0,1.0,0.01501751574074251,0.01501751574074251,B,fcc,284.8845182452338 +10,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,12167.0,1.0,0.0004688863324319346,-0.0004688863324319346,B,fcc,284.84040650778127 +11,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,15625.0,1.0,0.02654215757088552,0.02654215757088552,B,fcc,284.9173452357926 +12,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,19683.0,1.0,0.020879361395960642,0.020879361395960642,B,fcc,284.9012152285169 +13,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,24389.0,1.0,0.011831041743270562,0.011831041743270562,B,fcc,284.87544183718813 +14,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,29791.0,1.0,0.014660182233913212,0.014660182233913212,B,fcc,284.8835004102479 +15,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,35937.0,1.0,0.015095934704916275,0.015095934704916275,B,fcc,284.8847416151775 +16,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,42875.0,1.0,0.005723524951669862,0.005723524951669862,B,fcc,284.8580450799604 +17,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,50653.0,1.0,0.0113573678561099,0.0113573678561099,B,fcc,284.87409261623606 +18,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,59319.0,1.0,0.012956012774436622,0.012956012774436622,B,fcc,284.87864622427134 +19,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,68921.0,1.0,0.005171391008646091,0.005171391008646091,B,fcc,284.85647237201835 +20,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,79507.0,1.0,0.008993782877542935,0.008993782877542935,B,fcc,284.86736013960734 +21,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,91125.0,1.0,0.00449727210062892,0.00449727210062892,B,fcc,284.8545521999771 +22,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,103823.0,1.0,0.00014077854616105352,-0.00014077854616105352,B,fcc,284.8413410957156 +23,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,117649.0,1.0,0.010318177228463857,0.010318177228463857,B,fcc,284.87113256754867 +24,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,132651.0,1.0,0.005110508560517615,0.005110508560517615,B,fcc,284.85629895339247 +25,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,148877.0,1.0,0.0084856266636489,0.0084856266636489,B,fcc,284.8659126985952 +26,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,166375.0,1.0,0.007821367049912322,0.007821367049912322,B,fcc,284.86402060993936 +27,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,185193.0,1.0,0.00982721945706775,0.00982721945706775,B,fcc,284.8697341148797 +28,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,205379.0,1.0,0.009980999483842491,0.009980999483842491,B,fcc,284.87017214458695 +29,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,226981.0,1.0,0.01213101956492812,0.01213101956492812,B,fcc,284.87629629924123 +30,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,250047.0,1.0,0.0064263096420686255,0.0064263096420686255,B,fcc,284.8600469041157 +31,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,274625.0,1.0,0.011666206181015024,0.011666206181015024,B,fcc,284.8749723167011 +32,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,300763.0,1.0,0.001742554251793469,-0.001742554251793469,B,fcc,284.83677856989124 +33,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,328509.0,1.0,0.0009170027309526913,0.0009170027309526913,B,fcc,284.8443540983329 +34,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,284.841742091779,0.00283823699524628,357911.0,1.0,0.002199187533704021,-0.002199187533704021,B,fcc,284.83547788769613 +0,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,27.0,1.0,8.922257138753974,-8.922257138753974,E0,fcc,-7.35438352199433 +1,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,125.0,1.0,0.13274387392041292,0.13274387392041292,E0,fcc,-8.085560515924758 +2,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,343.0,1.0,0.2318612244295561,-0.2318612244295561,E0,fcc,-8.056119231554929 +3,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,729.0,1.0,0.09772468746843406,-0.09772468746843406,E0,fcc,-8.06695054452046 +4,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,1331.0,1.0,0.012601525919916508,0.012601525919916508,E0,fcc,-8.07585921155916 +5,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,2197.0,1.0,0.032387609687915604,-0.032387609687915604,E0,fcc,-8.072226410095393 +6,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,3375.0,1.0,0.012636619041043072,0.012636619041043072,E0,fcc,-8.075862045273123 +7,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,4913.0,1.0,0.019176592123956192,-0.019176592123956192,E0,fcc,-8.073293178845132 +8,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,6859.0,1.0,0.003298595266733207,0.003298595266733207,E0,fcc,-8.075108014639335 +9,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,9261.0,1.0,0.002249006936075218,0.002249006936075218,E0,fcc,-8.075023262043569 +10,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,12167.0,1.0,0.0025872320245069864,-0.0025872320245069864,E0,fcc,-8.074632743405289 +11,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,15625.0,1.0,0.002619218278109899,0.002619218278109899,E0,fcc,-8.075053156023241 +12,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,19683.0,1.0,0.002527191661835937,-0.002527191661835937,E0,fcc,-8.074637591569502 +13,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,24389.0,1.0,0.0013700939154128555,0.0013700939154128555,E0,fcc,-8.074952291208838 +14,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,29791.0,1.0,0.001136425714972618,-0.001136425714972618,E0,fcc,-8.07474989371755 +15,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,35937.0,1.0,0.00017990331739719043,-0.00017990331739719043,E0,fcc,-8.074827131386579 +16,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,42875.0,1.0,0.00027940661271386137,0.00027940661271386137,E0,fcc,-8.074864219936158 +17,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,50653.0,1.0,0.0006103176242411506,-0.0006103176242411506,E0,fcc,-8.074792376112828 +18,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,59319.0,1.0,0.0005122990662105383,0.0005122990662105383,E0,fcc,-8.074883025633014 +19,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,68921.0,1.0,0.0007676853888467501,-0.0007676853888467501,E0,fcc,-8.074779668915014 +20,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,79507.0,1.0,0.00021792415357044023,0.00021792415357044023,E0,fcc,-8.074859255324935 +21,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,91125.0,1.0,0.00017239987953828257,-0.00017239987953828257,E0,fcc,-8.074827737277305 +22,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,103823.0,1.0,2.630743643936429e-05,-2.630743643936429e-05,E0,fcc,-8.074839534010762 +23,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,117649.0,1.0,0.00011952363886023095,-0.00011952363886023095,E0,fcc,-8.074832006950016 +24,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,132651.0,1.0,1.1521969167664594e-05,1.1521969167664594e-05,E0,fcc,-8.074842588675363 +25,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,148877.0,1.0,3.963452900136824e-05,3.963452900136824e-05,E0,fcc,-8.074844858720057 +26,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,166375.0,1.0,4.949880749598183e-05,-4.949880749598183e-05,E0,fcc,-8.07483766134427 +27,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,185193.0,1.0,0.00010415367788000544,0.00010415367788000544,E0,fcc,-8.074850068539169 +28,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,205379.0,1.0,0.00014466685455186354,-0.00014466685455186354,E0,fcc,-8.074829976675161 +29,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,226981.0,1.0,5.616737532276094e-05,5.616737532276094e-05,E0,fcc,-8.07484619372122 +30,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,250047.0,1.0,8.531221965390535e-05,-8.531221965390535e-05,E0,fcc,-8.074834769467946 +31,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,274625.0,1.0,1.262618259075052e-05,-1.262618259075052e-05,E0,fcc,-8.074840638750347 +32,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,300763.0,1.0,6.36271056310336e-05,6.36271056310336e-05,E0,fcc,-8.07484679608263 +33,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,328509.0,1.0,5.611988272694458e-05,-5.611988272694458e-05,E0,fcc,-8.07483712670293 +34,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.074841658294599,6.191934221087902e-07,357911.0,1.0,2.0680613391121043e-05,2.0680613391121043e-05,E0,fcc,-8.074843328221382 +0,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,27.0,1.0,2.10552391664696,2.10552391664696,dB,fcc,4.754400294025483 +1,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,125.0,1.0,0.7691033691421741,-0.7691033691421741,dB,fcc,4.620547312438252 +2,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,343.0,1.0,1.0917573991683238,1.0917573991683238,dB,fcc,4.707195680172188 +3,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,729.0,1.0,0.2641773666127775,-0.2641773666127775,dB,fcc,4.644058482478832 +4,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,1331.0,1.0,0.06567704438568242,-0.06567704438568242,dB,fcc,4.65330137115086 +5,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,2197.0,1.0,0.15946433972655105,-0.15946433972655105,dB,fcc,4.648934297485889 +6,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,3375.0,1.0,0.143440686120943,-0.143440686120943,dB,fcc,4.649680416407683 +7,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,4913.0,1.0,0.2290458273733485,-0.2290458273733485,dB,fcc,4.645694333254407 +8,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,6859.0,1.0,0.012073806646643878,0.012073806646643878,dB,fcc,4.656921730312923 +9,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,9261.0,1.0,0.03293430431079742,0.03293430431079742,dB,fcc,4.657893070084009 +10,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,12167.0,1.0,0.10716288273755578,0.10716288273755578,dB,fcc,4.661349419569913 +11,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,15625.0,1.0,0.049299294871459634,0.049299294871459634,dB,fcc,4.6586550828816415 +12,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,19683.0,1.0,0.3131380789567435,-0.3131380789567435,dB,fcc,4.64177869568342 +13,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,24389.0,1.0,0.057564709334823126,0.057564709334823126,dB,fcc,4.659039950295738 +14,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,29791.0,1.0,0.03782634483272795,0.03782634483272795,dB,fcc,4.658120861079088 +15,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,35937.0,1.0,0.0785189536459237,0.0785189536459237,dB,fcc,4.660015655247756 +16,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,42875.0,1.0,0.12531408468053384,0.12531408468053384,dB,fcc,4.66219460479148 +17,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,50653.0,1.0,0.2569993211731423,-0.2569993211731423,dB,fcc,4.644392718081762 +18,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,59319.0,1.0,0.0632477265888656,-0.0632477265888656,dB,fcc,4.653414488921618 +19,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,68921.0,1.0,0.05579610048777785,-0.05579610048777785,dB,fcc,4.65376146342375 +20,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,79507.0,1.0,0.015703687743341938,-0.015703687743341938,dB,fcc,4.65562831030557 +21,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,91125.0,1.0,0.053364906422062236,0.053364906422062236,dB,fcc,4.65884439237255 +22,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,103823.0,1.0,0.058495450023911114,-0.058495450023911114,dB,fcc,4.653635772004364 +23,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,117649.0,1.0,0.02287843516966766,0.02287843516966766,dB,fcc,4.657424832662887 +24,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,132651.0,1.0,0.036526126452345584,-0.036526126452345584,dB,fcc,4.654658742696268 +25,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,148877.0,1.0,0.05840894265717283,-0.05840894265717283,dB,fcc,4.65363980009838 +26,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,166375.0,1.0,0.007388489912091066,-0.007388489912091066,dB,fcc,4.656015495812262 +27,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,185193.0,1.0,0.07587257531060408,-0.07587257531060408,dB,fcc,4.652826630574956 +28,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,205379.0,1.0,0.01914660752170896,0.01914660752170896,dB,fcc,4.65725106535054 +29,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,226981.0,1.0,0.04845623706790937,-0.04845623706790937,dB,fcc,4.654103233853625 +30,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,250047.0,1.0,0.09316298213819893,-0.09316298213819893,dB,fcc,4.652021527068783 +31,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,274625.0,1.0,0.08935162427633626,-0.08935162427633626,dB,fcc,4.652198997593824 +32,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,300763.0,1.0,0.01247369266464482,-0.01247369266464482,dB,fcc,4.655778710489249 +33,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,328509.0,1.0,0.060355781302665994,0.060355781302665994,dB,fcc,4.659169912641316 +34,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.656359530466442,0.000357345552966548,357911.0,1.0,0.012753662041499388,-0.012753662041499388,dB,fcc,4.655765674108489 +0,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,27.0,1.0,7.090804480143416,7.090804480143416,v0,fcc,10.95515751474002 +1,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,125.0,1.0,0.16870584642879896,-0.16870584642879896,v0,fcc,10.212525320561047 +2,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,343.0,1.0,0.16072065554170764,0.16072065554170764,v0,fcc,10.246224938713468 +3,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,729.0,1.0,0.06080463121952,0.06080463121952,v0,fcc,10.236003745680048 +4,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,1331.0,1.0,0.022913367041149046,-0.022913367041149046,v0,fcc,10.227439575654275 +5,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,2197.0,1.0,0.0179418883516817,0.0179418883516817,v0,fcc,10.231618979855284 +6,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,3375.0,1.0,0.0071509356721244,-0.0071509356721244,v0,fcc,10.229052038267676 +7,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,4913.0,1.0,0.011797376076400723,0.011797376076400723,v0,fcc,10.23099040954849 +8,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,6859.0,1.0,0.0040032317752978774,-0.0040032317752978774,v0,fcc,10.22937404156354 +9,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,9261.0,1.0,0.0012748383667484711,0.0012748383667484711,v0,fcc,10.229913976715403 +10,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,12167.0,1.0,0.00016806801648607846,0.00016806801648607846,v0,fcc,10.229800756504023 +11,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,15625.0,1.0,0.0027328887456941784,-0.0027328887456941784,v0,fcc,10.229503994905984 +12,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,19683.0,1.0,0.0019384077569480878,0.0019384077569480878,v0,fcc,10.229981858427813 +13,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,24389.0,1.0,0.00116717602196029,-0.00116717602196029,v0,fcc,10.229664163928847 +14,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,29791.0,1.0,0.0006212191801835884,0.0006212191801835884,v0,fcc,10.229847112887287 +15,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,35937.0,1.0,0.0005881762750071347,-0.0005881762750071347,v0,fcc,10.229723394349794 +16,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,42875.0,1.0,0.0001523081429358529,0.0001523081429358529,v0,fcc,10.229799144303072 +17,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,50653.0,1.0,0.000363262780177025,0.000363262780177025,v0,fcc,10.229820724505878 +18,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,59319.0,1.0,8.883726859241928e-05,-8.883726859241928e-05,v0,fcc,10.229774475649398 +19,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,68921.0,1.0,0.00010216646180247857,0.00010216646180247857,v0,fcc,10.229794014917617 +20,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,79507.0,1.0,0.00033083726572687296,-0.00033083726572687296,v0,fcc,10.229749719573467 +21,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,91125.0,1.0,0.00021270376336693896,0.00021270376336693896,v0,fcc,10.229805322644324 +22,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,103823.0,1.0,0.00021737876155334123,0.00021737876155334123,v0,fcc,10.229805800886519 +23,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,117649.0,1.0,0.0005105120128212466,0.0005105120128212466,v0,fcc,10.229835787783674 +24,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,132651.0,1.0,0.00014581365468555214,-0.00014581365468555214,v0,fcc,10.229768647088418 +25,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,148877.0,1.0,3.682473323693095e-05,-3.682473323693095e-05,v0,fcc,10.229779796419194 +26,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,166375.0,1.0,0.00020853016664107896,-0.00020853016664107896,v0,fcc,10.229762231324989 +27,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,185193.0,1.0,6.920289482890274e-05,6.920289482890274e-05,v0,fcc,10.229790642816061 +28,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,205379.0,1.0,0.00011723961611958091,-0.00011723961611958091,v0,fcc,10.22977157015072 +29,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,226981.0,1.0,0.0001866616494475929,-0.0001866616494475929,v0,fcc,10.229764468426962 +30,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,250047.0,1.0,0.0004836556377616752,0.0004836556377616752,v0,fcc,10.229833040434633 +31,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,274625.0,1.0,6.02239193381966e-05,6.02239193381966e-05,v0,fcc,10.2297897242863 +32,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,300763.0,1.0,8.928195827031614e-05,-8.928195827031614e-05,v0,fcc,10.229774430158606 +33,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,328509.0,1.0,5.609711509882179e-06,5.609711509882179e-06,v0,fcc,10.229784137371043 +34,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,10.229783563509699,1.5482553814594801e-06,357911.0,1.0,8.093853542847414e-06,-8.093853542847414e-06,v0,fcc,10.229782735526001 +0,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,288.931055021022,0.0022258480693254108,4.0,1.0,12.340303292110073,-12.340303292110073,B,hcp,253.27608652633447 +1,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,288.931055021022,0.0022258480693254108,16.0,1.0,0.2221074080110964,-0.2221074080110964,B,hcp,288.28931774377565 +2,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,288.931055021022,0.0022258480693254108,36.0,1.0,0.4837794059094101,0.4837794059094101,B,hcp,290.3288439624905 +3,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,288.931055021022,0.0022258480693254108,72.0,1.0,0.3832923762771894,-0.3832923762771894,B,hcp,287.8236043144292 +4,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,288.931055021022,0.0022258480693254108,128.0,1.0,0.09331605735466607,0.09331605735466607,B,hcp,289.2006740900409 +5,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,288.931055021022,0.0022258480693254108,162.0,1.0,0.1962982873180633,-0.1962982873180633,B,hcp,288.36388830848574 +6,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,288.931055021022,0.0022258480693254108,243.0,1.0,0.10656921406328886,-0.10656921406328886,B,hcp,288.6231434665013 +7,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,288.931055021022,0.0022258480693254108,363.0,1.0,0.14448855957256956,0.14448855957256956,B,hcp,289.34852734057966 +8,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,288.931055021022,0.0022258480693254108,900.0,1.0,0.002925073458656821,-0.002925073458656821,B,hcp,288.9226035754177 +9,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,288.931055021022,0.0022258480693254108,1300.0,1.0,0.025078611857637496,-0.025078611857637496,B,hcp,288.8585951231971 +10,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,288.931055021022,0.0022258480693254108,1624.0,1.0,0.00712005014403292,0.00712005014403292,B,hcp,288.9516270570212 +11,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,288.931055021022,0.0022258480693254108,2425.0,1.0,0.003351610948767277,-0.003351610948767277,B,hcp,288.9213711761476 +12,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,288.931055021022,0.0022258480693254108,2909.0,1.0,0.009527763973405374,-0.009527763973405374,B,hcp,288.90352635205375 +13,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,288.931055021022,0.0022258480693254108,4062.0,1.0,0.0011848197054806987,-0.0011848197054806987,B,hcp,288.9276317089469 +14,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,288.931055021022,0.0022258480693254108,4738.0,1.0,0.003999496758931653,-0.003999496758931653,B,hcp,288.9194992328409 +15,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,288.931055021022,0.0022258480693254108,6307.0,1.0,0.006329471845406101,0.006329471845406101,B,hcp,288.9493428308022 +16,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,288.931055021022,0.0022258480693254108,7207.0,1.0,0.0016965261887713608,0.0016965261887713608,B,hcp,288.93595681203794 +17,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,288.931055021022,0.0022258480693254108,9256.0,1.0,0.0007188281251451747,0.0007188281251451747,B,hcp,288.93313193870773 +18,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,288.931055021022,0.0022258480693254108,11637.0,1.0,0.0040071347507003455,0.0040071347507003455,B,hcp,288.94263287773333 +19,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,288.931055021022,0.0022258480693254108,14449.0,1.0,0.004215979735359221,0.004215979735359221,B,hcp,288.94323629575086 +20,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,288.931055021022,0.0022258480693254108,27612.0,1.0,0.0007131519837873987,-0.0007131519837873987,B,hcp,288.92899450347136 +21,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,288.931055021022,0.0022258480693254108,35113.0,1.0,0.0024536566406711327,0.0024536566406711327,B,hcp,288.9381443970405 +22,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,288.931055021022,0.0022258480693254108,43862.0,1.0,0.004287105874316939,0.004287105874316939,B,hcp,288.9434418012545 +23,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,288.931055021022,0.0022258480693254108,53955.0,1.0,0.003113577657940932,-0.003113577657940932,B,hcp,288.9220589282461 +24,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,288.931055021022,0.0022258480693254108,69712.0,1.0,0.0005529887192030799,0.0005529887192030799,B,hcp,288.93265277716256 +25,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,288.931055021022,0.0022258480693254108,83317.0,1.0,0.0005382073263755677,0.0005382073263755677,B,hcp,288.9326100691283 +0,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-16.3073569293028,4.79108127562334e-06,4.0,1.0,9.309254057502017,-9.309254057502017,E0,hcp,-14.789263642690342 +1,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-16.3073569293028,4.79108127562334e-06,16.0,1.0,0.6300312091527808,0.6300312091527808,E0,hcp,-16.410098367345345 +2,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-16.3073569293028,4.79108127562334e-06,36.0,1.0,0.7332173400201801,0.7332173400201801,E0,hcp,-16.42692529800743 +3,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-16.3073569293028,4.79108127562334e-06,72.0,1.0,0.18699390870441174,-0.18699390870441174,E0,hcp,-16.276863165174316 +4,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-16.3073569293028,4.79108127562334e-06,128.0,1.0,0.023615780241932373,-0.023615780241932373,E0,hcp,-16.303505819727107 +5,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-16.3073569293028,4.79108127562334e-06,162.0,1.0,0.07707305199969403,-0.07707305199969403,E0,hcp,-16.2947883516169 +6,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-16.3073569293028,4.79108127562334e-06,243.0,1.0,0.02012455688773191,0.02012455688773191,E0,hcp,-16.31063871262492 +7,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-16.3073569293028,4.79108127562334e-06,363.0,1.0,0.010971830896505488,0.010971830896505488,E0,hcp,-16.30914614492877 +8,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-16.3073569293028,4.79108127562334e-06,900.0,1.0,0.0012636133154978262,-0.0012636133154978262,E0,hcp,-16.307150867369234 +9,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-16.3073569293028,4.79108127562334e-06,1300.0,1.0,0.004474348257775877,-0.004474348257775877,E0,hcp,-16.306627281362147 +10,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-16.3073569293028,4.79108127562334e-06,1624.0,1.0,0.004981092961130753,0.004981092961130753,E0,hcp,-16.308169213910954 +11,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-16.3073569293028,4.79108127562334e-06,2425.0,1.0,5.6322519154255616e-05,-5.6322519154255616e-05,E0,hcp,-16.30734774458857 +12,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-16.3073569293028,4.79108127562334e-06,2909.0,1.0,0.001818553996630733,0.001818553996630733,E0,hcp,-16.30765348739398 +13,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-16.3073569293028,4.79108127562334e-06,4062.0,1.0,0.0005541333841292967,0.0005541333841292967,E0,hcp,-16.307447293811613 +14,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-16.3073569293028,4.79108127562334e-06,4738.0,1.0,0.0004891195165559906,-0.0004891195165559906,E0,hcp,-16.307277166837427 +15,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-16.3073569293028,4.79108127562334e-06,6307.0,1.0,0.0017762802254349406,0.0017762802254349406,E0,hcp,-16.307646593659225 +16,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-16.3073569293028,4.79108127562334e-06,7207.0,1.0,0.0002127182512594048,-0.0002127182512594048,E0,hcp,-16.307322240578312 +17,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-16.3073569293028,4.79108127562334e-06,9256.0,1.0,0.00044917163790466035,0.00044917163790466035,E0,hcp,-16.307430177325013 +18,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-16.3073569293028,4.79108127562334e-06,11637.0,1.0,0.0005237805529518392,0.0005237805529518392,E0,hcp,-16.3074423440671 +19,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-16.3073569293028,4.79108127562334e-06,14449.0,1.0,0.0007967831946852446,0.0007967831946852446,E0,hcp,-16.307486863582305 +20,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-16.3073569293028,4.79108127562334e-06,27612.0,1.0,0.000362326370924932,0.000362326370924932,E0,hcp,-16.307416015157358 +21,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-16.3073569293028,4.79108127562334e-06,35113.0,1.0,0.0001868099629051018,0.0001868099629051018,E0,hcp,-16.307387393070226 +22,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-16.3073569293028,4.79108127562334e-06,43862.0,1.0,0.00010693048269658583,0.00010693048269658583,E0,hcp,-16.307374366838275 +23,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-16.3073569293028,4.79108127562334e-06,53955.0,1.0,2.100262105760488e-05,-2.100262105760488e-05,E0,hcp,-16.30735350433042 +24,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-16.3073569293028,4.79108127562334e-06,69712.0,1.0,0.00010050954053987575,0.00010050954053987575,E0,hcp,-16.307373319752323 +25,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-16.3073569293028,4.79108127562334e-06,83317.0,1.0,6.826105438245803e-05,6.826105438245803e-05,E0,hcp,-16.30736806087658 +0,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.64007466188638,0.00166319355013167,4.0,1.0,3.502864170424016,3.502864170424016,dB,hcp,4.802610174698522 +1,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.64007466188638,0.00166319355013167,16.0,1.0,0.2194849345817296,0.2194849345817296,dB,hcp,4.6502589267225645 +2,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.64007466188638,0.00166319355013167,36.0,1.0,0.3169150381608087,0.3169150381608087,dB,hcp,4.654779756271787 +3,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.64007466188638,0.00166319355013167,72.0,1.0,0.011677820253724666,0.011677820253724666,dB,hcp,4.6406165214650335 +4,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.64007466188638,0.00166319355013167,128.0,1.0,1.132892447460749,1.132892447460749,dB,hcp,4.69264171728743 +5,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.64007466188638,0.00166319355013167,162.0,1.0,0.2731865388370471,0.2731865388370471,dB,hcp,4.652750721254641 +6,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.64007466188638,0.00166319355013167,243.0,1.0,0.006528310380999942,0.006528310380999942,dB,hcp,4.640377580362218 +7,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.64007466188638,0.00166319355013167,363.0,1.0,0.6620223090575861,0.6620223090575861,dB,hcp,4.670792991304996 +8,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.64007466188638,0.00166319355013167,900.0,1.0,0.008606338719919402,0.008606338719919402,dB,hcp,4.640474002428639 +9,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.64007466188638,0.00166319355013167,1300.0,1.0,0.004447298476828136,-0.004447298476828136,dB,hcp,4.639868303916618 +10,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.64007466188638,0.00166319355013167,1624.0,1.0,0.07647940595907897,-0.07647940595907897,dB,hcp,4.636525960348911 +11,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.64007466188638,0.00166319355013167,2425.0,1.0,0.2096774987989853,-0.2096774987989853,dB,hcp,4.63034546939293 +12,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.64007466188638,0.00166319355013167,2909.0,1.0,0.07084832874899137,0.07084832874899137,dB,hcp,4.643362077237032 +13,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.64007466188638,0.00166319355013167,4062.0,1.0,0.05115835085613349,-0.05115835085613349,dB,hcp,4.637700876210865 +14,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.64007466188638,0.00166319355013167,4738.0,1.0,0.0567590415583604,-0.0567590415583604,dB,hcp,4.637440999980701 +15,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.64007466188638,0.00166319355013167,6307.0,1.0,0.009633679943876016,0.009633679943876016,dB,hcp,4.640521671828463 +16,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.64007466188638,0.00166319355013167,7207.0,1.0,0.026301527540286963,0.026301527540286963,dB,hcp,4.641295072401466 +17,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.64007466188638,0.00166319355013167,9256.0,1.0,0.011810531327400441,-0.011810531327400441,dB,hcp,4.639526644414823 +18,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.64007466188638,0.00166319355013167,11637.0,1.0,0.00805724695298874,-0.00805724695298874,dB,hcp,4.6397007996120685 +19,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.64007466188638,0.00166319355013167,14449.0,1.0,0.04591412912129145,0.04591412912129145,dB,hcp,4.642205111757963 +20,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.64007466188638,0.00166319355013167,27612.0,1.0,0.017879368524656287,-0.017879368524656287,dB,hcp,4.639245045837762 +21,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.64007466188638,0.00166319355013167,35113.0,1.0,0.01069480479167883,0.01069480479167883,dB,hcp,4.640570908813657 +22,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.64007466188638,0.00166319355013167,43862.0,1.0,0.014243614583078691,-0.014243614583078691,dB,hcp,4.6394137475351735 +23,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.64007466188638,0.00166319355013167,53955.0,1.0,0.06048288615634336,-0.06048288615634336,dB,hcp,4.637268210811062 +24,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.64007466188638,0.00166319355013167,69712.0,1.0,0.11872206250933498,0.11872206250933498,dB,hcp,4.645583454226944 +25,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,4.64007466188638,0.00166319355013167,83317.0,1.0,0.05345847892781404,-0.05345847892781404,dB,hcp,4.63759414855102 +0,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,20.3424103491284,1.05346273162248e-05,4.0,1.0,2.3539970690251897,2.3539970690251897,v0,hcp,20.821270092515963 +1,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,20.3424103491284,1.05346273162248e-05,16.0,1.0,0.3785021663178583,-0.3785021663178583,v0,hcp,20.265413885275677 +2,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,20.3424103491284,1.05346273162248e-05,36.0,1.0,0.4963056834434458,-0.4963056834434458,v0,hcp,20.241449810416288 +3,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,20.3424103491284,1.05346273162248e-05,72.0,1.0,0.1700920273358162,0.1700920273358162,v0,hcp,20.377011167300203 +4,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,20.3424103491284,1.05346273162248e-05,128.0,1.0,0.0321421013156743,0.0321421013156743,v0,hcp,20.348948827272867 +5,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,20.3424103491284,1.05346273162248e-05,162.0,1.0,0.05655117852277512,0.05655117852277512,v0,hcp,20.353914221920764 +6,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,20.3424103491284,1.05346273162248e-05,243.0,1.0,0.00012839235135194842,-0.00012839235135194842,v0,hcp,20.342384231029435 +7,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,20.3424103491284,1.05346273162248e-05,363.0,1.0,0.0032636908363493328,-0.0032636908363493328,v0,hcp,20.341746435745947 +8,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,20.3424103491284,1.05346273162248e-05,900.0,1.0,0.0009578542623131264,-0.0009578542623131264,v0,hcp,20.342215498483814 +9,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,20.3424103491284,1.05346273162248e-05,1300.0,1.0,0.0010293067609872528,0.0010293067609872528,v0,hcp,20.34261973493347 +10,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,20.3424103491284,1.05346273162248e-05,1624.0,1.0,0.0022968721090861626,-0.0022968721090861626,v0,hcp,20.341943109978775 +11,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,20.3424103491284,1.05346273162248e-05,2425.0,1.0,0.00270978143493976,0.00270978143493976,v0,hcp,20.34296158398746 +12,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,20.3424103491284,1.05346273162248e-05,2909.0,1.0,0.0008688705110404066,-0.0008688705110404066,v0,hcp,20.34223359992364 +13,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,20.3424103491284,1.05346273162248e-05,4062.0,1.0,0.001073878342789566,-0.001073878342789566,v0,hcp,20.342191896389252 +14,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,20.3424103491284,1.05346273162248e-05,4738.0,1.0,7.538763827698007e-05,-7.538763827698007e-05,v0,hcp,20.34239501346567 +15,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,20.3424103491284,1.05346273162248e-05,6307.0,1.0,0.0005431762300561396,-0.0005431762300561396,v0,hcp,20.342299853990763 +16,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,20.3424103491284,1.05346273162248e-05,7207.0,1.0,0.00025740812602479096,0.00025740812602479096,v0,hcp,20.342462712145668 +17,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,20.3424103491284,1.05346273162248e-05,9256.0,1.0,0.0007184034071621711,-0.0007184034071621711,v0,hcp,20.342264208559357 +18,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,20.3424103491284,1.05346273162248e-05,11637.0,1.0,0.00024747790038767134,-0.00024747790038767134,v0,hcp,20.34236000615838 +19,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,20.3424103491284,1.05346273162248e-05,14449.0,1.0,0.00022767724827637997,-0.00022767724827637997,v0,hcp,20.342364034088284 +20,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,20.3424103491284,1.05346273162248e-05,27612.0,1.0,9.849822825347621e-05,-9.849822825347621e-05,v0,hcp,20.342390312214626 +21,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,20.3424103491284,1.05346273162248e-05,35113.0,1.0,0.0003100137454918205,-0.0003100137454918205,v0,hcp,20.342347284860157 +22,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,20.3424103491284,1.05346273162248e-05,43862.0,1.0,7.097046968451945e-05,7.097046968451945e-05,v0,hcp,20.34242478623257 +23,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,20.3424103491284,1.05346273162248e-05,53955.0,1.0,1.3590316261784694e-06,1.3590316261784694e-06,v0,hcp,20.34241062558819 +24,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,20.3424103491284,1.05346273162248e-05,69712.0,1.0,0.0001897402037250875,-0.0001897402037250875,v0,hcp,20.34237175139756 +25,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,20.3424103491284,1.05346273162248e-05,83317.0,1.0,3.1247277409188124e-05,3.1247277409188124e-05,v0,hcp,20.342416705577797 +0,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,113.34484292653799,0.0026761049109088,16.0,1.0,2.4515538972669386,2.4515538972669386,B,hcp,116.12355284065464 +1,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,113.34484292653799,0.0026761049109088,36.0,1.0,2.156013285490839,2.156013285490839,B,hcp,115.78857279845288 +2,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,113.34484292653799,0.0026761049109088,72.0,1.0,1.0830319222004603,-1.0830319222004603,B,hcp,112.11728209547562 +3,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,113.34484292653799,0.0026761049109088,128.0,1.0,0.43042669398554384,0.43042669398554384,B,hcp,113.8327093867498 +4,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,113.34484292653799,0.0026761049109088,162.0,1.0,0.3896830602766629,0.3896830602766629,B,hcp,113.78652857911992 +5,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,113.34484292653799,0.0026761049109088,243.0,1.0,0.09630056935022807,-0.09630056935022807,B,hcp,113.23569119747063 +6,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,113.34484292653799,0.0026761049109088,363.0,1.0,0.032959734043960395,0.032959734043960395,B,hcp,113.38220108531912 +7,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,113.34484292653799,0.0026761049109088,507.0,1.0,0.0059586719027313285,-0.0059586719027313285,B,hcp,113.33808907922932 +8,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,113.34484292653799,0.0026761049109088,900.0,1.0,0.13653624815756546,-0.13653624815756546,B,hcp,113.19008613052601 +9,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,113.34484292653799,0.0026761049109088,1156.0,1.0,0.11500157063885763,0.11500157063885763,B,hcp,113.47519127614166 +10,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,113.34484292653799,0.0026761049109088,1300.0,1.0,0.012552322585490298,-0.012552322585490298,B,hcp,113.33061551621985 +11,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,113.34484292653799,0.0026761049109088,1624.0,1.0,0.3963432872437383,0.3963432872437383,B,hcp,113.79407760291427 +12,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,113.34484292653799,0.0026761049109088,2425.0,1.0,0.3078395789614821,-0.3078395789614821,B,hcp,112.9959226392984 +13,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,113.34484292653799,0.0026761049109088,2909.0,1.0,0.10369571689035988,0.10369571689035988,B,hcp,113.46237667396892 +14,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,113.34484292653799,0.0026761049109088,4062.0,1.0,0.1221541768517958,0.1221541768517958,B,hcp,113.48329838641888 +15,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,113.34484292653799,0.0026761049109088,4738.0,1.0,0.09434990679013064,-0.09434990679013064,B,hcp,113.23790217288538 +16,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,113.34484292653799,0.0026761049109088,6307.0,1.0,0.009753517946586372,0.009753517946586372,B,hcp,113.35589803613436 +17,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,113.34484292653799,0.0026761049109088,7207.0,1.0,0.03566571547065369,0.03566571547065369,B,hcp,113.38526817571685 +18,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,113.34484292653799,0.0026761049109088,9256.0,1.0,0.04378940095322242,-0.04378940095322242,B,hcp,113.29520989880908 +19,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,113.34484292653799,0.0026761049109088,11637.0,1.0,0.023284394134868512,-0.023284394134868512,B,hcp,113.31845126657944 +20,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,113.34484292653799,0.0026761049109088,14449.0,1.0,0.049120639235047316,-0.049120639235047316,B,hcp,113.28916721515252 +21,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,113.34484292653799,0.0026761049109088,17650.0,1.0,0.02662934782670086,0.02662934782670086,B,hcp,113.37502591900451 +22,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,113.34484292653799,0.0026761049109088,23287.0,1.0,0.008741288514482595,-0.008741288514482595,B,hcp,113.3349351268015 +23,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,113.34484292653799,0.0026761049109088,27612.0,1.0,0.008350122823234725,0.008350122823234725,B,hcp,113.35430736013616 +24,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,113.34484292653799,0.0026761049109088,35113.0,1.0,0.00018414164227096699,-0.00018414164227096699,B,hcp,113.3446342114828 +25,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,113.34484292653799,0.0026761049109088,43862.0,1.0,6.140788112020782e-05,-6.140788112020782e-05,B,hcp,113.34477332387159 +26,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,113.34484292653799,0.0026761049109088,53955.0,1.0,0.002606304098231572,-0.002606304098231572,B,hcp,113.34188881525165 +27,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,113.34484292653799,0.0026761049109088,69712.0,1.0,0.0008502124294601571,-0.0008502124294601571,B,hcp,113.34387925459528 +0,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,-19.9158592675338,1.1220662993137699e-06,16.0,1.0,0.30559787025901425,-0.30559787025901425,E0,hcp,-19.85499682576843 +1,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,-19.9158592675338,1.1220662993137699e-06,36.0,1.0,0.5208031285532205,-0.5208031285532205,E0,hcp,-19.812136849390225 +2,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,-19.9158592675338,1.1220662993137699e-06,72.0,1.0,0.09198092247693908,-0.09198092247693908,E0,hcp,-19.897540476460318 +3,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,-19.9158592675338,1.1220662993137699e-06,128.0,1.0,0.021987648588724845,0.021987648588724845,E0,hcp,-19.920238296682967 +4,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,-19.9158592675338,1.1220662993137699e-06,162.0,1.0,0.02933430789699333,0.02933430789699333,E0,hcp,-19.92170144701167 +5,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,-19.9158592675338,1.1220662993137699e-06,243.0,1.0,0.012172765345298231,0.012172765345298231,E0,hcp,-19.918283578348934 +6,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,-19.9158592675338,1.1220662993137699e-06,363.0,1.0,0.002004838035672726,-0.002004838035672726,E0,hcp,-19.915459986812074 +7,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,-19.9158592675338,1.1220662993137699e-06,507.0,1.0,0.0043937051343890185,-0.0043937051343890185,E0,hcp,-19.914984223402605 +8,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,-19.9158592675338,1.1220662993137699e-06,900.0,1.0,0.001774643300795589,-0.001774643300795589,E0,hcp,-19.915505832071517 +9,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,-19.9158592675338,1.1220662993137699e-06,1156.0,1.0,0.0020307918494957343,-0.0020307918494957343,E0,hcp,-19.91545481788704 +10,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,-19.9158592675338,1.1220662993137699e-06,1300.0,1.0,0.0005846514673081759,-0.0005846514673081759,E0,hcp,-19.915742829170366 +11,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,-19.9158592675338,1.1220662993137699e-06,1624.0,1.0,0.0011135041645552886,-0.0011135041645552886,E0,hcp,-19.91563750361145 +12,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,-19.9158592675338,1.1220662993137699e-06,2425.0,1.0,0.0019413939114615586,-0.0019413939114615586,E0,hcp,-19.915472622254565 +13,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,-19.9158592675338,1.1220662993137699e-06,2909.0,1.0,0.00039114153846781235,-0.00039114153846781235,E0,hcp,-19.915781368335463 +14,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,-19.9158592675338,1.1220662993137699e-06,4062.0,1.0,0.0003136258163716461,-0.0003136258163716461,E0,hcp,-19.915796806257585 +15,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,-19.9158592675338,1.1220662993137699e-06,4738.0,1.0,0.0006950499541306902,-0.0006950499541306902,E0,hcp,-19.915720842363093 +16,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,-19.9158592675338,1.1220662993137699e-06,6307.0,1.0,0.00010189342895045488,-0.00010189342895045488,E0,hcp,-19.915838974581888 +17,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,-19.9158592675338,1.1220662993137699e-06,7207.0,1.0,0.000170634205330641,-0.000170634205330641,E0,hcp,-19.915825284265605 +18,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,-19.9158592675338,1.1220662993137699e-06,9256.0,1.0,0.0002383719814560154,-0.0002383719814560154,E0,hcp,-19.91581179370544 +19,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,-19.9158592675338,1.1220662993137699e-06,11637.0,1.0,9.344164558807409e-05,-9.344164558807409e-05,E0,hcp,-19.915840657827168 +20,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,-19.9158592675338,1.1220662993137699e-06,14449.0,1.0,0.00013427015206071921,-0.00013427015206071921,E0,hcp,-19.91583252647928 +21,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,-19.9158592675338,1.1220662993137699e-06,17650.0,1.0,5.0122722868896666e-06,5.0122722868896666e-06,E0,hcp,-19.915860265770892 +22,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,-19.9158592675338,1.1220662993137699e-06,23287.0,1.0,3.232981422154988e-05,-3.232981422154988e-05,E0,hcp,-19.915852828773495 +23,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,-19.9158592675338,1.1220662993137699e-06,27612.0,1.0,1.1311290672787786e-05,-1.1311290672787786e-05,E0,hcp,-19.915857014793065 +24,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,-19.9158592675338,1.1220662993137699e-06,35113.0,1.0,2.085573094262338e-05,-2.085573094262338e-05,E0,hcp,-19.915855113935773 +25,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,-19.9158592675338,1.1220662993137699e-06,43862.0,1.0,3.0151054992064772e-05,-3.0151054992064772e-05,E0,hcp,-19.91585326269212 +26,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,-19.9158592675338,1.1220662993137699e-06,53955.0,1.0,1.9762833463591788e-05,-1.9762833463591788e-05,E0,hcp,-19.9158553315957 +27,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,-19.9158592675338,1.1220662993137699e-06,69712.0,1.0,1.6655035789361802e-05,-1.6655035789361802e-05,E0,hcp,-19.915855950540312 +0,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,3.41900043900352,0.0023144506143987892,16.0,1.0,1.824337907430173,1.824337907430173,dB,hcp,3.4813745600674646 +1,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,3.41900043900352,0.0023144506143987892,36.0,1.0,26.66981341180541,-26.66981341180541,dB,hcp,2.5071594013724727 +2,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,3.41900043900352,0.0023144506143987892,72.0,1.0,16.300300218629527,-16.300300218629527,dB,hcp,2.8616931029696846 +3,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,3.41900043900352,0.0023144506143987892,128.0,1.0,3.9952366509216564,3.9952366509216564,dB,hcp,3.5555975976377607 +4,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,3.41900043900352,0.0023144506143987892,162.0,1.0,1.2286399333555271,1.2286399333555271,dB,hcp,3.4610076437187174 +5,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,3.41900043900352,0.0023144506143987892,243.0,1.0,0.4187899522097128,0.4187899522097128,dB,hcp,3.4333188693080725 +6,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,3.41900043900352,0.0023144506143987892,363.0,1.0,0.5092138671512529,0.5092138671512529,dB,hcp,3.436410463356888 +7,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,3.41900043900352,0.0023144506143987892,507.0,1.0,1.111177871362493,1.111177871362493,dB,hcp,3.4569916153035134 +8,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,3.41900043900352,0.0023144506143987892,900.0,1.0,0.3260476756638929,0.3260476756638929,dB,hcp,3.4301480104658286 +9,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,3.41900043900352,0.0023144506143987892,1156.0,1.0,1.4141583749692357,-1.4141583749692357,dB,hcp,3.3706503579551166 +10,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,3.41900043900352,0.0023144506143987892,1300.0,1.0,1.7350079874040156,-1.7350079874040156,dB,hcp,3.3596805082974304 +11,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,3.41900043900352,0.0023144506143987892,1624.0,1.0,4.568543830429163,4.568543830429163,dB,hcp,3.5751989726219606 +12,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,3.41900043900352,0.0023144506143987892,2425.0,1.0,2.301100518920321,2.301100518920321,dB,hcp,3.4976750758473174 +13,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,3.41900043900352,0.0023144506143987892,2909.0,1.0,0.15642805970686155,-0.15642805970686155,dB,hcp,3.413652162955417 +14,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,3.41900043900352,0.0023144506143987892,4062.0,1.0,1.9496928063936647,1.9496928063936647,dB,hcp,3.4856604446133392 +15,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,3.41900043900352,0.0023144506143987892,4738.0,1.0,1.3017183937456762,1.3017183937456762,dB,hcp,3.463506196600274 +16,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,3.41900043900352,0.0023144506143987892,6307.0,1.0,0.20242779482815965,0.20242779482815965,dB,hcp,3.42592144619736 +17,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,3.41900043900352,0.0023144506143987892,7207.0,1.0,1.5087797430055991,-1.5087797430055991,dB,hcp,3.367415252966562 +18,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,3.41900043900352,0.0023144506143987892,9256.0,1.0,0.6040306023627683,0.6040306023627683,dB,hcp,3.4396522479500184 +19,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,3.41900043900352,0.0023144506143987892,11637.0,1.0,0.06159758618290295,0.06159758618290295,dB,hcp,3.421106460745529 +20,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,3.41900043900352,0.0023144506143987892,14449.0,1.0,0.07507544834839405,0.07507544834839405,dB,hcp,3.4215672689121357 +21,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,3.41900043900352,0.0023144506143987892,17650.0,1.0,0.06452360369840783,0.06452360369840783,dB,hcp,3.4212065012972293 +22,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,3.41900043900352,0.0023144506143987892,23287.0,1.0,0.12857730587086705,-0.12857730587086705,dB,hcp,3.4146043803513364 +23,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,3.41900043900352,0.0023144506143987892,27612.0,1.0,0.3747027716702556,0.3747027716702556,dB,hcp,3.431811528411884 +24,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,3.41900043900352,0.0023144506143987892,35113.0,1.0,0.1965425019850696,0.1965425019850696,dB,hcp,3.4257202280092174 +25,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,3.41900043900352,0.0023144506143987892,43862.0,1.0,0.29161523138861656,-0.29161523138861656,dB,hcp,3.4090301129621414 +26,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,3.41900043900352,0.0023144506143987892,53955.0,1.0,0.19268525831910308,0.19268525831910308,dB,hcp,3.4255883488313454 +27,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,3.41900043900352,0.0023144506143987892,69712.0,1.0,0.014696675848760572,0.014696675848760572,dB,hcp,3.419502918415308 +0,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,44.5505757772333,4.25338003921545e-05,16.0,1.0,0.28076989237464944,-0.28076989237464944,v0,hcp,44.42549117357128 +1,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,44.5505757772333,4.25338003921545e-05,36.0,1.0,0.1800118010487789,-0.1800118010487789,v0,hcp,44.47037948339911 +2,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,44.5505757772333,4.25338003921545e-05,72.0,1.0,0.03012515776584852,-0.03012515776584852,v0,hcp,44.53715484599481 +3,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,44.5505757772333,4.25338003921545e-05,128.0,1.0,0.10920626721374728,-0.10920626721374728,v0,hcp,44.50192375640475 +4,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,44.5505757772333,4.25338003921545e-05,162.0,1.0,0.13268059758798145,-0.13268059758798145,v0,hcp,44.49146580706317 +5,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,44.5505757772333,4.25338003921545e-05,243.0,1.0,0.035123033517122385,-0.035123033517122385,v0,hcp,44.534928263571 +6,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,44.5505757772333,4.25338003921545e-05,363.0,1.0,0.00325822528930418,0.00325822528930418,v0,hcp,44.552027335359796 +7,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,44.5505757772333,4.25338003921545e-05,507.0,1.0,0.0074920415481713205,0.0074920415481713205,v0,hcp,44.55391352488048 +8,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,44.5505757772333,4.25338003921545e-05,900.0,1.0,0.0066379298727882044,-0.0066379298727882044,v0,hcp,44.54761854125528 +9,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,44.5505757772333,4.25338003921545e-05,1156.0,1.0,0.007348783178294677,0.007348783178294677,v0,hcp,44.55384970245185 +10,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,44.5505757772333,4.25338003921545e-05,1300.0,1.0,0.0075069328629822065,-0.0075069328629822065,v0,hcp,44.54723139541964 +11,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,44.5505757772333,4.25338003921545e-05,1624.0,1.0,0.0009914208741567266,0.0009914208741567266,v0,hcp,44.551017460941104 +12,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,44.5505757772333,4.25338003921545e-05,2425.0,1.0,0.0024714836866283948,-0.0024714836866283948,v0,hcp,44.549474717020665 +13,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,44.5505757772333,4.25338003921545e-05,2909.0,1.0,0.0006881113601941765,-0.0006881113601941765,v0,hcp,44.550269219660336 +14,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,44.5505757772333,4.25338003921545e-05,4062.0,1.0,0.0009461088616623086,0.0009461088616623086,v0,hcp,44.55099727417865 +15,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,44.5505757772333,4.25338003921545e-05,4738.0,1.0,0.002495714717266605,-0.002495714717266605,v0,hcp,44.549463921957 +16,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,44.5505757772333,4.25338003921545e-05,6307.0,1.0,0.0019291147569381237,-0.0019291147569381237,v0,hcp,44.54971634550168 +17,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,44.5505757772333,4.25338003921545e-05,7207.0,1.0,0.002726726717490244,0.002726726717490244,v0,hcp,44.55179054968581 +18,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,44.5505757772333,4.25338003921545e-05,9256.0,1.0,0.002036480274194455,-0.002036480274194455,v0,hcp,44.54966851354556 +19,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,44.5505757772333,4.25338003921545e-05,11637.0,1.0,0.0005211288290204461,-0.0005211288290204461,v0,hcp,44.55034361133943 +20,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,44.5505757772333,4.25338003921545e-05,14449.0,1.0,0.0006784574029366195,-0.0006784574029366195,v0,hcp,44.550273520553894 +21,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,44.5505757772333,4.25338003921545e-05,17650.0,1.0,0.0007848578680512371,-0.0007848578680512371,v0,hcp,44.55022611853405 +22,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,44.5505757772333,4.25338003921545e-05,23287.0,1.0,3.420396974110729e-06,-3.420396974110729e-06,v0,hcp,44.55057425342675 +23,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,44.5505757772333,4.25338003921545e-05,27612.0,1.0,0.0010145323203775477,-0.0010145323203775477,v0,hcp,44.55012379724312 +24,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,44.5505757772333,4.25338003921545e-05,35113.0,1.0,0.0005494397248965402,-0.0005494397248965402,v0,hcp,44.550330998672315 +25,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,44.5505757772333,4.25338003921545e-05,43862.0,1.0,0.00018600262063611647,0.00018600262063611647,v0,hcp,44.55065864247175 +26,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,44.5505757772333,4.25338003921545e-05,53955.0,1.0,0.0002219840720535497,-0.0002219840720535497,v0,hcp,44.55047688205106 +27,TetraBloechl,allKp_without_spin,VASP,Hf,PBE,44.5505757772333,4.25338003921545e-05,69712.0,1.0,0.0001527206819605924,-0.0001527206819605924,v0,hcp,44.550507739290154 +0,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.65649149895018,0.00116412983375398,4.0,1.0,54.91337922831135,-54.91337922831135,B,hcp,3.452053286548247 +1,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.65649149895018,0.00116412983375398,16.0,1.0,27.075056518780126,-27.075056518780126,B,hcp,5.583492098253824 +2,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.65649149895018,0.00116412983375398,36.0,1.0,27.932710621071628,-27.932710621071628,B,hcp,5.517825884821477 +3,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.65649149895018,0.00116412983375398,72.0,1.0,1.962597315272868,-1.962597315272868,B,hcp,7.506225402347688 +4,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.65649149895018,0.00116412983375398,128.0,1.0,2.690268354280469,-2.690268354280469,B,hcp,7.450511331105747 +5,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.65649149895018,0.00116412983375398,162.0,1.0,3.306154262172872,-3.306154262172872,B,hcp,7.403356078924736 +6,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.65649149895018,0.00116412983375398,243.0,1.0,0.7536463451910861,0.7536463451910861,B,hcp,7.714194367301884 +7,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.65649149895018,0.00116412983375398,363.0,1.0,0.5385388718801021,0.5385388718801021,B,hcp,7.697724681894223 +8,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.65649149895018,0.00116412983375398,507.0,1.0,0.4903043444438194,0.4903043444438194,B,hcp,7.694031609401504 +9,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.65649149895018,0.00116412983375398,900.0,1.0,0.8046696895804286,0.8046696895804286,B,hcp,7.718100965327534 +10,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.65649149895018,0.00116412983375398,1156.0,1.0,0.8521863002518719,0.8521863002518719,B,hcp,7.721739070584182 +11,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.65649149895018,0.00116412983375398,1300.0,1.0,0.4973975422955352,0.4973975422955352,B,hcp,7.694574699492024 +12,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.65649149895018,0.00116412983375398,1624.0,1.0,0.4946565585470069,0.4946565585470069,B,hcp,7.694364836304331 +13,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.65649149895018,0.00116412983375398,2425.0,1.0,0.3361825300885603,0.3361825300885603,B,hcp,7.682231285787367 +14,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.65649149895018,0.00116412983375398,2909.0,1.0,0.317352574442401,0.317352574442401,B,hcp,7.680789571834061 +15,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.65649149895018,0.00116412983375398,4062.0,1.0,0.16652158846377513,0.16652158846377513,B,hcp,7.6692412102148255 +16,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.65649149895018,0.00116412983375398,4738.0,1.0,0.18777374537583988,0.18777374537583988,B,hcp,7.67086837980214 +17,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.65649149895018,0.00116412983375398,6307.0,1.0,0.12027877937053155,0.12027877937053155,B,hcp,7.665700633467725 +18,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.65649149895018,0.00116412983375398,7207.0,1.0,0.1048512389612168,0.1048512389612168,B,hcp,7.664519425147788 +0,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.378287465551444,1.1302351190239805e-05,4.0,1.0,35.82442029763537,-35.82442029763537,E0,hcp,-0.2427681739590221 +1,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.378287465551444,1.1302351190239805e-05,16.0,1.0,19.577188617197034,-19.577188617197034,E0,hcp,-0.30422941490522354 +2,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.378287465551444,1.1302351190239805e-05,36.0,1.0,17.80615746713225,-17.80615746713225,E0,hcp,-0.3109290037569302 +3,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.378287465551444,1.1302351190239805e-05,72.0,1.0,2.8994429152138306,-2.8994429152138306,E0,hcp,-0.36731923643237063 +4,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.378287465551444,1.1302351190239805e-05,128.0,1.0,2.3603156372949217,-2.3603156372949217,E0,hcp,-0.36935868734810656 +5,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.378287465551444,1.1302351190239805e-05,162.0,1.0,2.258277867995061,-2.258277867995061,E0,hcp,-0.36974468343949624 +6,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.378287465551444,1.1302351190239805e-05,243.0,1.0,0.5080193842772436,-0.5080193842772436,E0,hcp,-0.3763656918981516 +7,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.378287465551444,1.1302351190239805e-05,363.0,1.0,0.4911383928640219,-0.4911383928640219,E0,hcp,-0.37642955057272853 +8,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.378287465551444,1.1302351190239805e-05,507.0,1.0,0.4886709912367402,-0.4886709912367402,E0,hcp,-0.37643888444380946 +9,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.378287465551444,1.1302351190239805e-05,900.0,1.0,0.12827750689918938,-0.12827750689918938,E0,hcp,-0.3778022078217225 +10,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.378287465551444,1.1302351190239805e-05,1156.0,1.0,0.12678784548948951,-0.12678784548948951,E0,hcp,-0.3778078430241145 +11,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.378287465551444,1.1302351190239805e-05,1300.0,1.0,0.0699335427115234,-0.0699335427115234,E0,hcp,-0.37802291572515023 +12,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.378287465551444,1.1302351190239805e-05,1624.0,1.0,0.06961214662766263,-0.06961214662766263,E0,hcp,-0.3780241315262503 +13,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.378287465551444,1.1302351190239805e-05,2425.0,1.0,0.03027712771857942,-0.03027712771857942,E0,hcp,-0.3781729309723556 +14,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.378287465551444,1.1302351190239805e-05,2909.0,1.0,0.03032302709790789,-0.03032302709790789,E0,hcp,-0.3781727573407568 +15,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.378287465551444,1.1302351190239805e-05,4062.0,1.0,0.019047675890582167,-0.019047675890582167,E0,hcp,-0.3782154105810711 +16,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.378287465551444,1.1302351190239805e-05,4738.0,1.0,0.01893576731533072,-0.01893576731533072,E0,hcp,-0.3782158339171841 +17,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.378287465551444,1.1302351190239805e-05,6307.0,1.0,0.015453597618509082,-0.015453597618509082,E0,hcp,-0.3782290065286764 +18,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.378287465551444,1.1302351190239805e-05,7207.0,1.0,0.01551156624806029,-0.01551156624806029,E0,hcp,-0.3782287872406169 +0,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.737867966105,0.00465084708848821,4.0,1.0,23.528237041735274,-23.528237041735274,dB,hcp,5.917284049063316 +1,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.737867966105,0.00465084708848821,16.0,1.0,3.892177716638733,3.892177716638733,dB,hcp,8.039039538824666 +2,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.737867966105,0.00465084708848821,36.0,1.0,3.15040815738433,3.15040815738433,dB,hcp,7.9816423897168 +3,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.737867966105,0.00465084708848821,72.0,1.0,7.964342580495657,-7.964342580495657,dB,hcp,7.121597652857966 +4,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.737867966105,0.00465084708848821,128.0,1.0,1.242507015788881,1.242507015788881,dB,hcp,7.834011518456335 +5,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.737867966105,0.00465084708848821,162.0,1.0,2.156862198361594,-2.156862198361594,dB,hcp,7.57097281698495 +6,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.737867966105,0.00465084708848821,243.0,1.0,1.4980616088870014,-1.4980616088870014,dB,hcp,7.621949936758415 +7,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.737867966105,0.00465084708848821,363.0,1.0,0.11781903561653215,-0.11781903561653215,dB,hcp,7.728751284690055 +8,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.737867966105,0.00465084708848821,507.0,1.0,0.3074748891407957,-0.3074748891407957,dB,hcp,7.714075965154357 +9,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.737867966105,0.00465084708848821,900.0,1.0,0.9585515538743968,0.9585515538743968,dB,hcp,7.812039419730848 +10,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.737867966105,0.00465084708848821,1156.0,1.0,0.6769625701322592,0.6769625701322592,dB,hcp,7.790250435961785 +11,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.737867966105,0.00465084708848821,1300.0,1.0,0.09652572349769577,-0.09652572349769577,dB,hcp,7.730398933067421 +12,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.737867966105,0.00465084708848821,1624.0,1.0,0.6768304592418344,-0.6768304592418344,dB,hcp,7.685495718814483 +13,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.737867966105,0.00465084708848821,2425.0,1.0,0.1049415836974022,-0.1049415836974022,dB,hcp,7.7297477249169555 +14,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.737867966105,0.00465084708848821,2909.0,1.0,0.19663870819282536,-0.19663870819282536,dB,hcp,7.722652322494784 +15,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.737867966105,0.00465084708848821,4062.0,1.0,0.1091812909327279,0.1091812909327279,dB,hcp,7.746316270241063 +16,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.737867966105,0.00465084708848821,4738.0,1.0,0.0914376699174636,0.0914376699174636,dB,hcp,7.744943292274496 +17,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.737867966105,0.00465084708848821,6307.0,1.0,0.09493713871762888,-0.09493713871762888,dB,hcp,7.730521855660232 +18,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.737867966105,0.00465084708848821,7207.0,1.0,0.0011081559654378367,0.0011081559654378367,dB,hcp,7.737953713750464 +0,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,63.3218882833963,0.00161717737050877,4.0,1.0,36.931041306261065,36.931041306261065,v0,hcp,86.70732100124185 +1,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,63.3218882833963,0.00161717737050877,16.0,1.0,10.864991351759453,10.864991351759453,v0,hcp,70.2018059691581 +2,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,63.3218882833963,0.00161717737050877,36.0,1.0,10.030037371279166,10.030037371279166,v0,hcp,69.6730973424206 +3,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,63.3218882833963,0.00161717737050877,72.0,1.0,2.1912733142190333,2.1912733142190333,v0,hcp,64.70944392340996 +4,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,63.3218882833963,0.00161717737050877,128.0,1.0,1.6452206582655986,1.6452206582655986,v0,hcp,64.3636730706386 +5,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,63.3218882833963,0.00161717737050877,162.0,1.0,1.51285709019965,1.51285709019965,v0,hcp,64.27985795993996 +6,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,63.3218882833963,0.00161717737050877,243.0,1.0,0.5136577473208157,0.5136577473208157,v0,hcp,63.6471460683138 +7,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,63.3218882833963,0.00161717737050877,363.0,1.0,0.5036235593893506,0.5036235593893506,v0,hcp,63.64079223104169 +8,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,63.3218882833963,0.00161717737050877,507.0,1.0,0.4926563062099716,0.4926563062099716,v0,hcp,63.633847559235676 +9,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,63.3218882833963,0.00161717737050877,900.0,1.0,0.17364865567307053,0.17364865567307053,v0,hcp,63.43184589114722 +10,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,63.3218882833963,0.00161717737050877,1156.0,1.0,0.17357965746836385,0.17357965746836385,v0,hcp,63.431802200181124 +11,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,63.3218882833963,0.00161717737050877,1300.0,1.0,0.0996454863525949,0.0996454863525949,v0,hcp,63.38498568694394 +12,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,63.3218882833963,0.00161717737050877,1624.0,1.0,0.10342100263880044,0.10342100263880044,v0,hcp,63.387376415148815 +13,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,63.3218882833963,0.00161717737050877,2425.0,1.0,0.050176629647507034,0.050176629647507034,v0,hcp,63.353661072766066 +14,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,63.3218882833963,0.00161717737050877,2909.0,1.0,0.050609842672688365,0.050609842672688365,v0,hcp,63.3539353914339 +15,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,63.3218882833963,0.00161717737050877,4062.0,1.0,0.028535424392915967,0.028535424392915967,v0,hcp,63.33995745295157 +16,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,63.3218882833963,0.00161717737050877,4738.0,1.0,0.028688208297596583,0.028688208297596583,v0,hcp,63.340054198605 +17,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,63.3218882833963,0.00161717737050877,6307.0,1.0,0.022094343484138815,0.022094343484138815,v0,hcp,63.335878838894274 +18,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,63.3218882833963,0.00161717737050877,7207.0,1.0,0.02196899397840636,0.02196899397840636,v0,hcp,63.33579946522029 +0,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,308.933742741437,0.00337219671018793,1728.0,1.0,0.07114864503246025,-0.07114864503246025,B,bcc,308.71394056942836 +1,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,308.933742741437,0.00337219671018793,2744.0,1.0,0.0798407798903587,-0.0798407798903587,B,bcc,308.6870876318877 +2,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,308.933742741437,0.00337219671018793,5832.0,1.0,0.08276510808253994,-0.08276510808253994,B,bcc,308.67805339535363 +3,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,308.933742741437,0.00337219671018793,8000.0,1.0,0.07513800399060022,-0.07513800399060022,B,bcc,308.70161609348764 +4,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,308.933742741437,0.00337219671018793,10648.0,1.0,0.0005786321334770523,-0.0005786321334770523,B,bcc,308.93195515153036 +5,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,308.933742741437,0.00337219671018793,13824.0,1.0,0.014680057969150047,0.014680057969150047,B,bcc,308.97909439395767 +6,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,308.933742741437,0.00337219671018793,17576.0,1.0,0.029992093297603183,-0.029992093297603183,B,bcc,308.8410870450862 +7,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,308.933742741437,0.00337219671018793,21952.0,1.0,0.01350436964379968,0.01350436964379968,B,bcc,308.97546229601124 +8,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,308.933742741437,0.00337219671018793,27000.0,1.0,0.010614973736454387,0.010614973736454387,B,bcc,308.96653597709206 +9,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,308.933742741437,0.00337219671018793,32768.0,1.0,0.013059071049502586,-0.013059071049502586,B,bcc,308.8933988644765 +10,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,308.933742741437,0.00337219671018793,39304.0,1.0,0.0031163724180039857,-0.0031163724180039857,B,bcc,308.9241152154883 +11,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,308.933742741437,0.00337219671018793,46656.0,1.0,0.00037884116342957785,0.00037884116342957785,B,bcc,308.93491310962224 +12,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,308.933742741437,0.00337219671018793,54872.0,1.0,0.007624231089328533,-0.007624231089328533,B,bcc,308.9101889189775 +13,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,308.933742741437,0.00337219671018793,64000.0,1.0,0.0071086919604617434,-0.0071086919604617434,B,bcc,308.91178159330366 +14,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,308.933742741437,0.00337219671018793,74088.0,1.0,0.0007949336760953125,-0.0007949336760953125,B,bcc,308.9312869230792 +15,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,308.933742741437,0.00337219671018793,85184.0,1.0,0.007565491145267165,-0.007565491145267165,B,bcc,308.91037038648517 +16,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,308.933742741437,0.00337219671018793,97336.0,1.0,0.002653518994798689,-0.002653518994798689,B,bcc,308.9255451258921 +17,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,308.933742741437,0.00337219671018793,110592.0,1.0,0.003044725095781336,-0.003044725095781336,B,bcc,308.92433655824243 +18,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,308.933742741437,0.00337219671018793,125000.0,1.0,0.010488428347632705,-0.010488428347632705,B,bcc,308.9013404471879 +19,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,308.933742741437,0.00337219671018793,140608.0,1.0,0.003539857956124865,0.003539857956124865,B,bcc,308.9446785571086 +20,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,308.933742741437,0.00337219671018793,157464.0,1.0,0.0053956346297685176,0.0053956346297685176,B,bcc,308.9504116774434 +21,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,308.933742741437,0.00337219671018793,175616.0,1.0,0.0039769655900402535,-0.0039769655900402535,B,bcc,308.9214565527922 +22,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,308.933742741437,0.00337219671018793,195112.0,1.0,0.0011362160911223224,-0.0011362160911223224,B,bcc,308.9302325865411 +23,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,308.933742741437,0.00337219671018793,216000.0,1.0,0.0008285528909748222,0.0008285528909748222,B,bcc,308.9363024208937 +24,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,308.933742741437,0.00337219671018793,238328.0,1.0,0.001848009665435495,0.001848009665435495,B,bcc,308.93945186686267 +25,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,308.933742741437,0.00337219671018793,262144.0,1.0,0.00036386852285802667,-0.00036386852285802667,B,bcc,308.9326186287907 +26,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,308.933742741437,0.00337219671018793,287496.0,1.0,0.0013858233626098222,0.0013858233626098222,B,bcc,308.93802401741885 +27,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,308.933742741437,0.00337219671018793,314432.0,1.0,0.0005427919420478839,-0.0005427919420478839,B,bcc,308.9320658739752 +28,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,308.933742741437,0.00337219671018793,343000.0,1.0,0.002423161833389203,-0.002423161833389203,B,bcc,308.92625677689244 +0,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.20949504643842,7.0795189669003496e-06,1728.0,1.0,0.03852256197328408,0.03852256197328408,E0,bcc,-8.212657554255378 +1,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.20949504643842,7.0795189669003496e-06,2744.0,1.0,0.06038362686003841,0.06038362686003841,E0,bcc,-8.214452237294354 +2,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.20949504643842,7.0795189669003496e-06,5832.0,1.0,0.013455841126029669,0.013455841126029669,E0,bcc,-8.210599703049116 +3,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.20949504643842,7.0795189669003496e-06,8000.0,1.0,0.020082963076556208,0.020082963076556208,E0,bcc,-8.211143756297366 +4,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.20949504643842,7.0795189669003496e-06,10648.0,1.0,0.02364726103885005,0.02364726103885005,E0,bcc,-8.211436367162023 +5,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.20949504643842,7.0795189669003496e-06,13824.0,1.0,0.004466403961296982,0.004466403961296982,E0,bcc,-8.209861715650376 +6,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.20949504643842,7.0795189669003496e-06,17576.0,1.0,0.004829094067950061,0.004829094067950061,E0,bcc,-8.209891490676716 +7,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.20949504643842,7.0795189669003496e-06,21952.0,1.0,0.01100627697973972,0.01100627697973972,E0,bcc,-8.210398606201869 +8,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.20949504643842,7.0795189669003496e-06,27000.0,1.0,0.004227062320144706,0.004227062320144706,E0,bcc,-8.209842066910204 +9,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.20949504643842,7.0795189669003496e-06,32768.0,1.0,0.0015129351708860735,0.0015129351708860735,E0,bcc,-8.20961925077633 +10,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.20949504643842,7.0795189669003496e-06,39304.0,1.0,0.004631042899103676,0.004631042899103676,E0,bcc,-8.20987523167582 +11,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.20949504643842,7.0795189669003496e-06,46656.0,1.0,0.0026302883408021245,0.0026302883408021245,E0,bcc,-8.209710979829465 +12,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.20949504643842,7.0795189669003496e-06,54872.0,1.0,0.0013257442691772398,0.0013257442691772398,E0,bcc,-8.209603883348526 +13,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.20949504643842,7.0795189669003496e-06,64000.0,1.0,0.002351850139695656,0.002351850139695656,E0,bcc,-8.209688121459138 +14,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.20949504643842,7.0795189669003496e-06,74088.0,1.0,0.0014166680739465256,0.0014166680739465256,E0,bcc,-8.209611347733777 +15,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.20949504643842,7.0795189669003496e-06,85184.0,1.0,0.0009276555479798533,0.0009276555479798533,E0,bcc,-8.20957120227468 +16,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.20949504643842,7.0795189669003496e-06,97336.0,1.0,0.0016363649164186998,0.0016363649164186998,E0,bcc,-8.209629383735175 +17,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.20949504643842,7.0795189669003496e-06,110592.0,1.0,0.0008867610214923561,0.0008867610214923561,E0,bcc,-8.209567845040553 +18,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.20949504643842,7.0795189669003496e-06,125000.0,1.0,0.00042161421217270167,0.00042161421217270167,E0,bcc,-8.209529658836283 +19,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.20949504643842,7.0795189669003496e-06,140608.0,1.0,0.0011756485450480866,0.0011756485450480866,E0,bcc,-8.209591561247489 +20,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.20949504643842,7.0795189669003496e-06,157464.0,1.0,0.0008117899957735429,0.0008117899957735429,E0,bcc,-8.20956169029791 +21,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.20949504643842,7.0795189669003496e-06,175616.0,1.0,0.0002052100974372472,0.0002052100974372472,E0,bcc,-8.209511893151204 +22,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.20949504643842,7.0795189669003496e-06,195112.0,1.0,0.0007279573494040687,0.0007279573494040687,E0,bcc,-8.20955480806096 +23,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.20949504643842,7.0795189669003496e-06,216000.0,1.0,0.000650919384561834,0.000650919384561834,E0,bcc,-8.209548483633052 +24,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.20949504643842,7.0795189669003496e-06,238328.0,1.0,0.0002595762447318551,0.0002595762447318551,E0,bcc,-8.209516356337373 +25,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.20949504643842,7.0795189669003496e-06,262144.0,1.0,0.0004837116843471894,0.0004837116843471894,E0,bcc,-8.209534756725185 +26,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.20949504643842,7.0795189669003496e-06,287496.0,1.0,0.0004625677590957506,0.0004625677590957506,E0,bcc,-8.20953302091569 +27,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.20949504643842,7.0795189669003496e-06,314432.0,1.0,0.00024882680625105497,0.00024882680625105497,E0,bcc,-8.209515473862753 +28,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.20949504643842,7.0795189669003496e-06,343000.0,1.0,0.0004133105626683073,0.0004133105626683073,E0,bcc,-8.209528977148588 +0,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.12153085348214,0.000948083391538191,1728.0,1.0,1.0954950425488563,1.0954950425488563,dB,bcc,5.177636970084646 +1,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.12153085348214,0.000948083391538191,2744.0,1.0,1.2448753580427123,1.2448753580427123,dB,bcc,5.185287529031694 +2,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.12153085348214,0.000948083391538191,5832.0,1.0,0.5249964001038853,0.5249964001038853,dB,bcc,5.148418706093131 +3,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.12153085348214,0.000948083391538191,8000.0,1.0,0.6118596994818063,0.6118596994818063,dB,bcc,5.152867436771124 +4,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.12153085348214,0.000948083391538191,10648.0,1.0,0.0813812523447139,0.0813812523447139,dB,bcc,5.125698819429925 +5,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.12153085348214,0.000948083391538191,13824.0,1.0,0.0028152611115443405,0.0028152611115443405,dB,bcc,5.121675037948574 +6,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.12153085348214,0.000948083391538191,17576.0,1.0,0.006032267832242175,0.006032267832242175,dB,bcc,5.121839797940333 +7,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.12153085348214,0.000948083391538191,21952.0,1.0,0.033227370709469274,-0.033227370709469274,dB,bcc,5.119829103439454 +8,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.12153085348214,0.000948083391538191,27000.0,1.0,0.15510471348916394,0.15510471348916394,dB,bcc,5.129474589238693 +9,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.12153085348214,0.000948083391538191,32768.0,1.0,0.09544245226813784,0.09544245226813784,dB,bcc,5.126418968122373 +10,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.12153085348214,0.000948083391538191,39304.0,1.0,0.19883894951506295,0.19883894951506295,dB,bcc,5.131714451630294 +11,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.12153085348214,0.000948083391538191,46656.0,1.0,0.1397860444104941,0.1397860444104941,dB,bcc,5.128690038875486 +12,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.12153085348214,0.000948083391538191,54872.0,1.0,0.11017993069115707,0.11017993069115707,dB,bcc,5.127173752626833 +13,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.12153085348214,0.000948083391538191,64000.0,1.0,0.05013128594636549,0.05013128594636549,dB,bcc,5.1240983427591305 +14,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.12153085348214,0.000948083391538191,74088.0,1.0,0.16201241118019824,0.16201241118019824,dB,bcc,5.129828369107204 +15,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.12153085348214,0.000948083391538191,85184.0,1.0,0.058957418462539934,0.058957418462539934,dB,bcc,5.124550375859116 +16,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.12153085348214,0.000948083391538191,97336.0,1.0,0.062019746414440524,0.062019746414440524,dB,bcc,5.124707213930007 +17,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.12153085348214,0.000948083391538191,110592.0,1.0,0.06942978110567953,0.06942978110567953,dB,bcc,5.1250867211429725 +18,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.12153085348214,0.000948083391538191,125000.0,1.0,0.03407740905289643,0.03407740905289643,dB,bcc,5.123276138500851 +19,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.12153085348214,0.000948083391538191,140608.0,1.0,0.020095240859812145,-0.020095240859812145,dB,bcc,5.120501669521423 +20,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.12153085348214,0.000948083391538191,157464.0,1.0,0.08612398383313809,0.08612398383313809,dB,bcc,5.125941719886401 +21,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.12153085348214,0.000948083391538191,175616.0,1.0,0.012291811452470104,0.012291811452470104,dB,bcc,5.122160382398129 +22,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.12153085348214,0.000948083391538191,195112.0,1.0,0.0034091420740804588,-0.0034091420740804588,dB,bcc,5.121356253218977 +23,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.12153085348214,0.000948083391538191,216000.0,1.0,0.02148446115187249,-0.02148446115187249,dB,bcc,5.120430520175543 +24,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.12153085348214,0.000948083391538191,238328.0,1.0,0.034611699338033736,0.034611699338033736,dB,bcc,5.123303502342652 +25,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.12153085348214,0.000948083391538191,262144.0,1.0,0.027771594961051117,0.027771594961051117,dB,bcc,5.122953184286574 +26,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.12153085348214,0.000948083391538191,287496.0,1.0,0.034094652164207415,-0.034094652164207415,dB,bcc,5.119784685352163 +27,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.12153085348214,0.000948083391538191,314432.0,1.0,0.02246853700881474,-0.02246853700881474,dB,bcc,5.120380120426908 +28,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.12153085348214,0.000948083391538191,343000.0,1.0,0.06178710431546686,0.06178710431546686,dB,bcc,5.12469529909313 +0,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,15.063419756645,1.32895009222052e-05,1728.0,1.0,0.02439166955500672,-0.02439166955500672,v0,bcc,15.059745537074274 +1,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,15.063419756645,1.32895009222052e-05,2744.0,1.0,0.015489620639194191,-0.015489620639194191,v0,bcc,15.061086490069409 +2,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,15.063419756645,1.32895009222052e-05,5832.0,1.0,0.00044101604507856905,-0.00044101604507856905,v0,bcc,15.063353324546936 +3,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,15.063419756645,1.32895009222052e-05,8000.0,1.0,0.0028589707311290225,-0.0028589707311290225,v0,bcc,15.062989097883053 +4,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,15.063419756645,1.32895009222052e-05,10648.0,1.0,0.008792840070335033,-0.008792840070335033,v0,bcc,15.062095254236677 +5,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,15.063419756645,1.32895009222052e-05,13824.0,1.0,0.0057643071947154996,-0.0057643071947154996,v0,bcc,15.062551454856198 +6,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,15.063419756645,1.32895009222052e-05,17576.0,1.0,0.0038467376320156467,0.0038467376320156467,v0,bcc,15.063999206881446 +7,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,15.063419756645,1.32895009222052e-05,21952.0,1.0,0.003518388127599693,-0.003518388127599693,v0,bcc,15.062889767072672 +8,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,15.063419756645,1.32895009222052e-05,27000.0,1.0,0.004083593077410044,-0.004083593077410044,v0,bcc,15.062804627878597 +9,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,15.063419756645,1.32895009222052e-05,32768.0,1.0,1.854911202270573e-05,1.854911202270573e-05,v0,bcc,15.063422550775607 +10,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,15.063419756645,1.32895009222052e-05,39304.0,1.0,0.000691070226627891,-0.000691070226627891,v0,bcc,15.063315657835949 +11,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,15.063419756645,1.32895009222052e-05,46656.0,1.0,0.002003580624929253,-0.002003580624929253,v0,bcc,15.063117948885305 +12,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,15.063419756645,1.32895009222052e-05,54872.0,1.0,0.00020950845797857684,-0.00020950845797857684,v0,bcc,15.063388197506551 +13,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,15.063419756645,1.32895009222052e-05,64000.0,1.0,0.0012909220364962918,-0.0012909220364962918,v0,bcc,15.063225299639912 +14,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,15.063419756645,1.32895009222052e-05,74088.0,1.0,0.0007229771911764,-0.0007229771911764,v0,bcc,15.063310851555949 +15,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,15.063419756645,1.32895009222052e-05,85184.0,1.0,1.5709893420935027e-05,1.5709893420935027e-05,v0,bcc,15.063422123092188 +16,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,15.063419756645,1.32895009222052e-05,97336.0,1.0,0.0007616715327797027,-0.0007616715327797027,v0,bcc,15.063305022864851 +17,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,15.063419756645,1.32895009222052e-05,110592.0,1.0,0.0010085001957325934,-0.0010085001957325934,v0,bcc,15.063267842027273 +18,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,15.063419756645,1.32895009222052e-05,125000.0,1.0,0.00035485336016505953,0.00035485336016505953,v0,bcc,15.063473209696165 +19,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,15.063419756645,1.32895009222052e-05,140608.0,1.0,0.0002816193823723,-0.0002816193823723,v0,bcc,15.06337733513532 +20,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,15.063419756645,1.32895009222052e-05,157464.0,1.0,0.0008116417305903945,-0.0008116417305903945,v0,bcc,15.063297495644202 +21,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,15.063419756645,1.32895009222052e-05,175616.0,1.0,8.021266431547832e-05,-8.021266431547832e-05,v0,bcc,15.063407673874677 +22,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,15.063419756645,1.32895009222052e-05,195112.0,1.0,7.757471289194434e-05,-7.757471289194434e-05,v0,bcc,15.063408071240373 +23,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,15.063419756645,1.32895009222052e-05,216000.0,1.0,0.00034287891506424683,-0.00034287891506424683,v0,bcc,15.063368107354767 +24,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,15.063419756645,1.32895009222052e-05,238328.0,1.0,0.00012429655319007017,-0.00012429655319007017,v0,bcc,15.063401033333449 +25,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,15.063419756645,1.32895009222052e-05,262144.0,1.0,0.00023720447123697598,-0.00023720447123697598,v0,bcc,15.063384025539815 +26,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,15.063419756645,1.32895009222052e-05,287496.0,1.0,0.0001230975250636111,-0.0001230975250636111,v0,bcc,15.06340121394809 +27,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,15.063419756645,1.32895009222052e-05,314432.0,1.0,5.620615669671803e-07,5.620615669671803e-07,v0,bcc,15.063419841310694 +28,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,15.063419756645,1.32895009222052e-05,343000.0,1.0,0.0002523447815148625,-0.0002523447815148625,v0,bcc,15.063381744891329 +0,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,345.427320052105,0.00529149498780665,4.0,1.0,20.998135633881525,-20.998135633881525,B,hcp,272.894022871082 +1,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,345.427320052105,0.00529149498780665,16.0,1.0,2.1286820226730283,2.1286820226730283,B,hcp,352.7803693154554 +2,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,345.427320052105,0.00529149498780665,36.0,1.0,0.8178125441000708,-0.8178125441000708,B,hcp,342.6023720979702 +3,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,345.427320052105,0.00529149498780665,72.0,1.0,0.07347290642120656,0.07347290642120656,B,hcp,345.6811155437202 +4,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,345.427320052105,0.00529149498780665,128.0,1.0,0.13713410909261028,-0.13713410909261028,B,hcp,344.9536213741891 +5,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,345.427320052105,0.00529149498780665,162.0,1.0,0.2878338484036829,0.2878338484036829,B,hcp,346.4215768008487 +6,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,345.427320052105,0.00529149498780665,243.0,1.0,0.2641935522673201,0.2641935522673201,B,hcp,346.33991675945254 +7,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,345.427320052105,0.00529149498780665,363.0,1.0,0.0713084872403111,-0.0713084872403111,B,hcp,345.1810010556611 +8,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,345.427320052105,0.00529149498780665,900.0,1.0,0.19591991719502366,-0.19591991719502366,B,hcp,344.75055913269 +9,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,345.427320052105,0.00529149498780665,1156.0,1.0,0.13817626844001998,-0.13817626844001998,B,hcp,344.9500214710846 +10,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,345.427320052105,0.00529149498780665,1300.0,1.0,0.17107344853370246,-0.17107344853370246,B,hcp,344.8363856235144 +11,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,345.427320052105,0.00529149498780665,1624.0,1.0,0.1842868926539068,-0.1842868926539068,B,hcp,344.7907427776033 +12,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,345.427320052105,0.00529149498780665,2425.0,1.0,0.02717227499487253,-0.02717227499487253,B,hcp,345.3334595907931 +13,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,345.427320052105,0.00529149498780665,2909.0,1.0,0.010821539390599086,-0.010821539390599086,B,hcp,345.3899394985997 +14,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,345.427320052105,0.00529149498780665,4062.0,1.0,0.005375040345680175,0.005375040345680175,B,hcp,345.44588690992276 +15,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,345.427320052105,0.00529149498780665,4738.0,1.0,0.00194338905950788,-0.00194338905950788,B,hcp,345.4206070553586 +16,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,345.427320052105,0.00529149498780665,6307.0,1.0,0.009514588673448728,-0.009514588673448728,B,hcp,345.39445406343634 +17,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,345.427320052105,0.00529149498780665,7207.0,1.0,0.00375984601657434,-0.00375984601657434,B,hcp,345.4143325167719 +18,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,345.427320052105,0.00529149498780665,9256.0,1.0,0.012337215006909395,0.012337215006909395,B,hcp,345.4699361632724 +19,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,345.427320052105,0.00529149498780665,11637.0,1.0,0.0009601444032477656,0.0009601444032477656,B,hcp,345.43063665318573 +20,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,345.427320052105,0.00529149498780665,14449.0,1.0,0.005639355034574678,0.005639355034574678,B,hcp,345.4467999250692 +21,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,345.427320052105,0.00529149498780665,17650.0,1.0,0.008345744104365095,-0.008345744104365095,B,hcp,345.3984915719069 +22,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,345.427320052105,0.00529149498780665,23287.0,1.0,0.010292033364772465,-0.010292033364772465,B,hcp,345.3917685570743 +23,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,345.427320052105,0.00529149498780665,27612.0,1.0,0.02206396012342391,-0.02206396012342391,B,hcp,345.3511051059532 +24,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,345.427320052105,0.00529149498780665,35113.0,1.0,0.008373081643669424,-0.008373081643669424,B,hcp,345.39839714057746 +25,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,345.427320052105,0.00529149498780665,43862.0,1.0,0.002997253830123211,0.002997253830123211,B,hcp,345.4376733856856 +26,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,345.427320052105,0.00529149498780665,53955.0,1.0,0.0032853193191102145,0.0032853193191102145,B,hcp,345.4386684425842 +27,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,345.427320052105,0.00529149498780665,69712.0,1.0,0.003007019480990229,-0.003007019480990229,B,hcp,345.4169329852984 +28,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,345.427320052105,0.00529149498780665,83317.0,1.0,0.0015377425450897766,-0.0015377425450897766,B,hcp,345.42200826924216 +0,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-17.5504654601007,9.44416169547092e-06,4.0,1.0,17.850650866856608,-17.850650866856608,E0,hcp,-14.417593145309866 +1,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-17.5504654601007,9.44416169547092e-06,16.0,1.0,1.9972985603335365,1.9972985603335365,E0,hcp,-17.901000654067126 +2,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-17.5504654601007,9.44416169547092e-06,36.0,1.0,0.31405746553324226,-0.31405746553324226,E0,hcp,-17.49534691308742 +3,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-17.5504654601007,9.44416169547092e-06,72.0,1.0,0.09057854144280604,-0.09057854144280604,E0,hcp,-17.534568504470514 +4,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-17.5504654601007,9.44416169547092e-06,128.0,1.0,0.09309683729664933,-0.09309683729664933,E0,hcp,-17.534126531826505 +5,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-17.5504654601007,9.44416169547092e-06,162.0,1.0,0.17426691965237767,0.17426691965237767,E0,hcp,-17.58105011564267 +6,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-17.5504654601007,9.44416169547092e-06,243.0,1.0,0.03897860996957216,0.03897860996957216,E0,hcp,-17.557306387580233 +7,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-17.5504654601007,9.44416169547092e-06,363.0,1.0,0.10394359083311648,-0.10394359083311648,E0,hcp,-17.532222876093545 +8,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-17.5504654601007,9.44416169547092e-06,900.0,1.0,0.012454470987171779,0.012454470987171779,E0,hcp,-17.55265127772954 +9,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-17.5504654601007,9.44416169547092e-06,1156.0,1.0,0.01199320059289453,-0.01199320059289453,E0,hcp,-17.548360597573083 +10,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-17.5504654601007,9.44416169547092e-06,1300.0,1.0,0.0043643889755977825,-0.0043643889755977825,E0,hcp,-17.549699489520993 +11,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-17.5504654601007,9.44416169547092e-06,1624.0,1.0,0.01208601473416278,-0.01208601473416278,E0,hcp,-17.548344308259278 +12,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-17.5504654601007,9.44416169547092e-06,2425.0,1.0,0.004879448642930386,-0.004879448642930386,E0,hcp,-17.549609094151982 +13,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-17.5504654601007,9.44416169547092e-06,2909.0,1.0,9.433071787464844e-05,9.433071787464844e-05,E0,hcp,-17.55048201558076 +14,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-17.5504654601007,9.44416169547092e-06,4062.0,1.0,0.003830683520371536,-0.003830683520371536,E0,hcp,-17.54979315731257 +15,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-17.5504654601007,9.44416169547092e-06,4738.0,1.0,0.005627537596884143,-0.005627537596884143,E0,hcp,-17.549477801058508 +16,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-17.5504654601007,9.44416169547092e-06,6307.0,1.0,0.0006906269083904348,-0.0006906269083904348,E0,hcp,-17.550344251863685 +17,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-17.5504654601007,9.44416169547092e-06,7207.0,1.0,0.0009593948034259688,0.0009593948034259688,E0,hcp,-17.5506338383543 +18,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-17.5504654601007,9.44416169547092e-06,9256.0,1.0,0.0006924130531458184,-0.0006924130531458184,E0,hcp,-17.550343938386966 +19,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-17.5504654601007,9.44416169547092e-06,11637.0,1.0,0.0017549077744020483,-0.0017549077744020483,E0,hcp,-17.550157465617897 +20,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-17.5504654601007,9.44416169547092e-06,14449.0,1.0,0.0010570126423107742,-0.0010570126423107742,E0,hcp,-17.550279949462002 +21,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-17.5504654601007,9.44416169547092e-06,17650.0,1.0,0.0009369564327044315,-0.0009369564327044315,E0,hcp,-17.5503010198856 +22,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-17.5504654601007,9.44416169547092e-06,23287.0,1.0,9.367760263362221e-05,-9.367760263362221e-05,E0,hcp,-17.550449019245406 +23,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-17.5504654601007,9.44416169547092e-06,27612.0,1.0,0.0006536887377939884,-0.0006536887377939884,E0,hcp,-17.550350734684557 +24,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-17.5504654601007,9.44416169547092e-06,35113.0,1.0,0.0003551011873251114,-0.0003551011873251114,E0,hcp,-17.55040313818947 +25,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-17.5504654601007,9.44416169547092e-06,43862.0,1.0,0.00014420624592445175,-0.00014420624592445175,E0,hcp,-17.550440151233314 +26,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-17.5504654601007,9.44416169547092e-06,53955.0,1.0,0.0001192063713118934,-0.0001192063713118934,E0,hcp,-17.550444538827676 +27,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-17.5504654601007,9.44416169547092e-06,69712.0,1.0,0.0003046523862719596,-0.0003046523862719596,E0,hcp,-17.550411992188877 +28,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-17.5504654601007,9.44416169547092e-06,83317.0,1.0,8.470166890975795e-05,-8.470166890975795e-05,E0,hcp,-17.550450594563557 +0,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.159186414094268,0.000643422145013316,4.0,1.0,6.834480036108072,6.834480036108072,dB,hcp,5.511789979591141 +1,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.159186414094268,0.000643422145013316,16.0,1.0,0.7157241805300565,-0.7157241805300565,dB,hcp,5.122260869409974 +2,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.159186414094268,0.000643422145013316,36.0,1.0,0.7059820344997852,-0.7059820344997852,dB,hcp,5.122763484884409 +3,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.159186414094268,0.000643422145013316,72.0,1.0,0.4337987086747649,-0.4337987086747649,dB,hcp,5.136805930051803 +4,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.159186414094268,0.000643422145013316,128.0,1.0,0.4902930469791375,-0.4902930469791375,dB,hcp,5.133891281825272 +5,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.159186414094268,0.000643422145013316,162.0,1.0,0.21466023606921533,-0.21466023606921533,dB,hcp,5.148111692358523 +6,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.159186414094268,0.000643422145013316,243.0,1.0,0.0093938992302533,0.0093938992302533,dB,hcp,5.159671062867109 +7,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.159186414094268,0.000643422145013316,363.0,1.0,0.397738025080954,0.397738025080954,dB,hcp,5.179706460247932 +8,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.159186414094268,0.000643422145013316,900.0,1.0,0.8193721140935201,0.8193721140935201,dB,hcp,5.201459348885457 +9,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.159186414094268,0.000643422145013316,1156.0,1.0,1.0440951291826477,-1.0440951291826477,dB,hcp,5.105319600039257 +10,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.159186414094268,0.000643422145013316,1300.0,1.0,2.2984487950590378,2.2984487950590378,dB,hcp,5.277767672063868 +11,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.159186414094268,0.000643422145013316,1624.0,1.0,0.6220692225871047,0.6220692225871047,dB,hcp,5.191280124912244 +12,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.159186414094268,0.000643422145013316,2425.0,1.0,0.04982741917557615,-0.04982741917557615,dB,hcp,5.156615724653668 +13,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.159186414094268,0.000643422145013316,2909.0,1.0,0.05538586896817794,0.05538586896817794,dB,hcp,5.1620438743214025 +14,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.159186414094268,0.000643422145013316,4062.0,1.0,0.007079320040778945,-0.007079320040778945,dB,hcp,5.158821178776513 +15,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.159186414094268,0.000643422145013316,4738.0,1.0,0.02411201671408468,0.02411201671408468,dB,hcp,5.1604303979847455 +16,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.159186414094268,0.000643422145013316,6307.0,1.0,0.3407599487588067,-0.3407599487588067,dB,hcp,5.141605973113228 +17,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.159186414094268,0.000643422145013316,7207.0,1.0,0.2352132992020761,-0.2352132992020761,dB,hcp,5.147051321517692 +18,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.159186414094268,0.000643422145013316,9256.0,1.0,0.006768594672173867,0.006768594672173867,dB,hcp,5.15953561851102 +19,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.159186414094268,0.000643422145013316,11637.0,1.0,0.035972292445761084,-0.035972292445761084,dB,hcp,5.157330536469568 +20,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.159186414094268,0.000643422145013316,14449.0,1.0,0.044709930471125175,-0.044709930471125175,dB,hcp,5.156879745435652 +21,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.159186414094268,0.000643422145013316,17650.0,1.0,0.05783733335102514,0.05783733335102514,dB,hcp,5.162170349938789 +22,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.159186414094268,0.000643422145013316,23287.0,1.0,0.011691472908736004,-0.011691472908736004,dB,hcp,5.158583229212353 +23,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.159186414094268,0.000643422145013316,27612.0,1.0,0.04283038846707387,-0.04283038846707387,dB,hcp,5.156976714511371 +24,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.159186414094268,0.000643422145013316,35113.0,1.0,0.06966667988733011,0.06966667988733011,dB,hcp,5.162780647978166 +25,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.159186414094268,0.000643422145013316,43862.0,1.0,0.037455171955728256,-0.037455171955728256,dB,hcp,5.157254031951353 +26,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.159186414094268,0.000643422145013316,53955.0,1.0,0.01011045660729352,-0.01011045660729352,dB,hcp,5.158664796790582 +27,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.159186414094268,0.000643422145013316,69712.0,1.0,0.04221332784361699,-0.04221332784361699,dB,hcp,5.157008549819223 +28,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.159186414094268,0.000643422145013316,83317.0,1.0,0.01635979861379564,0.01635979861379564,dB,hcp,5.160030446601724 +0,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,29.1689984204955,2.6190262053535503e-05,4.0,1.0,8.620834582591229,8.620834582591229,v0,hcp,31.68360952372507 +1,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,29.1689984204955,2.6190262053535503e-05,16.0,1.0,0.8423989681352128,-0.8423989681352128,v0,hcp,28.92327907878587 +2,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,29.1689984204955,2.6190262053535503e-05,36.0,1.0,0.4155955237850285,0.4155955237850285,v0,hcp,29.290223472264014 +3,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,29.1689984204955,2.6190262053535503e-05,72.0,1.0,0.03475699631889178,0.03475699631889178,v0,hcp,29.179136688202767 +4,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,29.1689984204955,2.6190262053535503e-05,128.0,1.0,0.0826003083858822,0.0826003083858822,v0,hcp,29.193092103143908 +5,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,29.1689984204955,2.6190262053535503e-05,162.0,1.0,0.07053548811706746,-0.07053548811706746,v0,hcp,29.14842392508075 +6,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,29.1689984204955,2.6190262053535503e-05,243.0,1.0,0.05483262412421384,-0.05483262412421384,v0,hcp,29.153004293230797 +7,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,29.1689984204955,2.6190262053535503e-05,363.0,1.0,0.02609765922104716,0.02609765922104716,v0,hcp,29.176610846301475 +8,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,29.1689984204955,2.6190262053535503e-05,900.0,1.0,0.0030136844680040925,-0.0030136844680040925,v0,hcp,29.168119358920627 +9,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,29.1689984204955,2.6190262053535503e-05,1156.0,1.0,0.013538684056859348,0.013538684056859348,v0,hcp,29.172947519034203 +10,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,29.1689984204955,2.6190262053535503e-05,1300.0,1.0,0.002320268673957819,0.002320268673957819,v0,hcp,29.169675219628356 +11,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,29.1689984204955,2.6190262053535503e-05,1624.0,1.0,0.0091577368735788,0.0091577368735788,v0,hcp,29.171669640619513 +12,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,29.1689984204955,2.6190262053535503e-05,2425.0,1.0,0.00784628539936352,0.00784628539936352,v0,hcp,29.17128710335971 +13,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,29.1689984204955,2.6190262053535503e-05,2909.0,1.0,0.004553998011699666,0.004553998011699666,v0,hcp,29.170326776103607 +14,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,29.1689984204955,2.6190262053535503e-05,4062.0,1.0,0.002226008897300616,0.002226008897300616,v0,hcp,29.169647724995595 +15,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,29.1689984204955,2.6190262053535503e-05,4738.0,1.0,0.003162121487647951,0.003162121487647951,v0,hcp,29.169920779662288 +16,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,29.1689984204955,2.6190262053535503e-05,6307.0,1.0,0.001673588999637482,0.001673588999637482,v0,hcp,29.16948658964437 +17,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,29.1689984204955,2.6190262053535503e-05,7207.0,1.0,0.0001914199481166458,0.0001914199481166458,v0,hcp,29.169054255777144 +18,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,29.1689984204955,2.6190262053535503e-05,9256.0,1.0,0.0008074095422584467,-0.0008074095422584467,v0,hcp,29.168762907218877 +19,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,29.1689984204955,2.6190262053535503e-05,11637.0,1.0,0.0010230091783548618,0.0010230091783548618,v0,hcp,29.16929682202657 +20,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,29.1689984204955,2.6190262053535503e-05,14449.0,1.0,0.0003012465455446904,0.0003012465455446904,v0,hcp,29.16908629109561 +21,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,29.1689984204955,2.6190262053535503e-05,17650.0,1.0,0.0006600663307459593,0.0006600663307459593,v0,hcp,29.169190955233088 +22,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,29.1689984204955,2.6190262053535503e-05,23287.0,1.0,0.0003423012234305437,0.0003423012234305437,v0,hcp,29.16909826633396 +23,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,29.1689984204955,2.6190262053535503e-05,27612.0,1.0,0.00022105516512556343,0.00022105516512556343,v0,hcp,29.16906290007313 +24,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,29.1689984204955,2.6190262053535503e-05,35113.0,1.0,0.0005342486379661088,0.0005342486379661088,v0,hcp,29.169154255472268 +25,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,29.1689984204955,2.6190262053535503e-05,43862.0,1.0,0.0001481349858610597,0.0001481349858610597,v0,hcp,29.16904162998719 +26,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,29.1689984204955,2.6190262053535503e-05,53955.0,1.0,0.00014660555235640222,-0.00014660555235640222,v0,hcp,29.168955657124254 +27,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,29.1689984204955,2.6190262053535503e-05,69712.0,1.0,0.0004266520061756866,0.0004266520061756866,v0,hcp,29.169122870612444 +28,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,29.1689984204955,2.6190262053535503e-05,83317.0,1.0,8.32774541110237e-06,-8.32774541110237e-06,v0,hcp,29.16899599137557 +0,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,27.0,1.0,5.002500662082741,-5.002500662082741,B,fcc,268.1087158467947 +1,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,125.0,1.0,0.12959301348486113,0.12959301348486113,B,fcc,282.59287653051376 +2,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,343.0,1.0,0.4037706777959317,-0.4037706777959317,B,fcc,281.0875794927472 +3,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,729.0,1.0,0.32498907193913873,-0.32498907193913873,B,fcc,281.3099225578365 +4,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,1331.0,1.0,0.009479487251736815,-0.009479487251736815,B,fcc,282.20037620322137 +5,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,2197.0,1.0,0.07061368251123455,0.07061368251123455,B,fcc,282.42642085747974 +6,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,3375.0,1.0,0.007592947978279787,0.007592947978279787,B,fcc,282.2485592471731 +7,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,4913.0,1.0,0.01439838936404569,0.01439838936404569,B,fcc,282.2677660490723 +8,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,6859.0,1.0,0.08765888273986286,-0.08765888273986286,B,fcc,281.9797327391714 +9,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,9261.0,1.0,0.017280465819075788,0.017280465819075788,B,fcc,282.2759000507325 +10,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,12167.0,1.0,0.028409329965576262,-0.028409329965576262,B,fcc,282.1469510514378 +11,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,15625.0,1.0,0.015575943882908838,-0.015575943882908838,B,fcc,282.1831703486464 +12,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,19683.0,1.0,0.03339652617384658,0.03339652617384658,B,fcc,282.3213839453228 +13,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,24389.0,1.0,0.02045636963643668,-0.02045636963643668,B,fcc,282.1693964631158 +14,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,29791.0,1.0,0.012862461039140556,0.012862461039140556,B,fcc,282.2634312426437 +15,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,35937.0,1.0,0.024357841906005682,-0.024357841906005682,B,fcc,282.15838544990606 +16,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,42875.0,1.0,0.02684250725635597,0.02684250725635597,B,fcc,282.30288672583964 +17,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,50653.0,1.0,0.015364975414577419,0.015364975414577419,B,fcc,282.2704940171406 +18,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,59319.0,1.0,0.0036465515818836693,0.0036465515818836693,B,fcc,282.23742144588954 +19,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,68921.0,1.0,0.01168075786789876,0.01168075786789876,B,fcc,282.2600961556998 +20,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,79507.0,1.0,0.005846739952614046,-0.005846739952614046,B,fcc,282.2106288016597 +21,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,91125.0,1.0,0.0005080727983439303,0.0005080727983439303,B,fcc,282.2285638072965 +22,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,103823.0,1.0,0.018357408648813283,0.018357408648813283,B,fcc,282.27893947557135 +23,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,117649.0,1.0,0.001745602495547353,-0.001745602495547353,B,fcc,282.2222033241976 +24,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,132651.0,1.0,0.006939805224878364,-0.006939805224878364,B,fcc,282.20754387491405 +25,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,148877.0,1.0,0.009004331199928262,0.009004331199928262,B,fcc,282.2525425535312 +26,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,166375.0,1.0,0.002250950394370591,0.002250950394370591,B,fcc,282.2334826807132 +27,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,185193.0,1.0,0.002358545569828643,0.002358545569828643,B,fcc,282.2337863434889 +28,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,205379.0,1.0,0.0036178205998095977,-0.0036178205998095977,B,fcc,282.2169194167767 +29,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,226981.0,1.0,0.009535857546047804,0.009535857546047804,B,fcc,282.2540426650825 +30,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,250047.0,1.0,0.005098709303537985,-0.005098709303537985,B,fcc,282.21273994709134 +31,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,274625.0,1.0,0.003825508804019053,0.003825508804019053,B,fcc,282.23792651172124 +32,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,300763.0,1.0,0.004319877274583368,-0.004319877274583368,B,fcc,282.2149380223733 +33,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,328509.0,1.0,0.001359162162818768,-0.001359162162818768,B,fcc,282.2232939636574 +34,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.22712988802004,0.0011565800959215699,357911.0,1.0,0.001099825338123794,0.001099825338123794,B,fcc,282.2302338935056 +0,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,27.0,1.0,4.636088438381514,-4.636088438381514,E0,fcc,-8.484586903783706 +1,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,125.0,1.0,0.0888803408644468,-0.0888803408644468,E0,fcc,-8.889154854502083 +2,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,343.0,1.0,0.08086855937592201,-0.08086855937592201,E0,fcc,-8.889867667716016 +3,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,729.0,1.0,0.06384572957143575,-0.06384572957143575,E0,fcc,-8.891382199539002 +4,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,1331.0,1.0,0.004386299701075635,0.004386299701075635,E0,fcc,-8.897452845892577 +5,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,2197.0,1.0,0.0020947486244039548,-0.0020947486244039548,E0,fcc,-8.896876222966307 +6,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,3375.0,1.0,0.001928283548725364,-0.001928283548725364,E0,fcc,-8.896891033468288 +7,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,4913.0,1.0,0.0020218335976180373,-0.0020218335976180373,E0,fcc,-8.896882710261881 +8,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,6859.0,1.0,0.0012478423010934595,-0.0012478423010934595,E0,fcc,-8.896951572752005 +9,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,9261.0,1.0,0.0026786428561695387,-0.0026786428561695387,E0,fcc,-8.896824273531024 +10,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,12167.0,1.0,0.0017165594452212614,0.0017165594452212614,E0,fcc,-8.897215317430913 +11,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,15625.0,1.0,0.0005611188485364359,-0.0005611188485364359,E0,fcc,-8.897012670967428 +12,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,19683.0,1.0,0.0005445420351610044,0.0005445420351610044,E0,fcc,-8.897111042308328 +13,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,24389.0,1.0,9.258082650377625e-05,-9.258082650377625e-05,E0,fcc,-8.897054357088525 +14,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,29791.0,1.0,0.00023658230110724693,-0.00023658230110724693,E0,fcc,-8.897041545187193 +15,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,35937.0,1.0,2.4536619320364676e-05,2.4536619320364676e-05,E0,fcc,-8.897064777100988 +16,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,42875.0,1.0,0.00028352526836926184,-0.00028352526836926184,E0,fcc,-8.897037368642012 +17,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,50653.0,1.0,9.585119926626648e-05,9.585119926626648e-05,E0,fcc,-8.897071122003805 +18,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,59319.0,1.0,0.00017309260521817946,0.00017309260521817946,E0,fcc,-8.89707799422004 +19,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,68921.0,1.0,8.738104440078161e-06,-8.738104440078161e-06,E0,fcc,-8.897061816627987 +20,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,79507.0,1.0,6.360898828293775e-05,-6.360898828293775e-05,E0,fcc,-8.897056934731108 +21,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,91125.0,1.0,1.0039262095727535e-05,1.0039262095727535e-05,E0,fcc,-8.897063487262042 +22,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,103823.0,1.0,0.00011544675501741621,0.00011544675501741621,E0,fcc,-8.897072865432666 +23,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,117649.0,1.0,5.908676107368534e-06,-5.908676107368534e-06,E0,fcc,-8.897062068363997 +24,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,132651.0,1.0,7.353713276258651e-05,7.353713276258651e-05,E0,fcc,-8.89706913670734 +25,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,148877.0,1.0,4.612741946292095e-06,-4.612741946292095e-06,E0,fcc,-8.89706218366407 +26,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,166375.0,1.0,0.00015227352390906646,0.00015227352390906646,E0,fcc,-8.897076141933345 +27,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,185193.0,1.0,1.8235078177302316e-05,-1.8235078177302316e-05,E0,fcc,-8.89706097167629 +28,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,205379.0,1.0,1.1859919490739485e-05,-1.1859919490739485e-05,E0,fcc,-8.897061538878146 +29,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,226981.0,1.0,2.704467329949638e-05,2.704467329949638e-05,E0,fcc,-8.89706500024412 +30,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,250047.0,1.0,6.031971882643822e-05,-6.031971882643822e-05,E0,fcc,-8.897057227379468 +31,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,274625.0,1.0,3.98572682430827e-05,3.98572682430827e-05,E0,fcc,-8.897066140188713 +32,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,300763.0,1.0,1.1702961209524555e-05,-1.1702961209524555e-05,E0,fcc,-8.897061552842825 +33,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,328509.0,1.0,1.3047510802598235e-05,-1.3047510802598235e-05,E0,fcc,-8.897061433217404 +34,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-8.897062594062609,2.4761022831616004e-07,357911.0,1.0,6.215581450459913e-06,6.215581450459913e-06,E0,fcc,-8.897063147066781 +0,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,27.0,1.0,4.125505062120978,4.125505062120978,dB,fcc,4.660337515609223 +1,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,125.0,1.0,1.0336479617663208,-1.0336479617663208,dB,fcc,4.429429685950711 +2,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,343.0,1.0,8.871877726218425,-8.871877726218425,dB,fcc,4.078614617102325 +3,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,729.0,1.0,0.4412286207126597,-0.4412286207126597,dB,fcc,4.455944554507052 +4,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,1331.0,1.0,0.1417645268307187,-0.1417645268307187,dB,fcc,4.469347646770215 +5,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,2197.0,1.0,0.9672855623107436,0.9672855623107436,dB,fcc,4.518985319442556 +6,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,3375.0,1.0,1.2769426838437967,-1.2769426838437967,dB,fcc,4.418540562099921 +7,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,4913.0,1.0,0.44305070595853296,0.44305070595853296,dB,fcc,4.495522178816341 +8,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,6859.0,1.0,0.132151733252492,-0.132151733252492,dB,fcc,4.469777885860203 +9,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,9261.0,1.0,0.241816679508294,0.241816679508294,dB,fcc,4.486515562403545 +10,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,12167.0,1.0,0.6510692870864034,-0.6510692870864034,dB,fcc,4.4465527313488495 +11,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,15625.0,1.0,0.0031199082625243462,0.0031199082625243462,dB,fcc,4.4758322286974765 +12,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,19683.0,1.0,0.10610432835448334,0.10610432835448334,dB,fcc,4.480441494757618 +13,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,24389.0,1.0,0.2307276111679079,-0.2307276111679079,dB,fcc,4.4653659325956365 +14,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,29791.0,1.0,0.19459510532611204,0.19459510532611204,dB,fcc,4.484402069906428 +15,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,35937.0,1.0,0.5798765774974195,0.5798765774974195,dB,fcc,4.501646084211644 +16,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,42875.0,1.0,0.17656706872445235,0.17656706872445235,dB,fcc,4.483595190407909 +17,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,50653.0,1.0,0.10296220319535647,0.10296220319535647,dB,fcc,4.480300862894665 +18,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,59319.0,1.0,0.0013478583305433062,-0.0013478583305433062,dB,fcc,4.47563226519908 +19,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,68921.0,1.0,0.1209833434399316,0.1209833434399316,dB,fcc,4.481107433733441 +20,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,79507.0,1.0,0.269776646653548,-0.269776646653548,dB,fcc,4.463618217807474 +21,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,91125.0,1.0,0.07298996072075073,-0.07298996072075073,dB,fcc,4.472425784930225 +22,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,103823.0,1.0,0.06512394500363165,0.06512394500363165,dB,fcc,4.478607338776141 +23,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,117649.0,1.0,0.22176089682314268,0.22176089682314268,dB,fcc,4.4856179272238 +24,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,132651.0,1.0,0.10043135823642092,0.10043135823642092,dB,fcc,4.480187590054343 +25,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,148877.0,1.0,0.1732237069191074,-0.1732237069191074,dB,fcc,4.467939630577749 +26,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,166375.0,1.0,0.08210343514127064,0.08210343514127064,dB,fcc,4.479367288558254 +27,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,185193.0,1.0,0.0068694930959335475,0.0068694930959335475,dB,fcc,4.476000048588066 +28,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,205379.0,1.0,0.13587240366877631,-0.13587240366877631,dB,fcc,4.469611360090038 +29,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,226981.0,1.0,0.1927991070706377,0.1927991070706377,dB,fcc,4.484321686545568 +30,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,250047.0,1.0,0.10827702178211306,-0.10827702178211306,dB,fcc,4.470846444552652 +31,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,274625.0,1.0,0.04240394555736719,-0.04240394555736719,dB,fcc,4.473794720944833 +32,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,300763.0,1.0,0.012731896992364287,0.012731896992364287,dB,fcc,4.476262431764924 +33,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,328509.0,1.0,0.11785272534676874,0.11785272534676874,dB,fcc,4.480967316891386 +34,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.47569259119452,0.000605465435881315,357911.0,1.0,0.04995556302125672,-0.04995556302125672,dB,fcc,4.473456733761488 +0,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,27.0,1.0,4.199049518660998,4.199049518660998,v0,fcc,11.12532639378308 +1,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,125.0,1.0,0.03959591729929842,-0.03959591729929842,v0,fcc,10.672766469672332 +2,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,343.0,1.0,0.19308131757317185,0.19308131757317185,v0,fcc,10.697609404366238 +3,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,729.0,1.0,0.0072401007305443925,-0.0072401007305443925,v0,fcc,10.676221098305966 +4,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,1331.0,1.0,0.026059505142710708,-0.026059505142710708,v0,fcc,10.674211751602817 +5,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,2197.0,1.0,0.009567197785352342,0.009567197785352342,v0,fcc,10.678015612580818 +6,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,3375.0,1.0,8.053481404614854e-05,8.053481404614854e-05,v0,fcc,10.677002722132864 +7,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,4913.0,1.0,0.0011995373758713454,-0.0011995373758713454,v0,fcc,10.676866048900367 +8,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,6859.0,1.0,0.005281386960952755,0.005281386960952755,v0,fcc,10.677558016810957 +9,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,9261.0,1.0,0.0011469928964646485,0.0011469928964646485,v0,fcc,10.677116587799652 +10,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,12167.0,1.0,0.0025151125337174647,0.0025151125337174647,v0,fcc,10.677262661852922 +11,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,15625.0,1.0,0.003483139991140837,-0.003483139991140837,v0,fcc,10.676622228783334 +12,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,19683.0,1.0,4.109925748715413e-05,4.109925748715413e-05,v0,fcc,10.676998511600804 +13,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,24389.0,1.0,0.0025324009623427478,0.0025324009623427478,v0,fcc,10.67726450773743 +14,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,29791.0,1.0,8.309920558435772e-06,8.309920558435772e-06,v0,fcc,10.676995010685227 +15,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,35937.0,1.0,4.326919951345414e-06,-4.326919951345414e-06,v0,fcc,10.67699366145051 +16,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,42875.0,1.0,0.000826010525310165,-0.000826010525310165,v0,fcc,10.676905930340252 +17,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,50653.0,1.0,7.769343804652289e-05,-7.769343804652289e-05,v0,fcc,10.676985828111683 +18,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,59319.0,1.0,0.0001764982171539037,-0.0001764982171539037,v0,fcc,10.676975278731225 +19,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,68921.0,1.0,0.0007056231809693372,-0.0007056231809693372,v0,fcc,10.676918784089931 +20,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,79507.0,1.0,0.0019526153247076824,0.0019526153247076824,v0,fcc,10.677202604058973 +21,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,91125.0,1.0,0.00010127821956145422,-0.00010127821956145422,v0,fcc,10.676983309965946 +22,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,103823.0,1.0,0.00039712793768327434,-0.00039712793768327434,v0,fcc,10.67695172210893 +23,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,117649.0,1.0,0.00033092071060115253,-0.00033092071060115253,v0,fcc,10.676958791050676 +24,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,132651.0,1.0,0.0013764141769183713,-0.0013764141769183713,v0,fcc,10.676847163774717 +25,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,148877.0,1.0,0.0007859513375532912,0.0007859513375532912,v0,fcc,10.677078039413622 +26,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,166375.0,1.0,0.0005021340584780733,-0.0005021340584780733,v0,fcc,10.676940510611583 +27,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,185193.0,1.0,7.347253203476759e-05,7.347253203476759e-05,v0,fcc,10.677001968093426 +28,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,205379.0,1.0,4.765853183080964e-05,4.765853183080964e-05,v0,fcc,10.676999211934142 +29,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,226981.0,1.0,0.000681920430461998,-0.000681920430461998,v0,fcc,10.676921314831212 +30,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,250047.0,1.0,0.0004068625339294053,0.0004068625339294053,v0,fcc,10.677037564124337 +31,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,274625.0,1.0,0.00011000895516072576,-0.00011000895516072576,v0,fcc,10.67698237778582 +32,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,300763.0,1.0,7.853446412993464e-05,-7.853446412993464e-05,v0,fcc,10.67698573831538 +33,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,328509.0,1.0,2.852044529827983e-05,-2.852044529827983e-05,v0,fcc,10.67699107830923 +34,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,10.676994123435499,1.94220415232401e-06,357911.0,1.0,3.422365572547396e-05,3.422365572547396e-05,v0,fcc,10.676997777493208 +0,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.703935851416,0.00795842281652585,4.0,1.0,1.9959573659590564,-1.9959573659590564,B,hcp,277.0612858199336 +1,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.703935851416,0.00795842281652585,16.0,1.0,1.2924513510099669,-1.2924513510099669,B,hcp,279.05012501314604 +2,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.703935851416,0.00795842281652585,36.0,1.0,0.6710330178204214,-0.6710330178204214,B,hcp,280.80689909917515 +3,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.703935851416,0.00795842281652585,72.0,1.0,0.1302623960841444,0.1302623960841444,B,hcp,283.07219277208026 +4,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.703935851416,0.00795842281652585,128.0,1.0,0.30977970121339465,-0.30977970121339465,B,hcp,281.828176443617 +5,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.703935851416,0.00795842281652585,162.0,1.0,0.057402361075969535,-0.057402361075969535,B,hcp,282.5416571173826 +6,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.703935851416,0.00795842281652585,243.0,1.0,0.09907406162390718,0.09907406162390718,B,hcp,282.9840221230346 +7,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.703935851416,0.00795842281652585,363.0,1.0,0.0706231522069688,-0.0706231522069688,B,hcp,282.5042814205046 +8,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.703935851416,0.00795842281652585,507.0,1.0,0.07872691244284936,-0.07872691244284936,B,hcp,282.48137177136573 +9,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.703935851416,0.00795842281652585,900.0,1.0,0.03755175960164592,0.03755175960164592,B,hcp,282.81009615379133 +10,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.703935851416,0.00795842281652585,1156.0,1.0,0.04594022996355685,-0.04594022996355685,B,hcp,282.5740610131698 +11,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.703935851416,0.00795842281652585,1624.0,1.0,0.01190373803539629,0.01190373803539629,B,hcp,282.7375881873556 +12,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.703935851416,0.00795842281652585,2425.0,1.0,0.018359074262988283,0.018359074262988283,B,hcp,282.7558376769434 +13,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.703935851416,0.00795842281652585,2909.0,1.0,0.0001853288544712396,-0.0001853288544712396,B,hcp,282.70341191945016 +14,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.703935851416,0.00795842281652585,4062.0,1.0,0.014195933642722572,-0.014195933642722572,B,hcp,282.6638033882772 +15,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.703935851416,0.00795842281652585,4738.0,1.0,0.02362900298953573,-0.02362900298953573,B,hcp,282.6371357299621 +16,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.703935851416,0.00795842281652585,6307.0,1.0,0.0007499969634254059,0.0007499969634254059,B,hcp,282.7060561223504 +17,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.703935851416,0.00795842281652585,9256.0,1.0,0.009049057310821085,-0.009049057310821085,B,hcp,282.6783538102409 +18,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.703935851416,0.00795842281652585,11637.0,1.0,0.017500682461197698,-0.017500682461197698,B,hcp,282.6544607332974 +19,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.703935851416,0.00795842281652585,23287.0,1.0,0.02383730600101918,-0.02383730600101918,B,hcp,282.6365468491502 +20,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.703935851416,0.00795842281652585,35113.0,1.0,0.02418800155478567,-0.02418800155478567,B,hcp,282.6355554190168 +21,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.703935851416,0.00795842281652585,43862.0,1.0,0.014417817045852906,-0.014417817045852906,B,hcp,282.6631761151636 +22,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.703935851416,0.00795842281652585,53955.0,1.0,0.0030464674920115662,-0.0030464674920115662,B,hcp,282.69532336791167 +23,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,282.703935851416,0.00795842281652585,69712.0,1.0,0.004089021245196257,-0.004089021245196257,B,hcp,282.69237602741805 +0,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-17.855626829604102,5.42500515701815e-06,4.0,1.0,0.9520686322036508,0.9520686322036508,E0,hcp,-18.025624651732105 +1,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-17.855626829604102,5.42500515701815e-06,16.0,1.0,0.0615007951951088,-0.0615007951951088,E0,hcp,-17.844645477116824 +2,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-17.855626829604102,5.42500515701815e-06,36.0,1.0,0.3695232052092114,-0.3695232052092114,E0,hcp,-17.789646145033153 +3,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-17.855626829604102,5.42500515701815e-06,72.0,1.0,0.02615020723843269,0.02615020723843269,E0,hcp,-17.860296113023765 +4,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-17.855626829604102,5.42500515701815e-06,128.0,1.0,0.056966709214326325,-0.056966709214326325,E0,hcp,-17.845455066589686 +5,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-17.855626829604102,5.42500515701815e-06,162.0,1.0,0.03626103659005032,-0.03626103659005032,E0,hcp,-17.849152194226036 +6,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-17.855626829604102,5.42500515701815e-06,243.0,1.0,0.05426998088171089,-0.05426998088171089,E0,hcp,-17.845936584337363 +7,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-17.855626829604102,5.42500515701815e-06,363.0,1.0,0.027655265714374155,-0.027655265714374155,E0,hcp,-17.850688808559404 +8,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-17.855626829604102,5.42500515701815e-06,507.0,1.0,0.025068465647145904,-0.025068465647145904,E0,hcp,-17.851150697926236 +9,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-17.855626829604102,5.42500515701815e-06,900.0,1.0,0.0019731510159124253,-0.0019731510159124253,E0,hcp,-17.855274511121916 +10,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-17.855626829604102,5.42500515701815e-06,1156.0,1.0,0.00921260606435272,-0.00921260606435272,E0,hcp,-17.85398186104397 +11,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-17.855626829604102,5.42500515701815e-06,1624.0,1.0,0.007663418740123334,0.007663418740123334,E0,hcp,-17.856995181056725 +12,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-17.855626829604102,5.42500515701815e-06,2425.0,1.0,0.003855368684101654,0.003855368684101654,E0,hcp,-17.856315229849237 +13,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-17.855626829604102,5.42500515701815e-06,2909.0,1.0,0.0017117865353890199,0.0017117865353890199,E0,hcp,-17.85593247981998 +14,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-17.855626829604102,5.42500515701815e-06,4062.0,1.0,1.650251100503813e-05,1.650251100503813e-05,E0,hcp,-17.855629776230884 +15,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-17.855626829604102,5.42500515701815e-06,4738.0,1.0,0.0006293919239131312,0.0006293919239131312,E0,hcp,-17.85573921147733 +16,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-17.855626829604102,5.42500515701815e-06,6307.0,1.0,0.0007226851959755147,0.0007226851959755147,E0,hcp,-17.855755869575848 +17,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-17.855626829604102,5.42500515701815e-06,9256.0,1.0,0.000294985244076527,-0.000294985244076527,E0,hcp,-17.855574158139714 +18,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-17.855626829604102,5.42500515701815e-06,11637.0,1.0,0.00047936921607540187,-0.00047936921607540187,E0,hcp,-17.855541235225747 +19,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-17.855626829604102,5.42500515701815e-06,23287.0,1.0,5.660018071056808e-05,5.660018071056808e-05,E0,hcp,-17.855636935921158 +20,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-17.855626829604102,5.42500515701815e-06,35113.0,1.0,0.00011814995048622043,-0.00011814995048622043,E0,hcp,-17.855605733189844 +21,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-17.855626829604102,5.42500515701815e-06,43862.0,1.0,6.856547897939237e-05,-6.856547897939237e-05,E0,hcp,-17.85561458680804 +22,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-17.855626829604102,5.42500515701815e-06,53955.0,1.0,3.1746608389573106e-05,3.1746608389573106e-05,E0,hcp,-17.855632498160027 +23,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,-17.855626829604102,5.42500515701815e-06,69712.0,1.0,1.3138643768839352e-05,-1.3138643768839352e-05,E0,hcp,-17.855624483616896 +0,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.46053742752064,0.0017693884790438105,4.0,1.0,3.368346081847867,-3.368346081847867,dB,hcp,4.3102910898513915 +1,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.46053742752064,0.0017693884790438105,16.0,1.0,1.7209365538987118,1.7209365538987118,dB,hcp,4.537300446611176 +2,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.46053742752064,0.0017693884790438105,36.0,1.0,0.09144133589363264,-0.09144133589363264,dB,hcp,4.45645865250888 +3,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.46053742752064,0.0017693884790438105,72.0,1.0,0.7834200936288073,0.7834200936288073,dB,hcp,4.49548217401167 +4,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.46053742752064,0.0017693884790438105,128.0,1.0,0.2899356993885694,-0.2899356993885694,dB,hcp,4.447604737133669 +5,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.46053742752064,0.0017693884790438105,162.0,1.0,0.1504005575521025,0.1504005575521025,dB,hcp,4.467246100681451 +6,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.46053742752064,0.0017693884790438105,243.0,1.0,0.0023536251763278827,-0.0023536251763278827,dB,hcp,4.460432443188745 +7,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.46053742752064,0.0017693884790438105,363.0,1.0,0.42563825236792463,-0.42563825236792463,dB,hcp,4.441551673967924 +8,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.46053742752064,0.0017693884790438105,507.0,1.0,1.7412665939128744,-1.7412665939128744,dB,hcp,4.382867579386241 +9,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.46053742752064,0.0017693884790438105,900.0,1.0,0.4297534935681434,-0.4297534935681434,dB,hcp,4.441368112093955 +10,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.46053742752064,0.0017693884790438105,1156.0,1.0,0.04968812065645725,-0.04968812065645725,dB,hcp,4.458321070301727 +11,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.46053742752064,0.0017693884790438105,1624.0,1.0,0.07649388073007052,0.07649388073007052,dB,hcp,4.463949465700368 +12,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.46053742752064,0.0017693884790438105,2425.0,1.0,0.1213705148358908,0.1213705148358908,dB,hcp,4.465951204760869 +13,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.46053742752064,0.0017693884790438105,2909.0,1.0,0.024815453356266663,-0.024815453356266663,dB,hcp,4.4594305249358746 +14,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.46053742752064,0.0017693884790438105,4062.0,1.0,0.08839839918250496,0.08839839918250496,dB,hcp,4.4644804712015045 +15,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.46053742752064,0.0017693884790438105,4738.0,1.0,0.3217812701331776,0.3217812701331776,dB,hcp,4.474890601509681 +16,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.46053742752064,0.0017693884790438105,6307.0,1.0,0.09525714468988387,-0.09525714468988387,dB,hcp,4.456288446929361 +17,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.46053742752064,0.0017693884790438105,9256.0,1.0,0.10838935368170773,-0.10838935368170773,dB,hcp,4.45570267983222 +18,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.46053742752064,0.0017693884790438105,11637.0,1.0,0.19943099631730435,-0.19943099631730435,dB,hcp,4.451641733287829 +19,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.46053742752064,0.0017693884790438105,23287.0,1.0,0.10702407174851836,-0.10702407174851836,dB,hcp,4.4557635787438405 +20,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.46053742752064,0.0017693884790438105,35113.0,1.0,0.21057882155161792,-0.21057882155161792,dB,hcp,4.451144480370898 +21,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.46053742752064,0.0017693884790438105,43862.0,1.0,0.2335827363113766,-0.2335827363113766,dB,hcp,4.450118382143244 +22,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.46053742752064,0.0017693884790438105,53955.0,1.0,0.11711195120673183,-0.11711195120673183,dB,hcp,4.455313605104964 +23,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,4.46053742752064,0.0017693884790438105,69712.0,1.0,0.005508942564282102,-0.005508942564282102,dB,hcp,4.460291699075699 +0,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,21.282766683125104,3.24816083581445e-05,4.0,1.0,4.437460187945431,-4.437460187945431,v0,hcp,20.338352384668113 +1,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,21.282766683125104,3.24816083581445e-05,16.0,1.0,0.07957875818083954,-0.07957875818083954,v0,hcp,21.265830121692147 +2,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,21.282766683125104,3.24816083581445e-05,36.0,1.0,0.23916722869724666,0.23916722869724666,v0,hcp,21.333668086391235 +3,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,21.282766683125104,3.24816083581445e-05,72.0,1.0,0.07218807771495282,0.07218807771495282,v0,hcp,21.29813030327821 +4,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,21.282766683125104,3.24816083581445e-05,128.0,1.0,0.008122830629498081,0.008122830629498081,v0,hcp,21.284495446216045 +5,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,21.282766683125104,3.24816083581445e-05,162.0,1.0,0.04293377401242781,0.04293377401242781,v0,hcp,21.291904178076425 +6,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,21.282766683125104,3.24816083581445e-05,243.0,1.0,0.09738164991796007,0.09738164991796007,v0,hcp,21.30349219246932 +7,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,21.282766683125104,3.24816083581445e-05,363.0,1.0,0.017331045977206482,0.017331045977206482,v0,hcp,21.286455209204174 +8,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,21.282766683125104,3.24816083581445e-05,507.0,1.0,0.028484790303366724,0.028484790303366724,v0,hcp,21.288829034585547 +9,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,21.282766683125104,3.24816083581445e-05,900.0,1.0,0.013389974299683931,0.013389974299683931,v0,hcp,21.28561644011424 +10,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,21.282766683125104,3.24816083581445e-05,1156.0,1.0,0.006186219426146769,0.006186219426146769,v0,hcp,21.284083281772077 +11,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,21.282766683125104,3.24816083581445e-05,1624.0,1.0,0.012878004597439666,-0.012878004597439666,v0,hcp,21.280025887453185 +12,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,21.282766683125104,3.24816083581445e-05,2425.0,1.0,0.0014495668120889085,-0.0014495668120889085,v0,hcp,21.282458175202567 +13,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,21.282766683125104,3.24816083581445e-05,2909.0,1.0,0.0018818969961516266,-0.0018818969961516266,v0,hcp,21.2823661633782 +14,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,21.282766683125104,3.24816083581445e-05,4062.0,1.0,0.001366181835575141,-0.001366181835575141,v0,hcp,21.282475921832567 +15,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,21.282766683125104,3.24816083581445e-05,4738.0,1.0,0.0010171718360543827,-0.0010171718360543827,v0,hcp,21.28255020081647 +16,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,21.282766683125104,3.24816083581445e-05,6307.0,1.0,0.0015962708553754145,0.0015962708553754145,v0,hcp,21.283106413726887 +17,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,21.282766683125104,3.24816083581445e-05,9256.0,1.0,0.0030743384857660266,0.0030743384857660266,v0,hcp,21.28342098741208 +18,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,21.282766683125104,3.24816083581445e-05,11637.0,1.0,0.002680963910774141,0.002680963910774141,v0,hcp,21.283337266419093 +19,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,21.282766683125104,3.24816083581445e-05,23287.0,1.0,0.0012459178505934575,0.0012459178505934575,v0,hcp,21.28303184891431 +20,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,21.282766683125104,3.24816083581445e-05,35113.0,1.0,0.0007609333948148938,0.0007609333948148938,v0,hcp,21.282928630804136 +21,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,21.282766683125104,3.24816083581445e-05,43862.0,1.0,0.001211324094790132,0.001211324094790132,v0,hcp,21.283024486405974 +22,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,21.282766683125104,3.24816083581445e-05,53955.0,1.0,0.00036721888808486833,0.00036721888808486833,v0,hcp,21.282844837464275 +23,TetraBloechl,allKp_without_spin,VASP,Mn,PBE,21.282766683125104,3.24816083581445e-05,69712.0,1.0,0.00022786035015062622,0.00022786035015062622,v0,hcp,21.28281517811179 +0,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,125.0,1.0,0.7597415035836931,-0.7597415035836931,B,fcc,246.5910893882043 +1,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,343.0,1.0,6.317301237075777,-6.317301237075777,B,fcc,232.78172683932183 +2,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,729.0,1.0,2.272573602891458,2.272573602891458,B,fcc,254.12575220350743 +3,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,1331.0,1.0,0.3670723202278889,-0.3670723202278889,B,fcc,247.5667894030968 +4,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,3375.0,1.0,0.7389965224301314,-0.7389965224301314,B,fcc,246.6426362864037 +5,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,4913.0,1.0,0.08866731300592373,0.08866731300592373,B,fcc,248.69920616963074 +6,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,6859.0,1.0,0.2715957444507156,0.2715957444507156,B,fcc,249.15374469939158 +7,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,9261.0,1.0,0.02446130249450757,0.02446130249450757,B,fcc,248.53966778957047 +8,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,12167.0,1.0,0.4017868850073565,-0.4017868850073565,B,fcc,247.48053103903862 +9,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,15625.0,1.0,0.06812658956975695,-0.06812658956975695,B,fcc,248.30960642622657 +10,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,19683.0,1.0,0.2060011499920075,0.2060011499920075,B,fcc,248.9907559813993 +11,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,24389.0,1.0,0.08544676084895463,-0.08544676084895463,B,fcc,248.2665694574718 +12,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,29791.0,1.0,0.058190580442901124,0.058190580442901124,B,fcc,248.6234779238808 +13,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,35937.0,1.0,0.2465532429688555,0.2465532429688555,B,fcc,249.0915193705283 +14,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,42875.0,1.0,0.07183359334227278,-0.07183359334227278,B,fcc,248.30039530452575 +15,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,50653.0,1.0,0.019850308989938847,-0.019850308989938847,B,fcc,248.42956279071166 +16,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,59319.0,1.0,0.05196000045092864,0.05196000045092864,B,fcc,248.6079962480869 +17,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,68921.0,1.0,0.00559311326581214,0.00559311326581214,B,fcc,248.49278432305013 +18,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,79507.0,1.0,0.058194076727220614,0.058194076727220614,B,fcc,248.6234866114091 +19,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,91125.0,1.0,0.1102469612470834,-0.1102469612470834,B,fcc,248.20494619564363 +20,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,103823.0,1.0,0.039693567358481834,0.039693567358481834,B,fcc,248.57751675171107 +21,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,117649.0,1.0,0.07554244184984403,0.07554244184984403,B,fcc,248.66659363591214 +22,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,132651.0,1.0,0.0063390500096316,0.0063390500096316,B,fcc,248.49463781836602 +23,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,148877.0,1.0,0.043836829182986495,-0.043836829182986495,B,fcc,248.3699613523977 +24,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,166375.0,1.0,0.013409868250774346,-0.013409868250774346,B,fcc,248.4455659261536 +25,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,185193.0,1.0,0.0024832170019168645,-0.0024832170019168645,B,fcc,248.47271634752133 +26,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,205379.0,1.0,0.02811889369772533,0.02811889369772533,B,fcc,248.54875613146928 +27,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,226981.0,1.0,0.056668819967703836,-0.056668819967703836,B,fcc,248.33807656456497 +28,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,250047.0,1.0,0.01058578163547633,0.01058578163547633,B,fcc,248.50519004982758 +29,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,274625.0,1.0,0.0129093757443899,0.0129093757443899,B,fcc,248.51096369059886 +30,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,300763.0,1.0,0.013609799983142786,-0.013609799983142786,B,fcc,248.445069138011 +31,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,328509.0,1.0,0.01519901282232129,0.01519901282232129,B,fcc,248.51665295531774 +32,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,248.47888661748,0.0265521247355859,357911.0,1.0,0.003393132493311671,-0.003393132493311671,B,fcc,248.47045539963918 +0,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,125.0,1.0,0.011648517354883993,-0.011648517354883993,E0,fcc,-10.518362081338774 +1,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,343.0,1.0,0.2183047452180902,0.2183047452180902,E0,fcc,-10.542552215906074 +2,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,729.0,1.0,0.14609348916394901,0.14609348916394901,E0,fcc,-10.534955889671435 +3,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,1331.0,1.0,0.017995624821898874,0.017995624821898874,E0,fcc,-10.52148052280103 +4,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,3375.0,1.0,0.00785920177103303,0.00785920177103303,E0,fcc,-10.520414212913153 +5,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,4913.0,1.0,0.016711665045366992,0.016711665045366992,E0,fcc,-10.52134545552942 +6,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,6859.0,1.0,0.01393529345504338,0.01393529345504338,E0,fcc,-10.521053392691837 +7,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,9261.0,1.0,0.008805869330046987,0.008805869330046987,E0,fcc,-10.520513798434953 +8,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,12167.0,1.0,0.006233914569455534,0.006233914569455534,E0,fcc,-10.520243239404547 +9,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,15625.0,1.0,0.0033468407307686416,0.0033468407307686416,E0,fcc,-10.519939531147132 +10,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,19683.0,1.0,0.005338273119263356,0.005338273119263356,E0,fcc,-10.520149021618893 +11,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,24389.0,1.0,0.003504299949388688,0.003504299949388688,E0,fcc,-10.519956095207345 +12,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,29791.0,1.0,0.0025541403727340236,0.0025541403727340236,E0,fcc,-10.519856142339693 +13,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,35937.0,1.0,0.003590847311168901,0.003590847311168901,E0,fcc,-10.519965199632756 +14,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,42875.0,1.0,0.0013675481000742294,0.0013675481000742294,E0,fcc,-10.519731317727807 +15,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,50653.0,1.0,0.0017269243965642993,0.0017269243965642993,E0,fcc,-10.519769122631619 +16,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,59319.0,1.0,0.0018016615979913066,0.0018016615979913066,E0,fcc,-10.519776984676886 +17,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,68921.0,1.0,0.0009321903239536928,0.0009321903239536928,E0,fcc,-10.519685519885796 +18,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,79507.0,1.0,0.0013800463741604153,0.0013800463741604153,E0,fcc,-10.519732632494682 +19,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,91125.0,1.0,0.0004861164700215751,0.0004861164700215751,E0,fcc,-10.519638594756609 +20,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,103823.0,1.0,0.000809160102582216,0.000809160102582216,E0,fcc,-10.519672577614061 +21,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,117649.0,1.0,0.0009818608682061287,0.0009818608682061287,E0,fcc,-10.51969074502214 +22,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,132651.0,1.0,0.00040477477490692617,0.00040477477490692617,E0,fcc,-10.51963003794585 +23,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,148877.0,1.0,0.0006003292814960925,0.0006003292814960925,E0,fcc,-10.5196506094732 +24,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,166375.0,1.0,0.0003985612057049107,0.0003985612057049107,E0,fcc,-10.519629384304006 +25,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,185193.0,1.0,0.0003651110710800696,0.0003651110710800696,E0,fcc,-10.519625865487841 +26,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,205379.0,1.0,0.0005025599597600933,0.0005025599597600933,E0,fcc,-10.519640324543893 +27,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,226981.0,1.0,0.0002103358037592104,0.0002103358037592104,E0,fcc,-10.519609583768231 +28,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,250047.0,1.0,0.0003427108383762904,0.0003427108383762904,E0,fcc,-10.519623509075767 +29,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,274625.0,1.0,0.00031707910906682117,0.00031707910906682117,E0,fcc,-10.519620812723588 +30,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,300763.0,1.0,0.00021715703564761785,0.00021715703564761785,E0,fcc,-10.519610301333683 +31,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,328509.0,1.0,0.0003098592125222075,0.0003098592125222075,E0,fcc,-10.519620053220255 +32,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.5195874573094,4.00218985818198e-06,357911.0,1.0,0.0002188315837352276,0.0002188315837352276,E0,fcc,-10.519610477489236 +0,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,125.0,1.0,3.269873160161638,3.269873160161638,dB,fcc,4.29618935369254 +1,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,343.0,1.0,40.23744597894744,40.23744597894744,dB,fcc,5.834098599786096 +2,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,729.0,1.0,6.26203996650834,6.26203996650834,dB,fcc,4.4206682049250015 +3,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,1331.0,1.0,5.507268766635844,5.507268766635844,dB,fcc,4.389268534390528 +4,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,3375.0,1.0,0.24905784294840885,-0.24905784294840885,dB,fcc,4.149796282322215 +5,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,4913.0,1.0,12.61810352430372,-12.61810352430372,dB,fcc,3.635224503104856 +6,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,6859.0,1.0,1.83246871357148,1.83246871357148,dB,fcc,4.236391065078265 +7,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,9261.0,1.0,2.7869592970100707,-2.7869592970100707,dB,fcc,4.044215585125555 +8,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,12167.0,1.0,1.5487004816850087,1.5487004816850087,dB,fcc,4.2245858597512855 +9,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,15625.0,1.0,4.070047178301314,-4.070047178301314,dB,fcc,3.990837108646687 +10,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,19683.0,1.0,5.845680643424161,5.845680643424161,dB,fcc,4.403347001398677 +11,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,24389.0,1.0,2.348077293813448,-2.348077293813448,dB,fcc,4.062473767613455 +12,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,29791.0,1.0,0.09377591849950047,-0.09377591849950047,dB,fcc,4.1562562549185165 +13,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,35937.0,1.0,0.034128309824982994,0.034128309824982994,dB,fcc,4.161577272241427 +14,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,42875.0,1.0,2.173819264431482,-2.173819264431482,dB,fcc,4.069723176058696 +15,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,50653.0,1.0,0.5730231372357165,-0.5730231372357165,dB,fcc,4.136318815896702 +16,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,59319.0,1.0,1.6036722106721784,-1.6036722106721784,dB,fcc,4.093442191367266 +17,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,68921.0,1.0,1.0041608680656124,-1.0041608680656124,dB,fcc,4.118382807335 +18,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,79507.0,1.0,2.1406301538807075,2.1406301538807075,dB,fcc,4.249211066290252 +19,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,91125.0,1.0,1.6466355741475318,-1.6466355741475318,dB,fcc,4.091654847787639 +20,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,103823.0,1.0,0.6361931239932692,-0.6361931239932692,dB,fcc,4.133690844966983 +21,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,117649.0,1.0,0.2802639095205248,0.2802639095205248,dB,fcc,4.171816900805091 +22,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,132651.0,1.0,0.9916188813343648,0.9916188813343648,dB,fcc,4.201410387880098 +23,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,148877.0,1.0,0.2354456359531517,0.2354456359531517,dB,fcc,4.169952390044509 +24,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,166375.0,1.0,1.0135845313363916,-1.0135845313363916,dB,fcc,4.117990768102475 +25,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,185193.0,1.0,0.17833921753734328,-0.17833921753734328,dB,fcc,4.152738288507577 +26,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,205379.0,1.0,0.4806502225843835,0.4806502225843835,dB,fcc,4.1801532869985305 +27,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,226981.0,1.0,0.4597424572867601,-0.4597424572867601,dB,fcc,4.141031470577908 +28,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,250047.0,1.0,0.270399702156324,0.270399702156324,dB,fcc,4.171406534244507 +29,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,274625.0,1.0,0.4199743390462704,-0.4199743390462704,dB,fcc,4.142685886923865 +30,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,300763.0,1.0,0.16998385860373513,0.16998385860373513,dB,fcc,4.167229077017038 +31,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,328509.0,1.0,0.3998372388362055,0.3998372388362055,dB,fcc,4.176791339609667 +32,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.16015748080717,0.00819607279068741,357911.0,1.0,0.3789750721548577,-0.3789750721548577,dB,fcc,4.144391520992524 +0,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,125.0,1.0,0.4983863967357282,-0.4983863967357282,v0,fcc,15.829098492735875 +1,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,343.0,1.0,0.3610651499931845,-0.3610651499931845,v0,fcc,15.850944083587295 +2,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,729.0,1.0,0.22875994950327305,-0.22875994950327305,v0,fcc,15.871991702553618 +3,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,1331.0,1.0,0.0839313046173153,-0.0839313046173153,v0,fcc,15.895031599108565 +4,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,3375.0,1.0,0.018776021301236075,0.018776021301236075,v0,fcc,15.911370674617155 +5,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,4913.0,1.0,0.024410466616156718,0.024410466616156718,v0,fcc,15.912267023797956 +6,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,6859.0,1.0,0.0214629990331733,-0.0214629990331733,v0,fcc,15.904969296859965 +7,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,9261.0,1.0,0.0028548052180249997,-0.0028548052180249997,v0,fcc,15.907929559734153 +8,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,12167.0,1.0,0.002284096338596689,0.002284096338596689,v0,fcc,15.908747075912421 +9,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,15625.0,1.0,0.006936080163460825,0.006936080163460825,v0,fcc,15.909487131349552 +10,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,19683.0,1.0,0.0243901987207729,-0.0243901987207729,v0,fcc,15.904503626701613 +11,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,24389.0,1.0,0.00977671998511174,0.00977671998511174,v0,fcc,15.909939031232287 +12,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,29791.0,1.0,0.008697698938655383,-0.008697698938655383,v0,fcc,15.907000049781127 +13,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,35937.0,1.0,0.005372197030913436,-0.005372197030913436,v0,fcc,15.907529083385 +14,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,42875.0,1.0,0.005845702374797228,0.005845702374797228,v0,fcc,15.909313669867007 +15,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,50653.0,1.0,0.004886037200291337,-0.004886037200291337,v0,fcc,15.907606423556313 +16,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,59319.0,1.0,0.00038584959131210953,0.00038584959131210953,v0,fcc,15.908445095536043 +17,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,68921.0,1.0,0.00010017393608671136,-0.00010017393608671136,v0,fcc,15.908367777048365 +18,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,79507.0,1.0,0.007414198269537208,-0.007414198269537208,v0,fcc,15.907204233992534 +19,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,91125.0,1.0,0.003106250242605371,0.003106250242605371,v0,fcc,15.908877867310185 +20,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,103823.0,1.0,0.0018254356499960336,-0.0018254356499960336,v0,fcc,15.908093315794867 +21,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,117649.0,1.0,0.002129528331917584,-0.002129528331917584,v0,fcc,15.90804493956418 +22,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,132651.0,1.0,0.003372493287806005,-0.003372493287806005,v0,fcc,15.90784720392958 +23,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,148877.0,1.0,0.002652592885179509,-0.002652592885179509,v0,fcc,15.907961728447981 +24,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,166375.0,1.0,0.0007613131767973697,0.0007613131767973697,v0,fcc,15.908504825723925 +25,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,185193.0,1.0,0.0020261027324825964,-0.0020261027324825964,v0,fcc,15.908061392905395 +26,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,205379.0,1.0,0.0015671172926706206,-0.0015671172926706206,v0,fcc,15.908134410070348 +27,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,226981.0,1.0,0.0006475255339085745,0.0006475255339085745,v0,fcc,15.908486723949075 +28,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,250047.0,1.0,0.0024620067288358377,-0.0024620067288358377,v0,fcc,15.907992047625036 +29,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,274625.0,1.0,0.0008683149888406397,0.0008683149888406397,v0,fcc,15.908521847982767 +30,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,300763.0,1.0,0.0015623155805037426,-0.0015623155805037426,v0,fcc,15.908135173945146 +31,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,328509.0,1.0,0.001749925352902975,-0.001749925352902975,v0,fcc,15.908105328262668 +32,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.9083837131025,9.89345488675125e-05,357911.0,1.0,0.0008821088592386234,0.0008821088592386234,v0,fcc,15.908524042364595 +0,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,247.41540824082298,0.0118090728570522,4.0,1.0,2.72337953658576,2.72337953658576,B,hcp,254.15346883921367 +1,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,247.41540824082298,0.0118090728570522,16.0,1.0,1.2423931902367076,1.2423931902367076,B,hcp,250.48928042440326 +2,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,247.41540824082298,0.0118090728570522,36.0,1.0,1.359269204077154,-1.359269204077154,B,hcp,244.05236679046368 +3,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,247.41540824082298,0.0118090728570522,72.0,1.0,1.0889988046491557,-1.0889988046491557,B,hcp,244.72105740256256 +4,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,247.41540824082298,0.0118090728570522,128.0,1.0,0.2160757925416964,-0.2160757925416964,B,hcp,246.88080343659638 +5,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,247.41540824082298,0.0118090728570522,162.0,1.0,0.16877835474327818,-0.16877835474327818,B,hcp,246.99782458541281 +6,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,247.41540824082298,0.0118090728570522,243.0,1.0,0.275890923578424,-0.275890923578424,B,hcp,246.73281158595202 +7,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,247.41540824082298,0.0118090728570522,363.0,1.0,0.20312705950881227,0.20312705950881227,B,hcp,247.9179758843543 +8,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,247.41540824082298,0.0118090728570522,507.0,1.0,0.05323058249780447,0.05323058249780447,B,hcp,247.5471089038189 +9,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,247.41540824082298,0.0118090728570522,1156.0,1.0,0.30203245342089,-0.30203245342089,B,hcp,246.66813341317192 +10,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,247.41540824082298,0.0118090728570522,1300.0,1.0,0.13238931300964152,-0.13238931300964152,B,hcp,247.08785668157296 +11,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,247.41540824082298,0.0118090728570522,1624.0,1.0,0.048605160268239016,0.048605160268239016,B,hcp,247.53566489652675 +12,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,247.41540824082298,0.0118090728570522,2425.0,1.0,0.10181688163039318,-0.10181688163039318,B,hcp,247.1634975874791 +13,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,247.41540824082298,0.0118090728570522,2909.0,1.0,0.0411808215543497,-0.0411808215543497,B,hcp,247.31352054305736 +14,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,247.41540824082298,0.0118090728570522,4062.0,1.0,0.04572664797914285,-0.04572664797914285,B,hcp,247.30227346805054 +15,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,247.41540824082298,0.0118090728570522,4738.0,1.0,0.11288629534751445,-0.11288629534751445,B,hcp,247.13611015234096 +16,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,247.41540824082298,0.0118090728570522,6307.0,1.0,0.0661307592323769,-0.0661307592323769,B,hcp,247.25179055289544 +17,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,247.41540824082298,0.0118090728570522,7207.0,1.0,0.060595688641238876,-0.060595688641238876,B,hcp,247.26548517039487 +18,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,247.41540824082298,0.0118090728570522,9256.0,1.0,0.02173659554559398,-0.02173659554559398,B,hcp,247.3616285542162 +19,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,247.41540824082298,0.0118090728570522,11637.0,1.0,0.010347497352372123,0.010347497352372123,B,hcp,247.4410095436401 +20,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,247.41540824082298,0.0118090728570522,14449.0,1.0,0.012959943854932644,-0.012959943854932644,B,hcp,247.38334334282646 +21,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,247.41540824082298,0.0118090728570522,17650.0,1.0,0.048235995419657424,0.048235995419657424,B,hcp,247.53475152580955 +22,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,247.41540824082298,0.0118090728570522,23287.0,1.0,0.05979777843423002,0.05979777843423002,B,hcp,247.56335715845498 +23,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,247.41540824082298,0.0118090728570522,27612.0,1.0,0.032280939437569524,0.032280939437569524,B,hcp,247.4952762589164 +24,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,247.41540824082298,0.0118090728570522,35113.0,1.0,0.020272314944912787,-0.020272314944912787,B,hcp,247.36525141004216 +25,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,247.41540824082298,0.0118090728570522,43862.0,1.0,0.01244488179797182,0.01244488179797182,B,hcp,247.44619879592847 +26,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,247.41540824082298,0.0118090728570522,53955.0,1.0,0.010402776034447107,-0.010402776034447107,B,hcp,247.38967017002895 +27,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,247.41540824082298,0.0118090728570522,69712.0,1.0,0.0026422201798880127,-0.0026422201798880127,B,hcp,247.4088709809783 +28,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,247.41540824082298,0.0118090728570522,83317.0,1.0,0.006103722550091693,0.006103722550091693,B,hcp,247.43050979088812 +0,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-21.010753720036398,4.3683763475527e-06,4.0,1.0,16.35378722248194,16.35378722248194,E0,hcp,-24.446807677250856 +1,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-21.010753720036398,4.3683763475527e-06,16.0,1.0,0.4449117663577797,-0.4449117663577797,E0,hcp,-20.9172744045355 +2,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-21.010753720036398,4.3683763475527e-06,36.0,1.0,0.058988595655040936,0.058988595655040936,E0,hcp,-21.023147668592387 +3,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-21.010753720036398,4.3683763475527e-06,72.0,1.0,0.11539841970014547,-0.11539841970014547,E0,hcp,-20.986507642276386 +4,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-21.010753720036398,4.3683763475527e-06,128.0,1.0,0.12406811918402552,0.12406811918402552,E0,hcp,-21.036821367003235 +5,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-21.010753720036398,4.3683763475527e-06,162.0,1.0,0.0636303499564552,0.0636303499564552,E0,hcp,-21.024122936156946 +6,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-21.010753720036398,4.3683763475527e-06,243.0,1.0,0.01298423054029944,0.01298423054029944,E0,hcp,-21.013481804737662 +7,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-21.010753720036398,4.3683763475527e-06,363.0,1.0,0.0046561267245757544,0.0046561267245757544,E0,hcp,-21.01173200735539 +8,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-21.010753720036398,4.3683763475527e-06,507.0,1.0,0.007339702903332615,-0.007339702903332615,E0,hcp,-21.009211593135603 +9,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-21.010753720036398,4.3683763475527e-06,1156.0,1.0,0.0013534350467898206,-0.0013534350467898206,E0,hcp,-21.010469353131963 +10,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-21.010753720036398,4.3683763475527e-06,1300.0,1.0,0.003877656241970628,-0.003877656241970628,E0,hcp,-21.00993899523329 +11,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-21.010753720036398,4.3683763475527e-06,1624.0,1.0,0.0006540129028089787,0.0006540129028089787,E0,hcp,-21.010891133076704 +12,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-21.010753720036398,4.3683763475527e-06,2425.0,1.0,0.0019452696392371844,-0.0019452696392371844,E0,hcp,-21.010345004223307 +13,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-21.010753720036398,4.3683763475527e-06,2909.0,1.0,0.001032153110063285,-0.001032153110063285,E0,hcp,-21.010536856888425 +14,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-21.010753720036398,4.3683763475527e-06,4062.0,1.0,0.0007343670272556501,-0.0007343670272556501,E0,hcp,-21.010599423988896 +15,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-21.010753720036398,4.3683763475527e-06,4738.0,1.0,0.00026832121453978396,-0.00026832121453978396,E0,hcp,-21.010697343726832 +16,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-21.010753720036398,4.3683763475527e-06,6307.0,1.0,0.00042435821784726915,-0.00042435821784726915,E0,hcp,-21.010664559176355 +17,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-21.010753720036398,4.3683763475527e-06,7207.0,1.0,0.0003473227950081877,-0.0003473227950081877,E0,hcp,-21.010680744899325 +18,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-21.010753720036398,4.3683763475527e-06,9256.0,1.0,0.00016918038585990086,-0.00016918038585990086,E0,hcp,-21.010718173962182 +19,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-21.010753720036398,4.3683763475527e-06,11637.0,1.0,0.00017855392185003058,0.00017855392185003058,E0,hcp,-21.01079123556117 +20,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-21.010753720036398,4.3683763475527e-06,14449.0,1.0,3.784540354849861e-05,-3.784540354849861e-05,E0,hcp,-21.010745768431864 +21,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-21.010753720036398,4.3683763475527e-06,17650.0,1.0,0.00022143694769759893,0.00022143694769759893,E0,hcp,-21.010800245608124 +22,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-21.010753720036398,4.3683763475527e-06,23287.0,1.0,0.00024472877883809123,0.00024472877883809123,E0,hcp,-21.010805139397398 +23,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-21.010753720036398,4.3683763475527e-06,27612.0,1.0,0.00015333447118395384,0.00015333447118395384,E0,hcp,-21.010785936764506 +24,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-21.010753720036398,4.3683763475527e-06,35113.0,1.0,3.2884796956411995e-05,3.2884796956411995e-05,E0,hcp,-21.010760629380094 +25,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-21.010753720036398,4.3683763475527e-06,43862.0,1.0,3.057053739814527e-05,3.057053739814527e-05,E0,hcp,-21.010760143136718 +26,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-21.010753720036398,4.3683763475527e-06,53955.0,1.0,5.649973414071923e-05,-5.649973414071923e-05,E0,hcp,-21.010741849016405 +27,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-21.010753720036398,4.3683763475527e-06,69712.0,1.0,2.6048292385386986e-06,-2.6048292385386986e-06,E0,hcp,-21.010753172742145 +28,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-21.010753720036398,4.3683763475527e-06,83317.0,1.0,2.8889929362368188e-05,2.8889929362368188e-05,E0,hcp,-21.010759790028306 +0,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.1944793547931,0.00375561947671895,4.0,1.0,5.229811790567633,5.229811790567633,dB,hcp,4.413842730642995 +1,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.1944793547931,0.00375561947671895,16.0,1.0,1.914511535731952,1.914511535731952,dB,hcp,4.274783145904509 +2,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.1944793547931,0.00375561947671895,36.0,1.0,0.7150466854882118,-0.7150466854882118,dB,hcp,4.164486869193165 +3,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.1944793547931,0.00375561947671895,72.0,1.0,3.0995815896256333,-3.0995815896256333,dB,hcp,4.064468044931285 +4,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.1944793547931,0.00375561947671895,128.0,1.0,0.6709605270746497,0.6709605270746497,dB,hcp,4.222622655580057 +5,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.1944793547931,0.00375561947671895,162.0,1.0,0.8085436866956607,0.8085436866956607,dB,hcp,4.228393552806033 +6,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.1944793547931,0.00375561947671895,243.0,1.0,3.1847739434441142,-3.1847739434441142,dB,hcp,4.060894669238507 +7,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.1944793547931,0.00375561947671895,363.0,1.0,1.3855207485264314,-1.3855207485264314,dB,hcp,4.136363973039784 +8,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.1944793547931,0.00375561947671895,507.0,1.0,7.940597147356493,7.940597147356493,dB,hcp,4.527546062786258 +9,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.1944793547931,0.00375561947671895,1156.0,1.0,0.44002533010473105,-0.44002533010473105,dB,hcp,4.176022583165997 +10,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.1944793547931,0.00375561947671895,1300.0,1.0,0.5767658368853822,0.5767658368853822,dB,hcp,4.218671678746757 +11,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.1944793547931,0.00375561947671895,1624.0,1.0,0.3141282012330493,0.3141282012330493,dB,hcp,4.207655397341403 +12,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.1944793547931,0.00375561947671895,2425.0,1.0,0.1939158651634684,-0.1939158651634684,dB,hcp,4.18634559386315 +13,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.1944793547931,0.00375561947671895,2909.0,1.0,0.9546689510152128,-0.9546689510152128,dB,hcp,4.154435962736147 +14,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.1944793547931,0.00375561947671895,4062.0,1.0,0.4284059005940028,-0.4284059005940028,dB,hcp,4.176509957737969 +15,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.1944793547931,0.00375561947671895,4738.0,1.0,0.8714263036085421,-0.8714263036085421,dB,hcp,4.157927558396003 +16,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.1944793547931,0.00375561947671895,6307.0,1.0,0.014058865669667249,-0.014058865669667249,dB,hcp,4.193889658575068 +17,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.1944793547931,0.00375561947671895,7207.0,1.0,0.2283303252748402,-0.2283303252748402,dB,hcp,4.184902086438715 +18,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.1944793547931,0.00375561947671895,9256.0,1.0,0.0370386077452712,0.0370386077452712,dB,hcp,4.196032931548278 +19,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.1944793547931,0.00375561947671895,11637.0,1.0,2.1087208513002,-2.1087208513002,dB,hcp,4.106029494035096 +20,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.1944793547931,0.00375561947671895,14449.0,1.0,1.1141738918102662,-1.1141738918102662,dB,hcp,4.147745560924624 +21,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.1944793547931,0.00375561947671895,17650.0,1.0,0.6439517384787201,-0.6439517384787201,dB,hcp,4.167468932067778 +22,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.1944793547931,0.00375561947671895,23287.0,1.0,0.5210346899599905,0.5210346899599905,dB,hcp,4.216334047294782 +23,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.1944793547931,0.00375561947671895,27612.0,1.0,0.29714015087469964,-0.29714015087469964,dB,hcp,4.18201587250986 +24,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.1944793547931,0.00375561947671895,35113.0,1.0,0.12968410318258436,0.12968410318258436,dB,hcp,4.199918927727542 +25,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.1944793547931,0.00375561947671895,43862.0,1.0,0.2295131013496705,-0.2295131013496705,dB,hcp,4.184852475140443 +26,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.1944793547931,0.00375561947671895,53955.0,1.0,0.1851313773111052,-0.1851313773111052,dB,hcp,4.186714057392542 +27,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.1944793547931,0.00375561947671895,69712.0,1.0,0.2048811625171052,0.2048811625171052,dB,hcp,4.20307305285674 +28,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.1944793547931,0.00375561947671895,83317.0,1.0,0.17740801689773322,-0.17740801689773322,dB,hcp,4.187038012150577 +0,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,31.982050162655696,0.000154706550498894,4.0,1.0,9.366002599302565,-9.366002599302565,v0,hcp,28.986610513111113 +1,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,31.982050162655696,0.000154706550498894,16.0,1.0,0.6297790222117411,0.6297790222117411,v0,hcp,32.18346640545333 +2,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,31.982050162655696,0.000154706550498894,36.0,1.0,0.16797224423507934,-0.16797224423507934,v0,hcp,31.92832919524509 +3,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,31.982050162655696,0.000154706550498894,72.0,1.0,0.12135757170016075,-0.12135757170016075,v0,hcp,31.94323752319837 +4,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,31.982050162655696,0.000154706550498894,128.0,1.0,0.14089671098430676,-0.14089671098430676,v0,hcp,31.936988505871163 +5,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,31.982050162655696,0.000154706550498894,162.0,1.0,0.202462517247251,-0.202462517247251,v0,hcp,31.91729849882911 +6,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,31.982050162655696,0.000154706550498894,243.0,1.0,0.07345796327074293,-0.07345796327074293,v0,hcp,31.958556799993982 +7,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,31.982050162655696,0.000154706550498894,363.0,1.0,0.007334494209680371,-0.007334494209680371,v0,hcp,31.979704441038376 +8,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,31.982050162655696,0.000154706550498894,507.0,1.0,0.04067563823734968,-0.04067563823734968,v0,hcp,31.969041259630647 +9,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,31.982050162655696,0.000154706550498894,1156.0,1.0,0.0001290004899069908,0.0001290004899069908,v0,hcp,31.982091419657092 +10,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,31.982050162655696,0.000154706550498894,1300.0,1.0,0.001625573957387636,-0.001625573957387636,v0,hcp,31.98153027077721 +11,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,31.982050162655696,0.000154706550498894,1624.0,1.0,0.018247157748975083,-0.018247157748975083,v0,hcp,31.976214347511156 +12,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,31.982050162655696,0.000154706550498894,2425.0,1.0,0.01832162224790564,0.01832162224790564,v0,hcp,31.987909793073634 +13,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,31.982050162655696,0.000154706550498894,2909.0,1.0,0.007505681602477936,0.007505681602477936,v0,hcp,31.984450633510853 +14,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,31.982050162655696,0.000154706550498894,4062.0,1.0,0.00198270587240834,0.00198270587240834,v0,hcp,31.982684272642388 +15,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,31.982050162655696,0.000154706550498894,4738.0,1.0,0.002240868561926501,0.002240868561926501,v0,hcp,31.98276683836325 +16,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,31.982050162655696,0.000154706550498894,6307.0,1.0,0.002229504491234009,0.002229504491234009,v0,hcp,31.98276320390046 +17,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,31.982050162655696,0.000154706550498894,7207.0,1.0,0.0006572241182593761,0.0006572241182593761,v0,hcp,31.98226035640288 +18,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,31.982050162655696,0.000154706550498894,9256.0,1.0,0.0025521545128191878,0.0025521545128191878,v0,hcp,31.98286639399221 +19,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,31.982050162655696,0.000154706550498894,11637.0,1.0,0.012119718737205364,0.012119718737205364,v0,hcp,31.985926297181802 +20,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,31.982050162655696,0.000154706550498894,14449.0,1.0,0.004156180274095657,0.004156180274095657,v0,hcp,31.98337939431581 +21,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,31.982050162655696,0.000154706550498894,17650.0,1.0,0.0029356775842636395,0.0029356775842636395,v0,hcp,31.982989052533306 +22,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,31.982050162655696,0.000154706550498894,23287.0,1.0,0.0002126575683867923,0.0002126575683867923,v0,hcp,31.982118174905892 +23,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,31.982050162655696,0.000154706550498894,27612.0,1.0,0.003081612395668459,0.003081612395668459,v0,hcp,31.983035725477897 +24,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,31.982050162655696,0.000154706550498894,35113.0,1.0,0.001466619994409047,-0.001466619994409047,v0,hcp,31.98158110751339 +25,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,31.982050162655696,0.000154706550498894,43862.0,1.0,0.00032528636806587654,0.00032528636806587654,v0,hcp,31.982154195905103 +26,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,31.982050162655696,0.000154706550498894,53955.0,1.0,0.001720022555000799,0.001720022555000799,v0,hcp,31.982600261132045 +27,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,31.982050162655696,0.000154706550498894,69712.0,1.0,0.0009521411349667408,-0.0009521411349667408,v0,hcp,31.981745648400288 +28,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,31.982050162655696,0.000154706550498894,83317.0,1.0,0.0009807461888738454,0.0009807461888738454,v0,hcp,31.98236382539379 +0,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,27.0,1.0,109.31934527479271,-109.31934527479271,B,fcc,-15.51826302370627 +1,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,125.0,1.0,9.167499089684856,9.167499089684856,B,fcc,181.78207959481614 +2,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,343.0,1.0,1.7738491084014545,1.7738491084014545,B,fcc,169.47042016686038 +3,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,729.0,1.0,0.6263495928089986,0.6263495928089986,B,fcc,167.55964223370398 +4,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,1331.0,1.0,3.3681660277839365,-3.3681660277839365,B,fcc,160.90810800840475 +5,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,2197.0,1.0,1.5030280827909812,1.5030280827909812,B,fcc,169.01945802479437 +6,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,3375.0,1.0,0.31897680048669746,-0.31897680048669746,B,fcc,165.98551624289067 +7,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,4913.0,1.0,0.8942021304652485,-0.8942021304652485,B,fcc,165.02767020271338 +8,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,6859.0,1.0,0.22508756595987411,-0.22508756595987411,B,fcc,166.14185746574702 +9,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,9261.0,1.0,0.29570983596509115,-0.29570983596509115,B,fcc,166.02425961643928 +10,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,12167.0,1.0,0.03453345042974365,-0.03453345042974365,B,fcc,166.45916182542612 +11,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,15625.0,1.0,0.16743301585636786,0.16743301585636786,B,fcc,166.7954696510707 +12,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,19683.0,1.0,0.025132925172627368,-0.025132925172627368,B,fcc,166.47481526664967 +13,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,24389.0,1.0,0.14571111797655456,0.14571111797655456,B,fcc,166.75929907097805 +14,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,29791.0,1.0,0.08836395368023749,-0.08836395368023749,B,fcc,166.36952506624314 +15,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,35937.0,1.0,0.01906455651992661,0.01906455651992661,B,fcc,166.54841143952092 +16,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,42875.0,1.0,0.01806125885515913,0.01806125885515913,B,fcc,166.54674078170174 +17,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,50653.0,1.0,0.06136355500252162,-0.06136355500252162,B,fcc,166.4144852298674 +18,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,59319.0,1.0,0.09162892253183837,0.09162892253183837,B,fcc,166.66924320234517 +19,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,68921.0,1.0,0.08096432719013849,-0.08096432719013849,B,fcc,166.3818466775543 +20,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,79507.0,1.0,0.039893819065831886,0.039893819065831886,B,fcc,166.58309563301805 +21,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,91125.0,1.0,0.0018101403815230504,0.0018101403815230504,B,fcc,166.5196799610682 +22,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,103823.0,1.0,0.011469885088711001,-0.011469885088711001,B,fcc,166.497566505441 +23,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,117649.0,1.0,0.0565424783135516,0.0565424783135516,B,fcc,166.6108184252937 +24,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,132651.0,1.0,0.026495220446331645,-0.026495220446331645,B,fcc,166.47254681798188 +25,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,148877.0,1.0,0.019396500014897792,-0.019396500014897792,B,fcc,166.484367370557 +26,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,166375.0,1.0,0.035555019203723136,0.035555019203723136,B,fcc,166.57587080815296 +27,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,185193.0,1.0,0.07031479228174109,-0.07031479228174109,B,fcc,166.39957992800439 +28,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,205379.0,1.0,0.03819593738994115,0.03819593738994115,B,fcc,166.58026837706254 +29,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,226981.0,1.0,0.011668704991775894,0.011668704991775894,B,fcc,166.53609611415052 +30,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,250047.0,1.0,0.0211223614962964,-0.0211223614962964,B,fcc,166.4814935235623 +31,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,274625.0,1.0,0.01841970243463888,0.01841970243463888,B,fcc,166.54733764999898 +32,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,300763.0,1.0,0.018041984368851932,-0.018041984368851932,B,fcc,166.48662286484824 +33,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,328509.0,1.0,0.0107392012326588,0.0107392012326588,B,fcc,166.5345483354826 +34,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,166.51666577565902,0.0032240041170116,357911.0,1.0,0.0012120752923085517,-0.0012120752923085517,B,fcc,166.5146474682956 +0,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,27.0,1.0,11.425249247751134,-11.425249247751134,E0,fcc,-8.654859500109916 +1,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,125.0,1.0,0.8351947918429223,0.8351947918429223,E0,fcc,-9.852858023057523 +2,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,343.0,1.0,0.2427779335631867,0.2427779335631867,E0,fcc,-9.794971496362695 +3,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,729.0,1.0,0.06360481894729655,0.06360481894729655,E0,fcc,-9.777464045085354 +4,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,1331.0,1.0,0.014920587297270329,0.014920587297270329,E0,fcc,-9.772706987557976 +5,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,2197.0,1.0,0.02520688935062972,0.02520688935062972,E0,fcc,-9.773712087750654 +6,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,3375.0,1.0,0.0044530166639955866,-0.0044530166639955866,E0,fcc,-9.77081394446306 +7,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,4913.0,1.0,0.0052634936009044175,0.0052634936009044175,E0,fcc,-9.771763368880965 +8,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,6859.0,1.0,0.00047057184794800546,0.00047057184794800546,E0,fcc,-9.77129504055924 +9,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,9261.0,1.0,0.0009218459311688893,-0.0009218459311688893,E0,fcc,-9.771158983950091 +10,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,12167.0,1.0,0.001192745619334157,0.001192745619334157,E0,fcc,-9.771365605957088 +11,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,15625.0,1.0,0.00037590046640381865,0.00037590046640381865,E0,fcc,-9.77128578998276 +12,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,19683.0,1.0,0.0008500550326762464,0.0008500550326762464,E0,fcc,-9.77133212080636 +13,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,24389.0,1.0,0.00034251063927944614,0.00034251063927944614,E0,fcc,-9.771282527379592 +14,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,29791.0,1.0,0.0005242351961911738,-0.0005242351961911738,E0,fcc,-9.771197835485294 +15,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,35937.0,1.0,0.0006799669681856532,0.0006799669681856532,E0,fcc,-9.77131550107796 +16,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,42875.0,1.0,0.0001289989577920481,0.0001289989577920481,E0,fcc,-9.771261664621424 +17,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,50653.0,1.0,0.00010670759295118997,-0.00010670759295118997,E0,fcc,-9.771238633147298 +18,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,59319.0,1.0,0.00044275814663317177,0.00044275814663317177,E0,fcc,-9.771292322813213 +19,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,68921.0,1.0,0.00023468153652841283,-0.00023468153652841283,E0,fcc,-9.771226128494542 +20,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,79507.0,1.0,0.00027643808152497996,0.00027643808152497996,E0,fcc,-9.771276071265415 +21,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,91125.0,1.0,4.175756020834548e-05,-4.175756020834548e-05,E0,fcc,-9.771244979576764 +22,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,103823.0,1.0,4.960489625107202e-05,-4.960489625107202e-05,E0,fcc,-9.771244212794015 +23,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,117649.0,1.0,0.00023916979038162998,0.00023916979038162998,E0,fcc,-9.771272429687869 +24,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,132651.0,1.0,2.009263960878643e-06,-2.009263960878643e-06,E0,fcc,-9.77124886348179 +25,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,148877.0,1.0,1.4222367366839518e-05,-1.4222367366839518e-05,E0,fcc,-9.771247670109037 +26,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,166375.0,1.0,7.366295751974643e-05,7.366295751974643e-05,E0,fcc,-9.771256257603016 +27,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,185193.0,1.0,0.00012351680339080318,-0.00012351680339080318,E0,fcc,-9.771236990677485 +28,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,205379.0,1.0,0.00012660157013669288,0.00012660157013669288,E0,fcc,-9.771261430366705 +29,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,226981.0,1.0,2.2089648601498845e-05,2.2089648601498845e-05,E0,fcc,-9.771251218246553 +30,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,250047.0,1.0,4.066895147631032e-05,-4.066895147631032e-05,E0,fcc,-9.771245085947434 +31,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,274625.0,1.0,4.96736815938797e-05,4.96736815938797e-05,E0,fcc,-9.77125391355112 +32,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,300763.0,1.0,1.11191599036452e-05,-1.11191599036452e-05,E0,fcc,-9.771247973331166 +33,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,328509.0,1.0,1.2212948971750281e-05,1.2212948971750281e-05,E0,fcc,-9.771250253169635 +34,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-9.771249059811973,3.13979635135864e-07,357911.0,1.0,6.497872749178526e-06,-6.497872749178526e-06,E0,fcc,-9.771248424888643 +0,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,27.0,1.0,100.79370692286716,-100.79370692286716,dB,fcc,-0.030374814008076425 +1,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,125.0,1.0,4.811744810818497,-4.811744810818497,dB,fcc,3.6428125594271097 +2,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,343.0,1.0,14.508220051140801,14.508220051140801,dB,fcc,4.382179096895008 +3,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,729.0,1.0,13.354487355568203,13.354487355568203,dB,fcc,4.338026255293902 +4,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,1331.0,1.0,3.7106115819416545,-3.7106115819416545,dB,fcc,3.6849524426278575 +5,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,2197.0,1.0,1.5338529489393753,1.5338529489393753,dB,fcc,3.885655788041576 +6,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,3375.0,1.0,5.898020622804013,-5.898020622804013,dB,fcc,3.601241263020445 +7,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,4913.0,1.0,0.40117974338077855,-0.40117974338077855,dB,fcc,3.811602940025016 +8,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,6859.0,1.0,0.07500525360892771,0.07500525360892771,dB,fcc,3.829826329919046 +9,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,9261.0,1.0,1.4188519990345176,1.4188519990345176,dB,fcc,3.8812547523904137 +10,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,12167.0,1.0,0.7474386651284848,0.7474386651284848,dB,fcc,3.8555600601149984 +11,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,15625.0,1.0,0.4453275258367729,0.4453275258367729,dB,fcc,3.8439984000092697 +12,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,19683.0,1.0,1.9271897594442244,-1.9271897594442244,dB,fcc,3.7532032094986048 +13,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,24389.0,1.0,2.1499098787140136,-2.1499098787140136,dB,fcc,3.744679808727148 +14,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,29791.0,1.0,1.9329471573696924,-1.9329471573696924,dB,fcc,3.7529828764183226 +15,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,35937.0,1.0,2.0826288333941854,-2.0826288333941854,dB,fcc,3.7472546246686247 +16,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,42875.0,1.0,0.8587854630812646,-0.8587854630812646,dB,fcc,3.7940905708816 +17,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,50653.0,1.0,0.12294553316562395,-0.12294553316562395,dB,fcc,3.822250840581862 +18,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,59319.0,1.0,1.3520666745147225,1.3520666745147225,dB,fcc,3.8786989074654006 +19,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,68921.0,1.0,0.2508786498943397,0.2508786498943397,dB,fcc,3.8365569272557054 +20,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,79507.0,1.0,0.5697970833937896,-0.5697970833937896,dB,fcc,3.8051500287628466 +21,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,91125.0,1.0,1.6701738203190504,-1.6701738203190504,dB,fcc,3.763039096175562 +22,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,103823.0,1.0,1.0795170156940999,-1.0795170156940999,dB,fcc,3.7856432716793846 +23,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,117649.0,1.0,0.3888551349433543,-0.3888551349433543,dB,fcc,3.812074597356234 +24,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,132651.0,1.0,0.28799349162205,-0.28799349162205,dB,fcc,3.8159345279781913 +25,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,148877.0,1.0,0.15370549236606348,-0.15370549236606348,dB,fcc,3.821073670504733 +26,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,166375.0,1.0,0.3808580711346271,0.3808580711346271,dB,fcc,3.841531182401156 +27,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,185193.0,1.0,0.6325182593548639,-0.6325182593548639,dB,fcc,3.80274971701137 +28,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,205379.0,1.0,0.2760652958520254,0.2760652958520254,dB,fcc,3.837520809092201 +29,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,226981.0,1.0,0.3378162613475368,-0.3378162613475368,dB,fcc,3.8140278325466928 +30,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,250047.0,1.0,0.8867513920015564,-0.8867513920015564,dB,fcc,3.793020327111458 +31,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,274625.0,1.0,0.2117309809855884,0.2117309809855884,dB,fcc,3.8350587632260185 +32,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,300763.0,1.0,0.1420519242918521,-0.1420519242918521,dB,fcc,3.8215196474171 +33,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,328509.0,1.0,0.6555108667980689,-0.6555108667980689,dB,fcc,3.801869800061516 +34,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8269559119318,0.00299741760193106,357911.0,1.0,0.3482780281176712,0.3482780281176712,dB,fcc,3.840284358518808 +0,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,27.0,1.0,142.72569844510673,142.72569844510673,v0,fcc,46.00519908131894 +1,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,125.0,1.0,1.6942968355520969,-1.6942968355520969,v0,fcc,18.632445900376165 +2,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,343.0,1.0,0.3593745182346131,-0.3593745182346131,v0,fcc,18.88546141278255 +3,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,729.0,1.0,0.030648214612503957,0.030648214612503957,v0,fcc,18.959384666833586 +4,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,1331.0,1.0,0.17613768442707906,-0.17613768442707906,v0,fcc,18.920191344851325 +5,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,2197.0,1.0,0.039347034987509966,0.039347034987509966,v0,fcc,18.961033404341347 +6,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,3375.0,1.0,0.01554428152660742,-0.01554428152660742,v0,fcc,18.950629537094308 +7,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,4913.0,1.0,0.0032909515476010863,-0.0032909515476010863,v0,fcc,18.95295198127185 +8,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,6859.0,1.0,0.00798225441420214,-0.00798225441420214,v0,fcc,18.952062811630107 +9,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,9261.0,1.0,0.012702484053588415,-0.012702484053588415,v0,fcc,18.951168159330567 +10,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,12167.0,1.0,0.007281501331166507,-0.007281501331166507,v0,fcc,18.952195629396407 +11,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,15625.0,1.0,0.0006561493792687787,0.0006561493792687787,v0,fcc,18.953700098035327 +12,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,19683.0,1.0,0.0006408198956423521,-0.0006408198956423521,v0,fcc,18.95345427598156 +13,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,24389.0,1.0,0.00539756384512893,0.00539756384512893,v0,fcc,18.954598765616996 +14,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,29791.0,1.0,0.006815745471319376,0.006815745471319376,v0,fcc,18.95486756174556 +15,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,35937.0,1.0,0.002471464451684232,0.002471464451684232,v0,fcc,18.9540441651524 +16,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,42875.0,1.0,0.0028195836573699107,0.0028195836573699107,v0,fcc,18.954110146189688 +17,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,50653.0,1.0,0.0026932837674782275,-0.0026932837674782275,v0,fcc,18.953065260687197 +18,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,59319.0,1.0,0.002099574157713352,-0.002099574157713352,v0,fcc,18.953177789887718 +19,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,68921.0,1.0,0.00044078415019726836,0.00044078415019726836,v0,fcc,18.95365927862353 +20,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,79507.0,1.0,0.0010434913833366542,0.0010434913833366542,v0,fcc,18.953773513195426 +21,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,91125.0,1.0,0.0019835883937135076,0.0019835883937135076,v0,fcc,18.953951695194252 +22,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,103823.0,1.0,0.001401951351528548,0.001401951351528548,v0,fcc,18.95384145417697 +23,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,117649.0,1.0,0.0003150479803013473,0.0003150479803013473,v0,fcc,18.95363544712335 +24,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,132651.0,1.0,0.0002828052721405036,0.0002828052721405036,v0,fcc,18.953629335977237 +25,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,148877.0,1.0,0.00012193937187017207,-0.00012193937187017207,v0,fcc,18.953552622394604 +26,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,166375.0,1.0,0.0002528279257523417,-0.0002528279257523417,v0,fcc,18.953527814333416 +27,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,185193.0,1.0,0.0015174048777715533,0.0015174048777715533,v0,fcc,18.953863336748505 +28,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,205379.0,1.0,0.0012157222031222725,-0.0012157222031222725,v0,fcc,18.953345311437317 +29,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,226981.0,1.0,0.00015361819495426948,0.00015361819495426948,v0,fcc,18.953604850406727 +30,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,250047.0,1.0,0.001223513153199883,0.001223513153199883,v0,fcc,18.953807633757915 +31,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,274625.0,1.0,0.00016550908837118574,0.00016550908837118574,v0,fcc,18.95360710415621 +32,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,300763.0,1.0,4.130346356843258e-06,4.130346356843258e-06,v0,fcc,18.95357651711413 +33,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,328509.0,1.0,0.0006155707394788642,0.0006155707394788642,v0,fcc,18.953692406932106 +34,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.9535757342658,1.47311965504837e-05,357911.0,1.0,0.0003313216121613437,-0.0003313216121613437,v0,fcc,18.95351293697312 +0,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,164.96183978738998,0.0114846476442995,4.0,1.0,43.4865274903849,43.4865274903849,B,hcp,236.698015595178 +1,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,164.96183978738998,0.0114846476442995,16.0,1.0,24.47476582154855,24.47476582154855,B,hcp,205.33586377027177 +2,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,164.96183978738998,0.0114846476442995,36.0,1.0,4.296546330805605,-4.296546330805605,B,hcp,157.87417791277545 +3,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,164.96183978738998,0.0114846476442995,72.0,1.0,1.601188817127414,-1.601188817127414,B,hcp,162.32048925618662 +4,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,164.96183978738998,0.0114846476442995,162.0,1.0,0.09636263590591558,0.09636263590591558,B,hcp,165.120801364448 +5,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,164.96183978738998,0.0114846476442995,363.0,1.0,0.7910931048070016,0.7910931048070016,B,hcp,166.26684152751082 +6,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,164.96183978738998,0.0114846476442995,1156.0,1.0,0.3796693837258043,-0.3796693837258043,B,hcp,164.33553018688644 +7,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,164.96183978738998,0.0114846476442995,2909.0,1.0,0.1661991867058171,0.1661991867058171,B,hcp,165.23600502349154 +8,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,164.96183978738998,0.0114846476442995,4062.0,1.0,0.040055144639724684,0.040055144639724684,B,hcp,165.02791549091714 +9,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,164.96183978738998,0.0114846476442995,4738.0,1.0,0.04990260203999795,0.04990260203999795,B,hcp,165.04416003781694 +10,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,164.96183978738998,0.0114846476442995,6307.0,1.0,0.04120098658491501,-0.04120098658491501,B,hcp,164.89387388190897 +11,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,164.96183978738998,0.0114846476442995,7207.0,1.0,0.09110315333405836,0.09110315333405836,B,hcp,165.11212522523417 +12,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,164.96183978738998,0.0114846476442995,17650.0,1.0,0.08984195336966083,0.08984195336966083,B,hcp,165.1100447265695 +13,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,164.96183978738998,0.0114846476442995,53955.0,1.0,0.007220739850315745,0.007220739850315745,B,hcp,164.97375125269332 +0,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-19.5937462850302,4.66208374600276e-06,4.0,1.0,22.70141974572773,22.70141974572773,E0,hcp,-24.04180487310784 +1,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-19.5937462850302,4.66208374600276e-06,16.0,1.0,0.4636551113452499,0.4636551113452499,E0,hcp,-19.684593691184762 +2,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-19.5937462850302,4.66208374600276e-06,36.0,1.0,0.1447487168062063,-0.1447487168062063,E0,hcp,-19.565384588708355 +3,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-19.5937462850302,4.66208374600276e-06,72.0,1.0,0.19355140207541394,0.19355140207541394,E0,hcp,-19.63167025568397 +4,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-19.5937462850302,4.66208374600276e-06,162.0,1.0,0.08266576008916664,0.08266576008916664,E0,hcp,-19.609943604326663 +5,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-19.5937462850302,4.66208374600276e-06,363.0,1.0,0.037829857802950465,0.037829857802950465,E0,hcp,-19.601158571388094 +6,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-19.5937462850302,4.66208374600276e-06,1156.0,1.0,0.0034519012529026713,0.0034519012529026713,E0,hcp,-19.594422641803703 +7,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-19.5937462850302,4.66208374600276e-06,2909.0,1.0,0.0025391181956358143,0.0025391181956358143,E0,hcp,-19.59424379340733 +8,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-19.5937462850302,4.66208374600276e-06,4062.0,1.0,0.0008642218559576771,0.0008642218559576771,E0,hcp,-19.593915618468 +9,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-19.5937462850302,4.66208374600276e-06,4738.0,1.0,0.00026136389769582807,0.00026136389769582807,E0,hcp,-19.593797496009195 +10,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-19.5937462850302,4.66208374600276e-06,6307.0,1.0,8.200399329195056e-05,-8.200399329195056e-05,E0,hcp,-19.593730217375807 +11,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-19.5937462850302,4.66208374600276e-06,7207.0,1.0,0.00015962542997914644,0.00015962542997914644,E0,hcp,-19.59377756163196 +12,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-19.5937462850302,4.66208374600276e-06,17650.0,1.0,0.00027648588919182085,0.00027648588919182085,E0,hcp,-19.59380045897384 +13,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-19.5937462850302,4.66208374600276e-06,53955.0,1.0,4.222210353869586e-05,4.222210353869586e-05,E0,hcp,-19.593754557922047 +0,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8692690678022905,0.00105141471275465,4.0,1.0,25.56632370178941,25.56632370178941,dB,hcp,4.858498922569834 +1,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8692690678022905,0.00105141471275465,16.0,1.0,122.03120552386429,122.03120552386429,dB,hcp,8.590984756203412 +2,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8692690678022905,0.00105141471275465,36.0,1.0,18.085659303853838,18.085659303853838,dB,hcp,4.569051888954414 +3,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8692690678022905,0.00105141471275465,72.0,1.0,2.7638555371502918,-2.7638555371502918,dB,hcp,3.7623280604245934 +4,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8692690678022905,0.00105141471275465,162.0,1.0,10.77860694546882,10.77860694546882,dB,hcp,4.286322372283305 +5,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8692690678022905,0.00105141471275465,363.0,1.0,5.833762381632054,-5.833762381632054,dB,hcp,3.6435451044807152 +6,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8692690678022905,0.00105141471275465,1156.0,1.0,2.4102021939840768,-2.4102021939840768,dB,hcp,3.776011859838973 +7,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8692690678022905,0.00105141471275465,2909.0,1.0,0.3235428786709905,0.3235428786709905,dB,hcp,3.881787812327784 +8,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8692690678022905,0.00105141471275465,4062.0,1.0,0.09414965154225674,0.09414965154225674,dB,hcp,3.8729119711468583 +9,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8692690678022905,0.00105141471275465,4738.0,1.0,0.052216495954575975,-0.052216495954575975,dB,hcp,3.8672486710760294 +10,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8692690678022905,0.00105141471275465,6307.0,1.0,0.3370355941766724,0.3370355941766724,dB,hcp,3.882309881795252 +11,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8692690678022905,0.00105141471275465,7207.0,1.0,0.8938238889934293,-0.8938238889934293,dB,hcp,3.83468461654484 +12,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8692690678022905,0.00105141471275465,17650.0,1.0,0.18112963332837853,-0.18112963332837853,dB,hcp,3.862260674927292 +13,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8692690678022905,0.00105141471275465,53955.0,1.0,0.015340431060610954,-0.015340431060610954,dB,hcp,3.8686755052483943 +0,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,37.7523261767709,5.75364451812584e-05,4.0,1.0,10.315282008636597,-10.315282008636597,v0,hcp,33.85806726681665 +1,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,37.7523261767709,5.75364451812584e-05,16.0,1.0,0.16775906187174305,0.16775906187174305,v0,hcp,37.81565912499981 +2,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,37.7523261767709,5.75364451812584e-05,36.0,1.0,0.13562594212888146,0.13562594212888146,v0,hcp,37.803528124823714 +3,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,37.7523261767709,5.75364451812584e-05,72.0,1.0,0.6081707959226315,-0.6081707959226315,v0,hcp,37.52272755418233 +4,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,37.7523261767709,5.75364451812584e-05,162.0,1.0,0.10714530080531856,-0.10714530080531856,v0,hcp,37.71187633332779 +5,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,37.7523261767709,5.75364451812584e-05,363.0,1.0,0.05051511649462776,0.05051511649462776,v0,hcp,37.77139680831853 +6,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,37.7523261767709,5.75364451812584e-05,1156.0,1.0,0.0035674211848312092,-0.0035674211848312092,v0,hcp,37.750979392289096 +7,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,37.7523261767709,5.75364451812584e-05,2909.0,1.0,0.006364752338318046,-0.006364752338318046,v0,hcp,37.7499233347078 +8,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,37.7523261767709,5.75364451812584e-05,4062.0,1.0,0.0001283110627645876,0.0001283110627645876,v0,hcp,37.75237461718184 +9,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,37.7523261767709,5.75364451812584e-05,4738.0,1.0,0.001406788285253251,0.001406788285253251,v0,hcp,37.752857272072966 +10,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,37.7523261767709,5.75364451812584e-05,6307.0,1.0,0.0022442031435445354,0.0022442031435445354,v0,hcp,37.75317341566171 +11,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,37.7523261767709,5.75364451812584e-05,7207.0,1.0,0.0053709629316565505,0.0053709629316565505,v0,hcp,37.754353840215686 +12,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,37.7523261767709,5.75364451812584e-05,17650.0,1.0,0.001983592029518768,0.001983592029518768,v0,hcp,37.7530750289039 +13,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,37.7523261767709,5.75364451812584e-05,53955.0,1.0,0.00030408739845385035,0.00030408739845385035,v0,hcp,37.75244097683743 +0,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,216.0,1.0,2.4106035685371823,-2.4106035685371823,B,bcc,191.6506510687976 +1,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,512.0,1.0,0.949921769568869,-0.949921769568869,B,bcc,194.5192067522342 +2,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,1000.0,1.0,0.08554502938935041,-0.08554502938935041,B,bcc,196.21671048810853 +3,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,1728.0,1.0,0.1712161607132259,0.1712161607132259,B,bcc,196.72095020114864 +4,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,2744.0,1.0,0.16678749243895405,0.16678749243895405,B,bcc,196.71225297389682 +5,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,4096.0,1.0,0.07052269177768439,0.07052269177768439,B,bcc,196.52320362636144 +6,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,5832.0,1.0,0.07022970955076521,0.07022970955076521,B,bcc,196.5226282540711 +7,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,8000.0,1.0,0.06857102876555822,0.06857102876555822,B,bcc,196.51937085865697 +8,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,10648.0,1.0,0.12720698641299813,0.12720698641299813,B,bcc,196.63452291277446 +9,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,13824.0,1.0,0.13830714495150306,-0.13830714495150306,B,bcc,196.11309376160943 +10,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,17576.0,1.0,0.03785627578312137,-0.03785627578312137,B,bcc,196.31036390755264 +11,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,21952.0,1.0,0.010178488192797572,-0.010178488192797572,B,bcc,196.3647188498496 +12,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,27000.0,1.0,0.014549717239560332,-0.014549717239560332,B,bcc,196.3561344244569 +13,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,32768.0,1.0,0.0006963332548897718,-0.0006963332548897718,B,bcc,196.38334035212173 +14,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,39304.0,1.0,0.010188827641710859,-0.010188827641710859,B,bcc,196.3646985447531 +15,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,46656.0,1.0,0.00640880707126376,-0.00640880707126376,B,bcc,196.37212192710683 +16,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,54872.0,1.0,0.011617242020891332,-0.011617242020891332,B,bcc,196.36189335734767 +17,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,64000.0,1.0,0.006699644873781635,-0.006699644873781635,B,bcc,196.37155076613803 +18,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,74088.0,1.0,7.134675007914743e-05,7.134675007914743e-05,B,bcc,196.38484795825667 +19,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,85184.0,1.0,0.005004650795946429,0.005004650795946429,B,bcc,196.39453621299424 +20,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,97336.0,1.0,0.0004911364677572404,-0.0004911364677572404,B,bcc,196.3837433272327 +21,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,110592.0,1.0,0.006486326729824007,0.006486326729824007,B,bcc,196.39744599794815 +22,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,125000.0,1.0,0.0044495087935759094,0.0044495087935759094,B,bcc,196.39344599899482 +23,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,140608.0,1.0,0.007101676935907729,0.007101676935907729,B,bcc,196.39865445165265 +24,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,157464.0,1.0,0.001422133226106657,-0.001422133226106657,B,bcc,196.3819149919688 +25,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,175616.0,1.0,0.00423756506788727,-0.00423756506788727,B,bcc,196.37638591437167 +26,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,195112.0,1.0,0.0009986368391753204,0.0009986368391753204,B,bcc,196.38666901418904 +27,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,216000.0,1.0,0.010453737803165762,0.010453737803165762,B,bcc,196.40523738659354 +28,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,238328.0,1.0,0.0018715314564243645,0.0018715314564243645,B,bcc,196.38838324573288 +29,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,262144.0,1.0,0.0009209229920809412,-0.0009209229920809412,B,bcc,196.38289929222253 +30,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,287496.0,1.0,0.0014659956421113462,0.0014659956421113462,B,bcc,196.38758683540883 +31,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,314432.0,1.0,0.002340576439924687,0.002340576439924687,B,bcc,196.38930437835342 +32,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,196.38470784415,0.00286363543558869,343000.0,1.0,0.0021694489420467514,-0.0021694489420467514,B,bcc,196.38044737818333 +0,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,216.0,1.0,0.4599159430269061,0.4599159430269061,E0,bcc,-5.382227065656336 +1,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,512.0,1.0,0.1452998215719903,-0.1452998215719903,E0,bcc,-5.34980210652504 +2,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,1000.0,1.0,0.02034966567795472,0.02034966567795472,E0,bcc,-5.358676921373525 +3,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,1728.0,1.0,0.041486458618660835,0.041486458618660835,E0,bcc,-5.359809343374666 +4,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,2744.0,1.0,0.0011354019696098313,0.0011354019696098313,E0,bcc,-5.357647500542272 +5,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,4096.0,1.0,0.02276041820686807,-0.02276041820686807,E0,bcc,-5.3563672612657145 +6,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,5832.0,1.0,0.0015219327158277885,-0.0015219327158277885,E0,bcc,-5.357505131533377 +7,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,8000.0,1.0,0.003273141681099405,0.003273141681099405,E0,bcc,-5.357762031800102 +8,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,10648.0,1.0,0.002275957397163434,0.002275957397163434,E0,bcc,-5.357708606787827 +9,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,13824.0,1.0,0.002061228203781676,-0.002061228203781676,E0,bcc,-5.3574762383102 +10,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,17576.0,1.0,0.0011122834493286602,-0.0011122834493286602,E0,bcc,-5.357527078847873 +11,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,21952.0,1.0,0.0006128486734084005,-0.0006128486734084005,E0,bcc,-5.357553836498856 +12,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,27000.0,1.0,0.00027846784931196333,-0.00027846784931196333,E0,bcc,-5.357571751241316 +13,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,32768.0,1.0,0.0003359336388319134,-0.0003359336388319134,E0,bcc,-5.357568672461837 +14,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,39304.0,1.0,8.308649113986388e-05,-8.308649113986388e-05,E0,bcc,-5.357582218966918 +15,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,46656.0,1.0,0.0005763504933130271,0.0005763504933130271,E0,bcc,-5.357617548874897 +16,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,54872.0,1.0,0.0002704795358375189,0.0002704795358375189,E0,bcc,-5.357601161573251 +17,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,64000.0,1.0,0.00025975340645134696,-0.00025975340645134696,E0,bcc,-5.3575727538838125 +18,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,74088.0,1.0,0.00026942316584864257,-0.00026942316584864257,E0,bcc,-5.357572235818073 +19,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,85184.0,1.0,0.0001788394882696359,0.0001788394882696359,E0,bcc,-5.3575962518782765 +20,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,97336.0,1.0,0.00010149740437104504,0.00010149740437104504,E0,bcc,-5.3575921082091 +21,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,110592.0,1.0,1.7316416576874844e-05,1.7316416576874844e-05,E0,bcc,-5.35758759813972 +22,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,125000.0,1.0,2.918890731978437e-05,-2.918890731978437e-05,E0,bcc,-5.357585106576685 +23,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,140608.0,1.0,0.00014123435905379414,0.00014123435905379414,E0,bcc,-5.357594237150887 +24,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,157464.0,1.0,8.04508627006311e-05,-8.04508627006311e-05,E0,bcc,-5.357582360172996 +25,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,175616.0,1.0,7.623572004631976e-05,-7.623572004631976e-05,E0,bcc,-5.357582586002917 +26,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,195112.0,1.0,2.361102088310793e-05,2.361102088310793e-05,E0,bcc,-5.3575879353786 +27,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,216000.0,1.0,0.00012298778753763886,0.00012298778753763886,E0,bcc,-5.357593259575004 +28,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,238328.0,1.0,2.5164736597396452e-05,2.5164736597396452e-05,E0,bcc,-5.357588018620266 +29,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,262144.0,1.0,8.019019697075636e-06,8.019019697075636e-06,E0,bcc,-5.357587100023623 +30,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,287496.0,1.0,1.9872918907640227e-07,-1.9872918907640227e-07,E0,bcc,-5.357586659750604 +31,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,314432.0,1.0,5.194503689043295e-06,-5.194503689043295e-06,E0,bcc,-5.357586392097655 +32,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.3575866703976915,1.22732582149334e-06,343000.0,1.0,4.69629020704479e-06,-4.69629020704479e-06,E0,bcc,-5.357586418789873 +0,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,216.0,1.0,0.29843373308097554,-0.29843373308097554,dB,bcc,4.900430653313878 +1,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,512.0,1.0,8.61738620583675,-8.61738620583675,dB,bcc,4.491545906289798 +2,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,1000.0,1.0,5.816483940713339,-5.816483940713339,dB,bcc,4.629213024579606 +3,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,1728.0,1.0,3.8718945407611813,-3.8718945407611813,dB,bcc,4.724791518082137 +4,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,2744.0,1.0,2.7774406601539763,-2.7774406601539763,dB,bcc,4.778585009458263 +5,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,4096.0,1.0,1.85763733398848,-1.85763733398848,dB,bcc,4.823794253237787 +6,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,5832.0,1.0,1.5109649607354456,-1.5109649607354456,dB,bcc,4.840833543473189 +7,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,8000.0,1.0,1.5157062854777559,-1.5157062854777559,dB,bcc,4.840600502669775 +8,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,10648.0,1.0,1.1210523317413073,-1.1210523317413073,dB,bcc,4.859998135071697 +9,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,13824.0,1.0,0.2678724809598015,0.2678724809598015,dB,bcc,4.9282651641882405 +10,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,17576.0,1.0,1.2486674369612427,-1.2486674369612427,dB,bcc,4.8537257263537485 +11,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,21952.0,1.0,0.08234845683825928,-0.08234845683825928,dB,bcc,4.911051458493555 +12,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,27000.0,1.0,0.15380003576365672,-0.15380003576365672,dB,bcc,4.907539542676141 +13,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,32768.0,1.0,0.19068529846735788,-0.19068529846735788,dB,bcc,4.9057265955101474 +14,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,39304.0,1.0,0.47662802522257497,-0.47662802522257497,dB,bcc,4.891672227502206 +15,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,46656.0,1.0,0.21610348079388764,-0.21610348079388764,dB,bcc,4.904477266693276 +16,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,54872.0,1.0,0.13224524097462634,-0.13224524097462634,dB,bcc,4.908598982172079 +17,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,64000.0,1.0,0.2814551889087624,-0.2814551889087624,dB,bcc,4.9012651655630375 +18,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,74088.0,1.0,0.03032876830773545,0.03032876830773545,dB,bcc,4.9165896556223485 +19,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,85184.0,1.0,0.08248027874688109,-0.08248027874688109,dB,bcc,4.911044979316286 +20,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,97336.0,1.0,0.028577433065177963,0.028577433065177963,dB,bcc,4.916503575761941 +21,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,110592.0,1.0,0.17855461596765587,-0.17855461596765587,dB,bcc,4.906322830560336 +22,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,125000.0,1.0,0.022477432388634862,-0.022477432388634862,dB,bcc,4.913994178597598 +23,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,140608.0,1.0,0.18219601856986575,-0.18219601856986575,dB,bcc,4.906143852018665 +24,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,157464.0,1.0,0.0034228073546098124,0.0034228073546098124,dB,bcc,4.9152672010135765 +25,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,175616.0,1.0,0.1661469441543811,-0.1661469441543811,dB,bcc,4.906932679909416 +26,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,195112.0,1.0,0.02199639803645183,0.02199639803645183,dB,bcc,4.9161801113772485 +27,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,216000.0,1.0,0.20245477963640607,-0.20245477963640607,dB,bcc,4.905148113862828 +28,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,238328.0,1.0,0.4384778167231514,-0.4384778167231514,dB,bcc,4.893547348005934 +29,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,262144.0,1.0,0.33347668846121503,-0.33347668846121503,dB,bcc,4.898708257376102 +30,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,287496.0,1.0,0.060325233589750685,0.060325233589750685,dB,bcc,4.918064011577456 +31,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,314432.0,1.0,0.07557115273911386,0.07557115273911386,dB,bcc,4.9188133635920215 +32,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.91509896664466,0.00352629529923014,343000.0,1.0,0.02998402384977102,-0.02998402384977102,dB,bcc,4.91362522219826 +0,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,216.0,1.0,0.16995696074537345,0.16995696074537345,v0,bcc,10.897589570889163 +1,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,512.0,1.0,0.2657051351660261,0.2657051351660261,v0,bcc,10.908006110325305 +2,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,1000.0,1.0,0.06523801109864975,0.06523801109864975,v0,bcc,10.886197091864819 +3,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,1728.0,1.0,0.012120746509100364,0.012120746509100364,v0,bcc,10.880418411647835 +4,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,2744.0,1.0,0.007675476235668313,0.007675476235668313,v0,bcc,10.879934806259142 +5,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,4096.0,1.0,0.009064948441718651,0.009064948441718651,v0,bcc,10.8800859683269 +6,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,5832.0,1.0,0.0040116249236383855,-0.0040116249236383855,v0,bcc,10.878663354862217 +7,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,8000.0,1.0,0.002998104040245054,-0.002998104040245054,v0,bcc,10.878773616810449 +8,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,10648.0,1.0,0.004162129386039706,-0.004162129386039706,v0,bcc,10.878646981331572 +9,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,13824.0,1.0,0.0008056258645503168,-0.0008056258645503168,v0,bcc,10.879012138698911 +10,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,17576.0,1.0,0.005375288357626876,0.005375288357626876,v0,bcc,10.879684566524679 +11,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,21952.0,1.0,0.001151437972267325,0.001151437972267325,v0,bcc,10.879225049626546 +12,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,27000.0,1.0,0.00017756088853181843,-0.00017756088853181843,v0,bcc,10.879080466514358 +13,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,32768.0,1.0,0.00018313033877076317,-0.00018313033877076317,v0,bcc,10.879079860608313 +14,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,39304.0,1.0,1.7554423792848441e-06,1.7554423792848441e-06,v0,bcc,10.879099974516928 +15,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,46656.0,1.0,0.00030336555170343374,-0.00030336555170343374,v0,bcc,10.87906678009952 +16,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,54872.0,1.0,6.425174838194541e-05,6.425174838194541e-05,v0,bcc,10.87910677355242 +17,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,64000.0,1.0,0.0005021550930396762,0.0005021550930396762,v0,bcc,10.879154413494241 +18,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,74088.0,1.0,0.0002577319454381827,-0.0002577319454381827,v0,bcc,10.87907174462508 +19,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,85184.0,1.0,0.00037616822445105173,-0.00037616822445105173,v0,bcc,10.879058859824106 +20,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,97336.0,1.0,0.00046310296141074237,-0.00046310296141074237,v0,bcc,10.879049402107327 +21,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,110592.0,1.0,0.0002035642626927833,0.0002035642626927833,v0,bcc,10.879121929499862 +22,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,125000.0,1.0,0.00013017364312030888,0.00013017364312030888,v0,bcc,10.879113945261128 +23,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,140608.0,1.0,0.0004557149615637106,0.0004557149615637106,v0,bcc,10.879149361225997 +24,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,157464.0,1.0,5.1158258808833225e-06,5.1158258808833225e-06,v0,bcc,10.879100340096402 +25,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,175616.0,1.0,3.0979235934458438e-06,-3.0979235934458438e-06,v0,bcc,10.8790994465144 +26,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,195112.0,1.0,2.0453072918831125e-05,2.0453072918831125e-05,v0,bcc,10.879102008650813 +27,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,216000.0,1.0,0.0002902858586419267,0.0002902858586419267,v0,bcc,10.87913136402882 +28,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,238328.0,1.0,0.0008046765153549561,0.0008046765153549561,v0,bcc,10.87918732510164 +29,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,262144.0,1.0,0.0006918382592611968,0.0006918382592611968,v0,bcc,10.879175049315164 +30,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,287496.0,1.0,1.5907728315636528e-05,1.5907728315636528e-05,v0,bcc,10.879101514158236 +31,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,314432.0,1.0,0.00017299874878305702,-0.00017299874878305702,v0,bcc,10.879080962834095 +32,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8790997835406,1.584117149234e-05,343000.0,1.0,0.00010152643607254264,-0.00010152643607254264,v0,bcc,10.879088738378313 +0,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,198.29562627499698,0.00587148247030244,4.0,1.0,24.736132244196764,-24.736132244196764,B,hcp,149.24495792515557 +1,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,198.29562627499698,0.00587148247030244,16.0,1.0,2.4590231624388434,2.4590231624388434,B,hcp,203.17176165520232 +2,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,198.29562627499698,0.00587148247030244,36.0,1.0,2.0581152609619378,2.0581152609619378,B,hcp,202.37677882118274 +3,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,198.29562627499698,0.00587148247030244,72.0,1.0,1.0733219889170906,1.0733219889170906,B,hcp,200.42397683486737 +4,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,198.29562627499698,0.00587148247030244,243.0,1.0,0.10479502953301442,0.10479502953301442,B,hcp,198.5034302351145 +5,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,198.29562627499698,0.00587148247030244,900.0,1.0,0.07467190792502178,0.07467190792502178,B,hcp,198.44369740246842 +6,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,198.29562627499698,0.00587148247030244,1156.0,1.0,0.03649281301162178,0.03649281301162178,B,hcp,198.36798992710374 +7,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,198.29562627499698,0.00587148247030244,2425.0,1.0,0.018048237137157884,0.018048237137157884,B,hcp,198.3314151398597 +8,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,198.29562627499698,0.00587148247030244,4062.0,1.0,0.02054887467496921,0.02054887467496921,B,hcp,198.33637379472614 +9,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,198.29562627499698,0.00587148247030244,4738.0,1.0,0.023886223104387358,0.023886223104387358,B,hcp,198.34299161069526 +10,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,198.29562627499698,0.00587148247030244,7207.0,1.0,0.014274885071246291,-0.014274885071246291,B,hcp,198.26731980224488 +11,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,198.29562627499698,0.00587148247030244,9256.0,1.0,0.009289609566970218,0.009289609566970218,B,hcp,198.31404716446633 +12,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,198.29562627499698,0.00587148247030244,11637.0,1.0,0.003153366435837409,0.003153366435837409,B,hcp,198.3018792627197 +13,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,198.29562627499698,0.00587148247030244,14449.0,1.0,0.002209691394218309,0.002209691394218309,B,hcp,198.3000079963859 +14,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,198.29562627499698,0.00587148247030244,17650.0,1.0,0.0007432266295983625,0.0007432266295983625,B,hcp,198.2971000608968 +15,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,198.29562627499698,0.00587148247030244,27612.0,1.0,0.0016851435995064695,-0.0016851435995064695,B,hcp,198.29228470894267 +16,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,198.29562627499698,0.00587148247030244,35113.0,1.0,0.009377871986049443,0.009377871986049443,B,hcp,198.31422218498298 +17,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,198.29562627499698,0.00587148247030244,43862.0,1.0,0.012025687726954296,-0.012025687726954296,B,hcp,198.2717798622049 +18,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,198.29562627499698,0.00587148247030244,53955.0,1.0,0.0018387450004250048,0.0018387450004250048,B,hcp,198.29927242591117 +19,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,198.29562627499698,0.00587148247030244,69712.0,1.0,0.0011140063656759217,0.0011140063656759217,B,hcp,198.29783530089654 +0,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-10.768086532915001,6.8943547841610395e-06,4.0,1.0,16.866479346393913,-16.866479346393913,E0,hcp,-8.951889441839068 +1,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-10.768086532915001,6.8943547841610395e-06,16.0,1.0,2.0762983679673237,2.0762983679673237,E0,hcp,-10.991664137859225 +2,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-10.768086532915001,6.8943547841610395e-06,36.0,1.0,0.09470332125579173,-0.09470332125579173,E0,hcp,-10.757888797332633 +3,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-10.768086532915001,6.8943547841610395e-06,72.0,1.0,0.7102831874940865,0.7102831874940865,E0,hcp,-10.844570441173113 +4,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-10.768086532915001,6.8943547841610395e-06,243.0,1.0,0.15730674825219046,0.15730674825219046,E0,hcp,-10.785025459688912 +5,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-10.768086532915001,6.8943547841610395e-06,900.0,1.0,0.030396421341834175,0.030396421341834175,E0,hcp,-10.771359645868001 +6,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-10.768086532915001,6.8943547841610395e-06,1156.0,1.0,0.01438844822613151,0.01438844822613151,E0,hcp,-10.769635893470735 +7,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-10.768086532915001,6.8943547841610395e-06,2425.0,1.0,0.006237142545597527,0.006237142545597527,E0,hcp,-10.768758153821492 +8,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-10.768086532915001,6.8943547841610395e-06,4062.0,1.0,0.006079086793502197,0.006079086793502197,E0,hcp,-10.768741134241335 +9,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-10.768086532915001,6.8943547841610395e-06,4738.0,1.0,0.003403392248471737,0.003403392248471737,E0,hcp,-10.768453013137375 +10,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-10.768086532915001,6.8943547841610395e-06,7207.0,1.0,0.002529556501136371,0.002529556501136371,E0,hcp,-10.768358917747943 +11,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-10.768086532915001,6.8943547841610395e-06,9256.0,1.0,0.0031639075857261803,0.0031639075857261803,E0,hcp,-10.768427225221656 +12,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-10.768086532915001,6.8943547841610395e-06,11637.0,1.0,0.00044463475255894784,0.00044463475255894784,E0,hcp,-10.768134411569912 +13,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-10.768086532915001,6.8943547841610395e-06,14449.0,1.0,0.001523166411511036,0.001523166411511036,E0,hcp,-10.768250548792233 +14,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-10.768086532915001,6.8943547841610395e-06,17650.0,1.0,0.0011483320556453693,0.0011483320556453693,E0,hcp,-10.768210186304438 +15,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-10.768086532915001,6.8943547841610395e-06,27612.0,1.0,0.0005697889953436832,0.0005697889953436832,E0,hcp,-10.768147888287077 +16,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-10.768086532915001,6.8943547841610395e-06,35113.0,1.0,0.0003343270534269147,0.0003343270534269147,E0,hcp,-10.768122533541417 +17,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-10.768086532915001,6.8943547841610395e-06,43862.0,1.0,0.0002289878214659292,0.0002289878214659292,E0,hcp,-10.768111190521767 +18,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-10.768086532915001,6.8943547841610395e-06,53955.0,1.0,0.00023856256110979288,0.00023856256110979288,E0,hcp,-10.768112221538017 +19,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-10.768086532915001,6.8943547841610395e-06,69712.0,1.0,0.0003010677667010083,0.0003010677667010083,E0,hcp,-10.768118952152642 +0,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.88421452934976,0.00121449930506695,4.0,1.0,0.457886954114791,0.457886954114791,dB,hcp,4.906578710490631 +1,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.88421452934976,0.00121449930506695,16.0,1.0,1.7165268660320718,1.7165268660320718,dB,hcp,4.968053383940689 +2,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.88421452934976,0.00121449930506695,36.0,1.0,0.3910452676342592,0.3910452676342592,dB,hcp,4.903314019127887 +3,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.88421452934976,0.00121449930506695,72.0,1.0,0.3325397530531024,-0.3325397530531024,dB,hcp,4.867972574415276 +4,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.88421452934976,0.00121449930506695,243.0,1.0,0.06415689488810848,-0.06415689488810848,dB,hcp,4.881080968968055 +5,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.88421452934976,0.00121449930506695,900.0,1.0,0.26215665770504804,-0.26215665770504804,dB,hcp,4.871410235784472 +6,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.88421452934976,0.00121449930506695,1156.0,1.0,0.08106594266620881,-0.08106594266620881,dB,hcp,4.880255094799702 +7,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.88421452934976,0.00121449930506695,2425.0,1.0,0.28658469946465004,0.28658469946465004,dB,hcp,4.898211940879905 +8,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.88421452934976,0.00121449930506695,4062.0,1.0,0.1033774251267259,0.1033774251267259,dB,hcp,4.889263704567866 +9,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.88421452934976,0.00121449930506695,4738.0,1.0,0.14463920959428225,0.14463920959428225,dB,hcp,4.8912790186399 +10,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.88421452934976,0.00121449930506695,7207.0,1.0,0.019048786112938226,0.019048786112938226,dB,hcp,4.8851449129287525 +11,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.88421452934976,0.00121449930506695,9256.0,1.0,0.1976393318617292,0.1976393318617292,dB,hcp,4.89386765831226 +12,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.88421452934976,0.00121449930506695,11637.0,1.0,0.045410265775805835,0.045410265775805835,dB,hcp,4.886432464148598 +13,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.88421452934976,0.00121449930506695,14449.0,1.0,0.07327178476870308,-0.07327178476870308,dB,hcp,4.880635778192173 +14,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.88421452934976,0.00121449930506695,17650.0,1.0,0.18054217838045808,0.18054217838045808,dB,hcp,4.893032596657823 +15,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.88421452934976,0.00121449930506695,27612.0,1.0,0.24827740215695465,0.24827740215695465,dB,hcp,4.896340930299002 +16,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.88421452934976,0.00121449930506695,35113.0,1.0,0.0385748928391885,0.0385748928391885,dB,hcp,4.886098609870492 +17,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.88421452934976,0.00121449930506695,43862.0,1.0,0.09419709274824367,0.09419709274824367,dB,hcp,4.8888153174399935 +18,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.88421452934976,0.00121449930506695,53955.0,1.0,0.07478516932936112,0.07478516932936112,dB,hcp,4.887867197455943 +19,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.88421452934976,0.00121449930506695,69712.0,1.0,0.009635707445330587,0.009635707445330587,dB,hcp,4.884685157972809 +0,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,21.7035813840725,9.16935129288954e-06,4.0,1.0,11.295117318951425,11.295117318951425,v0,hcp,24.15502636381759 +1,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,21.7035813840725,9.16935129288954e-06,16.0,1.0,0.8678835127641502,-0.8678835127641502,v0,hcp,21.515219579560785 +2,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,21.7035813840725,9.16935129288954e-06,36.0,1.0,0.35844272207040945,0.35844272207040945,v0,hcp,21.781376291972336 +3,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,21.7035813840725,9.16935129288954e-06,72.0,1.0,0.3497992552089658,-0.3497992552089658,v0,hcp,21.627662418037342 +4,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,21.7035813840725,9.16935129288954e-06,243.0,1.0,0.03576764589360278,-0.03576764589360278,v0,hcp,21.69581852393681 +5,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,21.7035813840725,9.16935129288954e-06,900.0,1.0,0.01240670258691187,-0.01240670258691187,v0,hcp,21.70088868527947 +6,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,21.7035813840725,9.16935129288954e-06,1156.0,1.0,0.00638721996026531,-0.00638721996026531,v0,hcp,21.702195128590244 +7,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,21.7035813840725,9.16935129288954e-06,2425.0,1.0,0.0012733815759683926,-0.0012733815759683926,v0,hcp,21.703305014665826 +8,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,21.7035813840725,9.16935129288954e-06,4062.0,1.0,0.004069373631762005,-0.004069373631762005,v0,hcp,21.70269818425451 +9,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,21.7035813840725,9.16935129288954e-06,4738.0,1.0,0.004004827879684285,-0.004004827879684285,v0,hcp,21.70271219299434 +10,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,21.7035813840725,9.16935129288954e-06,7207.0,1.0,0.0005990631352826535,-0.0005990631352826535,v0,hcp,21.70345136591739 +11,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,21.7035813840725,9.16935129288954e-06,9256.0,1.0,0.0016116917089666778,-0.0016116917089666778,v0,hcp,21.703231589250784 +12,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,21.7035813840725,9.16935129288954e-06,11637.0,1.0,0.0006784769563435459,-0.0006784769563435459,v0,hcp,21.70343413027411 +13,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,21.7035813840725,9.16935129288954e-06,14449.0,1.0,0.0008426849885204088,-0.0008426849885204088,v0,hcp,21.703398491250205 +14,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,21.7035813840725,9.16935129288954e-06,17650.0,1.0,0.0012311990033811295,-0.0012311990033811295,v0,hcp,21.7033141697948 +15,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,21.7035813840725,9.16935129288954e-06,27612.0,1.0,0.00038992890765580647,-0.00038992890765580647,v0,hcp,21.703496755534687 +16,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,21.7035813840725,9.16935129288954e-06,35113.0,1.0,0.0003474881934232344,-0.0003474881934232344,v0,hcp,21.70350596668964 +17,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,21.7035813840725,9.16935129288954e-06,43862.0,1.0,0.0004073596032382588,-0.0004073596032382588,v0,hcp,21.703492972449485 +18,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,21.7035813840725,9.16935129288954e-06,53955.0,1.0,0.0002373745929026104,-0.0002373745929026104,v0,hcp,21.703529865284548 +19,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,21.7035813840725,9.16935129288954e-06,69712.0,1.0,0.0001838075204795577,-0.0001838075204795577,v0,hcp,21.703541491257702 +0,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.063816317428,0.0023067773538752397,4.0,1.0,3.967893652469793,-3.967893652469793,B,hcp,388.99131486131694 +1,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.063816317428,0.0023067773538752397,16.0,1.0,0.5644480459053111,0.5644480459053111,B,hcp,407.35019111330115 +2,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.063816317428,0.0023067773538752397,36.0,1.0,0.6768466560690495,0.6768466560690495,B,hcp,407.8054772131182 +3,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.063816317428,0.0023067773538752397,128.0,1.0,0.1767274584074916,0.1767274584074916,B,hcp,405.77967530493413 +4,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.063816317428,0.0023067773538752397,162.0,1.0,0.11809549499441005,0.11809549499441005,B,hcp,405.54217843635126 +5,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.063816317428,0.0023067773538752397,243.0,1.0,0.030625141059904368,-0.030625141059904368,B,hcp,404.9397649522982 +6,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.063816317428,0.0023067773538752397,363.0,1.0,0.10581230154401162,-0.10581230154401162,B,hcp,404.63520897066047 +7,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.063816317428,0.0023067773538752397,507.0,1.0,0.065410058409999,-0.065410058409999,B,hcp,404.79886383857695 +8,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.063816317428,0.0023067773538752397,900.0,1.0,0.06376538352938163,0.06376538352938163,B,hcp,405.3221068134416 +9,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.063816317428,0.0023067773538752397,1156.0,1.0,0.07362256267538357,0.07362256267538357,B,hcp,405.3620346794716 +10,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.063816317428,0.0023067773538752397,1300.0,1.0,0.0007950187517058621,-0.0007950187517058621,B,hcp,405.0605959841319 +11,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.063816317428,0.0023067773538752397,1624.0,1.0,0.005475799541430688,0.005475799541430688,B,hcp,405.08599680002436 +12,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.063816317428,0.0023067773538752397,2425.0,1.0,0.018559257760984608,-0.018559257760984608,B,hcp,404.9886394796612 +13,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.063816317428,0.0023067773538752397,2909.0,1.0,0.015944102787014153,-0.015944102787014153,B,hcp,404.9992325262014 +14,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.063816317428,0.0023067773538752397,4062.0,1.0,0.012216994058919198,-0.012216994058919198,B,hcp,405.01432969505373 +15,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.063816317428,0.0023067773538752397,4738.0,1.0,0.0320649941383701,-0.0320649941383701,B,hcp,404.93393262846917 +16,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.063816317428,0.0023067773538752397,6307.0,1.0,0.009358661647363032,-0.009358661647363032,B,hcp,405.0259077654029 +17,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.063816317428,0.0023067773538752397,7207.0,1.0,0.0062891797051455355,-0.0062891797051455355,B,hcp,405.0383411260992 +18,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.063816317428,0.0023067773538752397,9256.0,1.0,0.0077274270047288296,-0.0077274270047288296,B,hcp,405.0325153066995 +19,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.063816317428,0.0023067773538752397,11637.0,1.0,0.008386738826298633,-0.008386738826298633,B,hcp,405.0298446730736 +20,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.063816317428,0.0023067773538752397,14449.0,1.0,0.00647416388479472,-0.00647416388479472,B,hcp,405.03759182212167 +21,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.063816317428,0.0023067773538752397,17650.0,1.0,0.0003946700044374525,-0.0003946700044374525,B,hcp,405.06221765204623 +22,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.063816317428,0.0023067773538752397,23287.0,1.0,0.0012917997340937035,0.0012917997340937035,B,hcp,405.0690489307301 +23,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.063816317428,0.0023067773538752397,27612.0,1.0,0.007839478220305628,0.007839478220305628,B,hcp,405.09557120708655 +24,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.063816317428,0.0023067773538752397,35113.0,1.0,0.006181809636092849,0.006181809636092849,B,hcp,405.08885659145744 +25,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.063816317428,0.0023067773538752397,43862.0,1.0,0.00031031467889291883,0.00031031467889291883,B,hcp,405.0650732899089 +26,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.063816317428,0.0023067773538752397,53955.0,1.0,0.00036080058256595575,0.00036080058256595575,B,hcp,405.06527779003693 +27,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.063816317428,0.0023067773538752397,69712.0,1.0,0.0016809091636851982,-0.0016809091636851982,B,hcp,405.05700756262087 +28,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.063816317428,0.0023067773538752397,83317.0,1.0,0.0007137341447719742,0.0007137341447719742,B,hcp,405.0667073961932 +29,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.063816317428,0.0023067773538752397,104062.0,1.0,0.0003079778059754246,0.0003079778059754246,B,hcp,405.06506382408236 +0,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.5001065391813,6.99485021362899e-06,4.0,1.0,9.930396782760914,-9.930396782760914,E0,hcp,-20.265756683296665 +1,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.5001065391813,6.99485021362899e-06,16.0,1.0,0.9895624537514964,0.9895624537514964,E0,hcp,-22.722759145547123 +2,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.5001065391813,6.99485021362899e-06,36.0,1.0,0.7400820059946747,0.7400820059946747,E0,hcp,-22.66662577900741 +3,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.5001065391813,6.99485021362899e-06,128.0,1.0,0.013433449168505677,0.013433449168505677,E0,hcp,-22.503129079556103 +4,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.5001065391813,6.99485021362899e-06,162.0,1.0,0.0605530008084597,-0.0605530008084597,E0,hcp,-22.486482049486728 +5,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.5001065391813,6.99485021362899e-06,243.0,1.0,0.0639502482333387,-0.0639502482333387,E0,hcp,-22.485717665196727 +6,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.5001065391813,6.99485021362899e-06,363.0,1.0,0.018111015563421408,-0.018111015563421408,E0,hcp,-22.496031541384202 +7,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.5001065391813,6.99485021362899e-06,507.0,1.0,0.03586523490533205,-0.03586523490533205,E0,hcp,-22.492036823117076 +8,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.5001065391813,6.99485021362899e-06,900.0,1.0,0.007714635233283444,0.007714635233283444,E0,hcp,-22.501842340327894 +9,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.5001065391813,6.99485021362899e-06,1156.0,1.0,0.0015246522765649641,-0.0015246522765649641,E0,hcp,-22.49976349079472 +10,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.5001065391813,6.99485021362899e-06,1300.0,1.0,0.004217534799801654,-0.004217534799801654,E0,hcp,-22.499157589358013 +11,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.5001065391813,6.99485021362899e-06,1624.0,1.0,0.00044418637107252276,0.00044418637107252276,E0,hcp,-22.500206481588027 +12,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.5001065391813,6.99485021362899e-06,2425.0,1.0,0.006090905626704912,-0.006090905626704912,E0,hcp,-22.49873607892609 +13,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.5001065391813,6.99485021362899e-06,2909.0,1.0,0.0027212941059315326,-0.0027212941059315326,E0,hcp,-22.499494245108217 +14,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.5001065391813,6.99485021362899e-06,4062.0,1.0,0.0006547574030707628,0.0006547574030707628,E0,hcp,-22.500253860294567 +15,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.5001065391813,6.99485021362899e-06,4738.0,1.0,0.0014541697582918516,-0.0014541697582918516,E0,hcp,-22.499779349436427 +16,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.5001065391813,6.99485021362899e-06,6307.0,1.0,0.0005441234876417811,0.0005441234876417811,E0,hcp,-22.500228967545727 +17,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.5001065391813,6.99485021362899e-06,7207.0,1.0,0.0007152488310719573,-0.0007152488310719573,E0,hcp,-22.499945607432288 +18,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.5001065391813,6.99485021362899e-06,9256.0,1.0,0.0006885493893887777,-0.0006885493893887777,E0,hcp,-22.499951614835116 +19,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.5001065391813,6.99485021362899e-06,11637.0,1.0,0.0006177174766432284,-0.0006177174766432284,E0,hcp,-22.499967552090947 +20,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.5001065391813,6.99485021362899e-06,14449.0,1.0,0.0002748792969934948,-0.0002748792969934948,E0,hcp,-22.500044691046625 +21,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.5001065391813,6.99485021362899e-06,17650.0,1.0,0.0005946413901727421,-0.0005946413901727421,E0,hcp,-22.499972744234988 +22,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.5001065391813,6.99485021362899e-06,23287.0,1.0,0.0005211278637549847,-0.0005211278637549847,E0,hcp,-22.499989284856746 +23,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.5001065391813,6.99485021362899e-06,27612.0,1.0,1.2445239148878455e-05,-1.2445239148878455e-05,E0,hcp,-22.500103738989235 +24,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.5001065391813,6.99485021362899e-06,35113.0,1.0,7.302520793482386e-05,-7.302520793482386e-05,E0,hcp,-22.500090108431717 +25,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.5001065391813,6.99485021362899e-06,43862.0,1.0,7.832699430821303e-05,-7.832699430821303e-05,E0,hcp,-22.50008891552413 +26,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.5001065391813,6.99485021362899e-06,53955.0,1.0,0.00021770520644009053,-0.00021770520644009053,E0,hcp,-22.500057555277905 +27,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.5001065391813,6.99485021362899e-06,69712.0,1.0,3.969486280430833e-05,3.969486280430833e-05,E0,hcp,-22.500115470567717 +28,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.5001065391813,6.99485021362899e-06,83317.0,1.0,0.0001320086247540025,-0.0001320086247540025,E0,hcp,-22.500076837100085 +29,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.5001065391813,6.99485021362899e-06,104062.0,1.0,4.089426984231993e-05,-4.089426984231993e-05,E0,hcp,-22.500097337927016 +0,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.929005477540049,0.000546082527307499,4.0,1.0,27.92300971872713,-27.92300971872713,dB,hcp,3.5526787990099487 +1,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.929005477540049,0.000546082527307499,16.0,1.0,1.1177908570258903,-1.1177908570258903,dB,hcp,4.873909504969801 +2,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.929005477540049,0.000546082527307499,36.0,1.0,0.4944102401199306,0.4944102401199306,dB,hcp,4.95337498535708 +3,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.929005477540049,0.000546082527307499,128.0,1.0,0.041777094480642624,-0.041777094480642624,dB,hcp,4.9269462822647405 +4,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.929005477540049,0.000546082527307499,162.0,1.0,0.27678666516784994,-0.27678666516784994,dB,hcp,4.915362647652826 +5,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.929005477540049,0.000546082527307499,243.0,1.0,0.08883119440153715,-0.08883119440153715,dB,hcp,4.9246269831022325 +6,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.929005477540049,0.000546082527307499,363.0,1.0,0.2363234306755227,0.2363234306755227,dB,hcp,4.940653872382756 +7,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.929005477540049,0.000546082527307499,507.0,1.0,0.2330746303941485,0.2330746303941485,dB,hcp,4.940493738838933 +8,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.929005477540049,0.000546082527307499,900.0,1.0,0.04065353499394112,-0.04065353499394112,dB,hcp,4.927001662573384 +9,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.929005477540049,0.000546082527307499,1156.0,1.0,0.02078151037379601,-0.02078151037379601,dB,hcp,4.927981155755409 +10,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.929005477540049,0.000546082527307499,1300.0,1.0,0.0566327212696411,-0.0566327212696411,dB,hcp,4.926214047606589 +11,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.929005477540049,0.000546082527307499,1624.0,1.0,0.13113560511552744,-0.13113560511552744,dB,hcp,4.9225417963809 +12,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.929005477540049,0.000546082527307499,2425.0,1.0,0.03072767420669894,0.03072767420669894,dB,hcp,4.930520046284817 +13,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.929005477540049,0.000546082527307499,2909.0,1.0,0.015638048388455415,0.015638048388455415,dB,hcp,4.929776277801697 +14,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.929005477540049,0.000546082527307499,4062.0,1.0,0.019124406262073054,0.019124406262073054,dB,hcp,4.929948120572254 +15,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.929005477540049,0.000546082527307499,4738.0,1.0,0.0796867954404427,-0.0796867954404427,dB,hcp,4.925077711027914 +16,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.929005477540049,0.000546082527307499,6307.0,1.0,0.07248712568097951,-0.07248712568097951,dB,hcp,4.9254325831447225 +17,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.929005477540049,0.000546082527307499,7207.0,1.0,0.02784789909018117,0.02784789909018117,dB,hcp,4.930378102011584 +18,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.929005477540049,0.000546082527307499,9256.0,1.0,0.08890047703430888,0.08890047703430888,dB,hcp,4.93338738692263 +19,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.929005477540049,0.000546082527307499,11637.0,1.0,0.08357420152036286,0.08357420152036286,dB,hcp,4.933124854510798 +20,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.929005477540049,0.000546082527307499,14449.0,1.0,0.061719577461310064,0.061719577461310064,dB,hcp,4.932047638893832 +21,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.929005477540049,0.000546082527307499,17650.0,1.0,0.09747724692374947,0.09747724692374947,dB,hcp,4.933810136380276 +22,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.929005477540049,0.000546082527307499,23287.0,1.0,0.0578745733840942,0.0578745733840942,dB,hcp,4.931858118432254 +23,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.929005477540049,0.000546082527307499,27612.0,1.0,0.03377198987553251,0.03377198987553251,dB,hcp,4.930670100770889 +24,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.929005477540049,0.000546082527307499,35113.0,1.0,0.01478088591488144,0.01478088591488144,dB,hcp,4.929734028216423 +25,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.929005477540049,0.000546082527307499,43862.0,1.0,0.03344168224086072,0.03344168224086072,dB,hcp,4.930653819889482 +26,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.929005477540049,0.000546082527307499,53955.0,1.0,0.07991480335392137,0.07991480335392137,dB,hcp,4.9329444825747295 +27,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.929005477540049,0.000546082527307499,69712.0,1.0,0.07401871748424674,0.07401871748424674,dB,hcp,4.932653864179253 +28,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.929005477540049,0.000546082527307499,83317.0,1.0,0.002673590650686527,0.002673590650686527,dB,hcp,4.929137258969669 +29,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.929005477540049,0.000546082527307499,104062.0,1.0,0.003909202040863604,0.003909202040863604,dB,hcp,4.929198162322772 +0,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.5498043508091,1.33188344652477e-05,4.0,1.0,2.387404613214327,2.387404613214327,v0,hcp,29.231403696943985 +1,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.5498043508091,1.33188344652477e-05,16.0,1.0,0.6475740571234231,-0.6475740571234231,v0,hcp,28.364923224473767 +2,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.5498043508091,1.33188344652477e-05,36.0,1.0,0.39512499352322,-0.39512499352322,v0,hcp,28.43699693821707 +3,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.5498043508091,1.33188344652477e-05,128.0,1.0,0.0037905214136383382,-0.0037905214136383382,v0,hcp,28.548722164361628 +4,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.5498043508091,1.33188344652477e-05,162.0,1.0,0.04626041345452683,0.04626041345452683,v0,hcp,28.563011608342247 +5,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.5498043508091,1.33188344652477e-05,243.0,1.0,0.025689636437552208,0.025689636437552208,v0,hcp,28.557138691750456 +6,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.5498043508091,1.33188344652477e-05,363.0,1.0,0.006678382001178999,0.006678382001178999,v0,hcp,28.551711015804237 +7,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.5498043508091,1.33188344652477e-05,507.0,1.0,0.013602060055687256,0.013602060055687256,v0,hcp,28.553687712342683 +8,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.5498043508091,1.33188344652477e-05,900.0,1.0,0.0025522364619415218,0.0025522364619415218,v0,hcp,28.550533009325555 +9,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.5498043508091,1.33188344652477e-05,1156.0,1.0,0.005810534340693098,0.005810534340693098,v0,hcp,28.551463246995105 +10,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.5498043508091,1.33188344652477e-05,1300.0,1.0,0.0024548114727208567,0.0024548114727208567,v0,hcp,28.550505194681744 +11,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.5498043508091,1.33188344652477e-05,1624.0,1.0,0.0007076792687743858,-0.0007076792687743858,v0,hcp,28.549602309762435 +12,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.5498043508091,1.33188344652477e-05,2425.0,1.0,0.006206292508996863,0.006206292508996863,v0,hcp,28.551576235177855 +13,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.5498043508091,1.33188344652477e-05,2909.0,1.0,0.003423381187243788,0.003423381187243788,v0,hcp,28.550781719440238 +14,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.5498043508091,1.33188344652477e-05,4062.0,1.0,0.00013013120490297202,-0.00013013120490297202,v0,hcp,28.5497671986047 +15,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.5498043508091,1.33188344652477e-05,4738.0,1.0,0.011626257802034195,0.011626257802034195,v0,hcp,28.553123624664906 +16,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.5498043508091,1.33188344652477e-05,6307.0,1.0,0.0007643384001311777,0.0007643384001311777,v0,hcp,28.550022567926924 +17,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.5498043508091,1.33188344652477e-05,7207.0,1.0,0.0004690373848447701,0.0004690373848447701,v0,hcp,28.549938260064806 +18,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.5498043508091,1.33188344652477e-05,9256.0,1.0,0.0003864920187278407,0.0003864920187278407,v0,hcp,28.54991469352428 +19,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.5498043508091,1.33188344652477e-05,11637.0,1.0,0.0008653665227108526,0.0008653665227108526,v0,hcp,28.55005141125825 +20,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.5498043508091,1.33188344652477e-05,14449.0,1.0,0.0006574490127663582,0.0006574490127663582,v0,hcp,28.54999205121595 +21,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.5498043508091,1.33188344652477e-05,17650.0,1.0,0.0004064830544424865,0.0004064830544424865,v0,hcp,28.549920400925867 +22,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.5498043508091,1.33188344652477e-05,23287.0,1.0,0.0001946402877172059,0.0001946402877172059,v0,hcp,28.549859920230432 +23,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.5498043508091,1.33188344652477e-05,27612.0,1.0,0.00038496720474696076,0.00038496720474696076,v0,hcp,28.549914258192874 +24,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.5498043508091,1.33188344652477e-05,35113.0,1.0,5.421183130219025e-05,5.421183130219025e-05,v0,hcp,28.549819828180876 +25,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.5498043508091,1.33188344652477e-05,43862.0,1.0,4.1942529401627495e-05,4.1942529401627495e-05,v0,hcp,28.549816325319185 +26,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.5498043508091,1.33188344652477e-05,53955.0,1.0,5.7949957755511574e-05,5.7949957755511574e-05,v0,hcp,28.549820895408658 +27,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.5498043508091,1.33188344652477e-05,69712.0,1.0,1.3767131933957285e-05,1.3767131933957285e-05,v0,hcp,28.54980828129833 +28,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.5498043508091,1.33188344652477e-05,83317.0,1.0,0.00023059365049203087,0.00023059365049203087,v0,hcp,28.54987018484516 +29,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.5498043508091,1.33188344652477e-05,104062.0,1.0,3.273755040859552e-05,3.273755040859552e-05,v0,hcp,28.54981369731569 +0,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,64.0,1.0,2.1022925150977896,2.1022925150977896,B,bcc,167.3263933919619 +1,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,216.0,1.0,1.2863036634694311,1.2863036634694311,B,bcc,165.9891416199624 +2,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,512.0,1.0,0.3455672073711671,0.3455672073711671,B,bcc,164.44745206085696 +3,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,1000.0,1.0,1.4271639556276048,-1.4271639556276048,B,bcc,161.54228015284852 +4,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,1728.0,1.0,0.0048233054795811465,-0.0048233054795811465,B,bcc,163.87322811984794 +5,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,2744.0,1.0,0.21594941570074372,0.21594941570074372,B,bcc,164.23503295580662 +6,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,4096.0,1.0,0.004893777700477218,0.004893777700477218,B,bcc,163.88915258581983 +7,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,5832.0,1.0,0.001287761710600082,0.001287761710600082,B,bcc,163.88324300597358 +8,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,8000.0,1.0,0.08615514596620684,-0.08615514596620684,B,bcc,163.7399405784879 +9,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,10648.0,1.0,0.015288146161576944,-0.015288146161576944,B,bcc,163.8560782204127 +10,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,13824.0,1.0,0.08185707854575958,0.08185707854575958,B,bcc,164.0152809149372 +11,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,17576.0,1.0,0.03350739741693714,0.03350739741693714,B,bcc,163.93604490989114 +12,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,21952.0,1.0,0.039006938836812034,-0.039006938836812034,B,bcc,163.81720759433574 +13,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,27000.0,1.0,0.015214448531122204,0.015214448531122204,B,bcc,163.90606621806978 +14,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,32768.0,1.0,0.02924456934411668,0.02924456934411668,B,bcc,163.92905893896432 +15,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,39304.0,1.0,0.005161929268936731,0.005161929268936731,B,bcc,163.88959203564733 +16,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,46656.0,1.0,0.04400327790863333,-0.04400327790863333,B,bcc,163.8090195372759 +17,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,54872.0,1.0,0.03968603369057791,-0.03968603369057791,B,bcc,163.81609468599785 +18,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,64000.0,1.0,0.0028852161288212557,-0.0028852161288212557,B,bcc,163.8764042826269 +19,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,74088.0,1.0,0.018271803990972883,0.018271803990972883,B,bcc,163.91107664682522 +20,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,85184.0,1.0,0.012933154539340491,0.012933154539340491,B,bcc,163.90232760763794 +21,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,97336.0,1.0,0.027003048643696712,-0.027003048643696712,B,bcc,163.83687970554115 +22,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,110592.0,1.0,0.011656416072756956,-0.011656416072756956,B,bcc,163.86202994081552 +23,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,125000.0,1.0,0.011892677838615529,-0.011892677838615529,B,bcc,163.8616427523577 +24,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,140608.0,1.0,0.017570937641741502,0.017570937641741502,B,bcc,163.90992805911404 +25,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,157464.0,1.0,0.010083490452679613,0.010083490452679613,B,bcc,163.8976575458572 +26,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,175616.0,1.0,0.01170307771942156,-0.01170307771942156,B,bcc,163.86195347118047 +27,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,195112.0,1.0,0.01096797884455063,-0.01096797884455063,B,bcc,163.8631581595424 +28,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,216000.0,1.0,0.004630509515636245,-0.004630509515636245,B,bcc,163.87354407605727 +29,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,238328.0,1.0,0.0003755885150155145,-0.0003755885150155145,B,bcc,163.88051708878461 +30,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,262144.0,1.0,0.01331611011300468,0.01331611011300468,B,bcc,163.90295519956945 +31,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,287496.0,1.0,0.0044333211027107345,0.0044333211027107345,B,bcc,163.88839798433224 +32,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,314432.0,1.0,0.0028288251344394037,0.0028288251344394037,B,bcc,163.8857685181668 +33,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,163.881132607497,0.00128426894202378,343000.0,1.0,0.0030107098400717104,-0.0030107098400717104,B,bcc,163.87619862211156 +0,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,64.0,1.0,3.3443643393659017,3.3443643393659017,E0,bcc,-5.345311687891435 +1,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,216.0,1.0,0.6711556551841892,0.6711556551841892,E0,bcc,-5.207044509849619 +2,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,512.0,1.0,0.2490543480367131,-0.2490543480367131,E0,bcc,-5.1594482106515445 +3,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,1000.0,1.0,0.034522468754273665,-0.034522468754273665,E0,bcc,-5.170544507668652 +4,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,1728.0,1.0,0.008245178561899994,0.008245178561899994,E0,bcc,-5.172756591573992 +5,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,2744.0,1.0,0.011143518869677054,-0.011143518869677054,E0,bcc,-5.171753744136142 +6,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,4096.0,1.0,0.02439058180201109,-0.02439058180201109,E0,bcc,-5.171068562309585 +7,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,5832.0,1.0,0.0054947050661439045,-0.0054947050661439045,E0,bcc,-5.172045919434135 +8,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,8000.0,1.0,0.0036470901819021656,0.0036470901819021656,E0,bcc,-5.172518763263598 +9,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,10648.0,1.0,0.0008630560806210933,-0.0008630560806210933,E0,bcc,-5.172285483609838 +10,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,13824.0,1.0,0.0031135326033624685,-0.0031135326033624685,E0,bcc,-5.172169081534725 +11,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,17576.0,1.0,0.0016214156505829106,-0.0016214156505829106,E0,bcc,-5.172246258749355 +12,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,21952.0,1.0,0.0004291230212225773,0.0004291230212225773,E0,bcc,-5.172352319378775 +13,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,27000.0,1.0,0.0002895586987694394,-0.0002895586987694394,E0,bcc,-5.172315146787678 +14,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,32768.0,1.0,0.0004009173982075273,-0.0004009173982075273,E0,bcc,-5.172309386948122 +15,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,39304.0,1.0,0.0004361638771350661,-0.0004361638771350661,E0,bcc,-5.172307563883875 +16,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,46656.0,1.0,0.001037791265923184,-0.001037791265923184,E0,bcc,-5.172276445729212 +17,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,54872.0,1.0,0.001004043291783522,-0.001004043291783522,E0,bcc,-5.172278191285844 +18,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,64000.0,1.0,2.5133932155197176e-05,-2.5133932155197176e-05,E0,bcc,-5.172328823709536 +19,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,74088.0,1.0,0.0002816098973620811,0.0002816098973620811,E0,bcc,-5.172344689513033 +20,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,85184.0,1.0,3.0743575604030186e-05,-3.0743575604030186e-05,E0,bcc,-5.1723285335602585 +21,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,97336.0,1.0,0.0002309082800130521,-0.0002309082800130521,E0,bcc,-5.172318180380955 +22,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,110592.0,1.0,0.0002119790632780931,-0.0002119790632780931,E0,bcc,-5.1723191594625355 +23,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,125000.0,1.0,0.0004119987746537957,-0.0004119987746537957,E0,bcc,-5.17230881378275 +24,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,140608.0,1.0,0.00015677311051784883,-0.00015677311051784883,E0,bcc,-5.172322014896659 +25,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,157464.0,1.0,2.448479819458499e-05,2.448479819458499e-05,E0,bcc,-5.172331390154072 +26,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,175616.0,1.0,9.986777710876247e-05,9.986777710876247e-05,E0,bcc,-5.1723352892106 +27,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,195112.0,1.0,8.62113497073634e-05,-8.62113497073634e-05,E0,bcc,-5.1723256645838696 +28,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,216000.0,1.0,0.00019728358810814785,-0.00019728358810814785,E0,bcc,-5.172319919561024 +29,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,238328.0,1.0,0.00020495278822262023,-0.00020495278822262023,E0,bcc,-5.172319522884676 +30,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,262144.0,1.0,7.382057222224558e-06,7.382057222224558e-06,E0,bcc,-5.172330505543849 +31,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,287496.0,1.0,2.2456869515127648e-05,2.2456869515127648e-05,E0,bcc,-5.172331285262907 +32,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,314432.0,1.0,6.749102325624087e-06,6.749102325624087e-06,E0,bcc,-5.172330472805333 +33,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.1723301237194805,3.5222286030123796e-07,343000.0,1.0,3.579797786435878e-06,3.579797786435878e-06,E0,bcc,-5.17233030887844 +0,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,64.0,1.0,5.633484576669624,5.633484576669624,dB,bcc,5.7956389574058935 +1,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,216.0,1.0,0.5573271419543735,-0.5573271419543735,dB,bcc,5.455976683476263 +2,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,512.0,1.0,0.3055684029244177,0.3055684029244177,dB,bcc,5.503319919914153 +3,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,1000.0,1.0,8.673862275946863,8.673862275946863,dB,bcc,5.962450944246768 +4,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,1728.0,1.0,0.8172111182074495,0.8172111182074495,dB,bcc,5.531391477572701 +5,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,2744.0,1.0,0.09782936603610996,0.09782936603610996,dB,bcc,5.4919222039343305 +6,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,4096.0,1.0,0.5446227920538409,0.5446227920538409,dB,bcc,5.516435769837401 +7,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,5832.0,1.0,0.4557578335446211,0.4557578335446211,dB,bcc,5.511560145242148 +8,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,8000.0,1.0,0.3249303914613206,0.3249303914613206,dB,bcc,5.504382226014411 +9,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,10648.0,1.0,0.6873285255998108,-0.6873285255998108,dB,bcc,5.448844086396922 +10,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,13824.0,1.0,0.7337302189655651,0.7337302189655651,dB,bcc,5.526811252336503 +11,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,17576.0,1.0,0.15562361843518396,0.15562361843518396,dB,bcc,5.4950931172300574 +12,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,21952.0,1.0,0.5632814943854283,0.5632814943854283,dB,bcc,5.5174594897550095 +13,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,27000.0,1.0,0.3419281425558195,0.3419281425558195,dB,bcc,5.505314816933156 +14,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,32768.0,1.0,0.2880118176727279,-0.2880118176727279,dB,bcc,5.470752816172143 +15,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,39304.0,1.0,0.4512235522076558,0.4512235522076558,dB,bcc,5.51131136941443 +16,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,46656.0,1.0,0.04520177191830508,0.04520177191830508,dB,bcc,5.489034762173548 +17,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,54872.0,1.0,0.3414548816216235,-0.3414548816216235,dB,bcc,5.467820633212671 +18,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,64000.0,1.0,0.01746546377547035,-0.01746546377547035,dB,bcc,5.485596489981777 +19,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,74088.0,1.0,0.04089736920665657,-0.04089736920665657,dB,bcc,5.484310885663152 +20,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,85184.0,1.0,0.032237434645501904,0.032237434645501904,dB,bcc,5.48832346671211 +21,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,97336.0,1.0,0.2792173106489875,0.2792173106489875,dB,bcc,5.501874152811291 +22,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,110592.0,1.0,0.2930744298260667,-0.2930744298260667,dB,bcc,5.470475053184964 +23,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,125000.0,1.0,0.17647613147578547,-0.17647613147578547,dB,bcc,5.476872282652441 +24,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,140608.0,1.0,0.03135999518967,0.03135999518967,dB,bcc,5.488275325516036 +25,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,157464.0,1.0,0.1279013718225598,0.1279013718225598,dB,bcc,5.4935721209938855 +26,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,175616.0,1.0,0.2363898772488977,0.2363898772488977,dB,bcc,5.499524402233111 +27,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,195112.0,1.0,0.2139429362669953,0.2139429362669953,dB,bcc,5.498292838528186 +28,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,216000.0,1.0,0.08496462071824941,-0.08496462071824941,dB,bcc,5.481893111785579 +29,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,238328.0,1.0,0.029410807070607725,-0.029410807070607725,dB,bcc,5.484941102182744 +30,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,262144.0,1.0,0.04753190228490181,0.04753190228490181,dB,bcc,5.489162606051676 +31,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,287496.0,1.0,0.030291377956234638,0.030291377956234638,dB,bcc,5.488216695246539 +32,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,314432.0,1.0,0.025345834961403343,-0.025345834961403343,dB,bcc,5.485164129102771 +33,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.4865547422128,0.00026332499547612097,343000.0,1.0,0.0019237895009284573,0.0019237895009284573,dB,bcc,5.486660291976894 +0,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,64.0,1.0,0.8265051184808772,-0.8265051184808772,v0,bcc,15.2910355915676 +1,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,216.0,1.0,0.27013223752503696,-0.27013223752503696,v0,bcc,15.376819777503998 +2,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,512.0,1.0,0.0004143507983993896,-0.0004143507983993896,v0,bcc,15.418406149049606 +3,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,1000.0,1.0,0.042000532055032166,0.042000532055032166,v0,bcc,15.424945875053 +4,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,1728.0,1.0,0.03291011151016249,0.03291011151016249,v0,bcc,15.423544271285179 +5,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,2744.0,1.0,0.003961333685022436,0.003961333685022436,v0,bcc,15.419080812650535 +6,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,4096.0,1.0,0.019517144684308717,0.019517144684308717,v0,bcc,15.421479280708256 +7,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,5832.0,1.0,0.0036947469758057453,-0.0036947469758057453,v0,bcc,15.417900362147947 +8,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,8000.0,1.0,0.0032718943182565275,0.0032718943182565275,v0,bcc,15.418974511648356 +9,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,10648.0,1.0,0.005246524539568936,0.005246524539568936,v0,bcc,15.419278969417345 +10,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,13824.0,1.0,0.004222499593126039,-0.004222499593126039,v0,bcc,15.417818990768778 +11,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,17576.0,1.0,0.003101279855850293,0.003101279855850293,v0,bcc,15.418948205508595 +12,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,21952.0,1.0,0.0024064280508683984,0.0024064280508683984,v0,bcc,15.418841069991252 +13,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,27000.0,1.0,0.0015511583072149676,0.0015511583072149676,v0,bcc,15.418709200482105 +14,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,32768.0,1.0,0.00030926291882274714,0.00030926291882274714,v0,bcc,15.418517719213774 +15,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,39304.0,1.0,0.002889866281275757,-0.002889866281275757,v0,bcc,15.418024462436652 +16,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,46656.0,1.0,0.0006965805422044349,-0.0006965805422044349,v0,bcc,15.418362633541125 +17,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,54872.0,1.0,0.0025766516060705433,0.0025766516060705433,v0,bcc,15.418867315859105 +18,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,64000.0,1.0,0.0013931353716498136,0.0013931353716498136,v0,bcc,15.418684835763134 +19,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,74088.0,1.0,0.00020849252377087775,0.00020849252377087775,v0,bcc,15.418502181960607 +20,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,85184.0,1.0,0.0007958159074892535,-0.0007958159074892535,v0,bcc,15.418347332966066 +21,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,97336.0,1.0,0.0006646029162941633,-0.0006646029162941633,v0,bcc,15.418367564001795 +22,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,110592.0,1.0,0.0007997879064756609,0.0007997879064756609,v0,bcc,15.418593350662007 +23,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,125000.0,1.0,0.0012419036357801114,0.0012419036357801114,v0,bcc,15.418661518143256 +24,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,140608.0,1.0,0.0003259895756552529,0.0003259895756552529,v0,bcc,15.418520298208342 +25,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,157464.0,1.0,0.00041173019439075264,-0.00041173019439075264,v0,bcc,15.418406553106651 +26,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,175616.0,1.0,0.0006612551277911282,-0.0006612551277911282,v0,bcc,15.418368080179565 +27,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,195112.0,1.0,0.0007039936173828005,-0.0007039936173828005,v0,bcc,15.418361490558352 +28,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,216000.0,1.0,0.00024885463350755567,0.00024885463350755567,v0,bcc,15.418508405180399 +29,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,238328.0,1.0,0.0005335498556485943,0.0005335498556485943,v0,bcc,15.41855230082792 +30,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,262144.0,1.0,0.00016037815149600032,-0.00016037815149600032,v0,bcc,15.418445307746069 +31,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,287496.0,1.0,0.00010076689791995176,-0.00010076689791995176,v0,bcc,15.41845449888934 +32,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,314432.0,1.0,2.5627412907887105e-05,-2.5627412907887105e-05,v0,bcc,15.41846608424832 +33,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.4184700356033,3.0776643448867e-06,343000.0,1.0,2.513969040999955e-05,2.513969040999955e-05,v0,bcc,15.418473911758936 +0,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,166.127264414546,0.00376532825340366,4.0,1.0,32.871290881370605,-32.871290881370605,B,hcp,111.51908809557692 +1,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,166.127264414546,0.00376532825340366,16.0,1.0,1.1189455471520044,1.1189455471520044,B,hcp,167.986138042318 +2,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,166.127264414546,0.00376532825340366,36.0,1.0,2.7840687266689392,-2.7840687266689392,B,hcp,161.50216719951 +3,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,166.127264414546,0.00376532825340366,72.0,1.0,2.237263942664525,2.237263942664525,B,hcp,169.8439698002276 +4,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,166.127264414546,0.00376532825340366,162.0,1.0,0.7451048838035551,0.7451048838035551,B,hcp,167.36508677502803 +5,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,166.127264414546,0.00376532825340366,507.0,1.0,0.092550870227601,-0.092550870227601,B,hcp,165.97351218564503 +6,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,166.127264414546,0.00376532825340366,900.0,1.0,0.17070823381863412,0.17070823381863412,B,hcp,166.4108573335193 +7,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,166.127264414546,0.00376532825340366,1156.0,1.0,0.11210847026909848,0.11210847026909848,B,hcp,166.31350714938102 +8,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,166.127264414546,0.00376532825340366,1300.0,1.0,0.08583671483206923,0.08583671483206923,B,hcp,166.26986260075984 +9,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,166.127264414546,0.00376532825340366,1624.0,1.0,0.03342647093092292,-0.03342647093092292,B,hcp,166.0717339327981 +10,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,166.127264414546,0.00376532825340366,2425.0,1.0,0.10806629914422458,-0.10806629914422458,B,hcp,165.94773682802366 +11,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,166.127264414546,0.00376532825340366,2909.0,1.0,0.07632147643786262,0.07632147643786262,B,hcp,166.25405519551305 +12,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,166.127264414546,0.00376532825340366,4062.0,1.0,0.17648228837977134,0.17648228837977134,B,hcp,166.42044961240754 +13,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,166.127264414546,0.00376532825340366,4738.0,1.0,0.023575113012375217,-0.023575113012375217,B,hcp,166.0880997242159 +14,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,166.127264414546,0.00376532825340366,6307.0,1.0,0.015630561007020045,-0.015630561007020045,B,hcp,166.10129779113242 +15,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,166.127264414546,0.00376532825340366,7207.0,1.0,0.09120975703943758,0.09120975703943758,B,hcp,166.27878868879478 +16,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,166.127264414546,0.00376532825340366,9256.0,1.0,0.00884948337369878,-0.00884948337369878,B,hcp,166.1125630099025 +17,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,166.127264414546,0.00376532825340366,11637.0,1.0,0.0242175569483034,-0.0242175569483034,B,hcp,166.08703244967975 +18,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,166.127264414546,0.00376532825340366,14449.0,1.0,0.060706822518112484,0.060706822518112484,B,hcp,166.22811499810834 +19,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,166.127264414546,0.00376532825340366,17650.0,1.0,0.007090108548492067,-0.007090108548492067,B,hcp,166.11548581117037 +20,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,166.127264414546,0.00376532825340366,23287.0,1.0,0.0013477361145934116,-0.0013477361145934116,B,hcp,166.12502545740733 +21,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,166.127264414546,0.00376532825340366,27612.0,1.0,0.016261338481558592,0.016261338481558592,B,hcp,166.15427893132258 +22,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,166.127264414546,0.00376532825340366,35113.0,1.0,0.009814568450639806,0.009814568450639806,B,hcp,166.14356908862715 +23,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,166.127264414546,0.00376532825340366,43862.0,1.0,2.2046784365859595e-05,-2.2046784365859595e-05,B,hcp,166.12722778882625 +24,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,166.127264414546,0.00376532825340366,53955.0,1.0,0.011117294958481938,0.011117294958481938,B,hcp,166.14573327253743 +25,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,166.127264414546,0.00376532825340366,69712.0,1.0,0.004716031738128088,0.004716031738128088,B,hcp,166.13509902906148 +26,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,166.127264414546,0.00376532825340366,83317.0,1.0,2.776966633740861e-05,-2.776966633740861e-05,B,hcp,166.12721828155898 +0,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-10.367116347046599,1.24990657517512e-05,4.0,1.0,15.415042997247888,-15.415042997247888,E0,hcp,-8.769020904574651 +1,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-10.367116347046599,1.24990657517512e-05,16.0,1.0,1.6913505050952151,1.6913505050952151,E0,hcp,-10.54246062174618 +2,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-10.367116347046599,1.24990657517512e-05,36.0,1.0,0.6241217429842839,-0.6241217429842839,E0,hcp,-10.302412919804203 +3,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-10.367116347046599,1.24990657517512e-05,72.0,1.0,0.8137181883722632,0.8137181883722632,E0,hcp,-10.451475458372233 +4,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-10.367116347046599,1.24990657517512e-05,162.0,1.0,0.2146711963422845,0.2146711963422845,E0,hcp,-10.389371559735 +5,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-10.367116347046599,1.24990657517512e-05,507.0,1.0,0.024126923274255054,0.024126923274255054,E0,hcp,-10.369617613253403 +6,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-10.367116347046599,1.24990657517512e-05,900.0,1.0,0.06541366934603356,0.06541366934603356,E0,hcp,-10.373897858254574 +7,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-10.367116347046599,1.24990657517512e-05,1156.0,1.0,0.005192236743877864,0.005192236743877864,E0,hcp,-10.36765463227085 +8,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-10.367116347046599,1.24990657517512e-05,1300.0,1.0,0.015154936951010473,0.015154936951010473,E0,hcp,-10.368687476992633 +9,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-10.367116347046599,1.24990657517512e-05,1624.0,1.0,0.008510824015625017,-0.008510824015625017,E0,hcp,-10.366234020018807 +10,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-10.367116347046599,1.24990657517512e-05,2425.0,1.0,0.018851634786433456,0.018851634786433456,E0,hcp,-10.369070717958227 +11,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-10.367116347046599,1.24990657517512e-05,2909.0,1.0,0.01712544144761565,0.01712544144761565,E0,hcp,-10.368891761486418 +12,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-10.367116347046599,1.24990657517512e-05,4062.0,1.0,0.0007243191614388722,0.0007243191614388722,E0,hcp,-10.367191438056787 +13,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-10.367116347046599,1.24990657517512e-05,4738.0,1.0,0.0018191504030541413,0.0018191504030541413,E0,hcp,-10.367304940485411 +14,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-10.367116347046599,1.24990657517512e-05,6307.0,1.0,0.00656848658094213,0.00656848658094213,E0,hcp,-10.367797309692683 +15,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-10.367116347046599,1.24990657517512e-05,7207.0,1.0,0.0061379717505159245,0.0061379717505159245,E0,hcp,-10.367752677719324 +16,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-10.367116347046599,1.24990657517512e-05,9256.0,1.0,0.0005935782019017856,-0.0005935782019017856,E0,hcp,-10.367054810103797 +17,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-10.367116347046599,1.24990657517512e-05,11637.0,1.0,0.0009015807853398289,0.0009015807853398289,E0,hcp,-10.367209814975578 +18,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-10.367116347046599,1.24990657517512e-05,14449.0,1.0,0.0018932134856341149,0.0018932134856341149,E0,hcp,-10.36731261869135 +19,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-10.367116347046599,1.24990657517512e-05,17650.0,1.0,0.00033940907815017734,-0.00033940907815017734,E0,hcp,-10.367081160112576 +20,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-10.367116347046599,1.24990657517512e-05,23287.0,1.0,0.001485079599879944,0.001485079599879944,E0,hcp,-10.367270306976565 +21,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-10.367116347046599,1.24990657517512e-05,27612.0,1.0,2.8451163047423042e-05,2.8451163047423042e-05,E0,hcp,-10.367119296611774 +22,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-10.367116347046599,1.24990657517512e-05,35113.0,1.0,0.000923655037537824,0.000923655037537824,E0,hcp,-10.367212103438986 +23,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-10.367116347046599,1.24990657517512e-05,43862.0,1.0,9.700401666420088e-05,-9.700401666420088e-05,E0,hcp,-10.36710629052733 +24,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-10.367116347046599,1.24990657517512e-05,53955.0,1.0,0.0006674019685847099,0.0006674019685847099,E0,hcp,-10.367185537385184 +25,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-10.367116347046599,1.24990657517512e-05,69712.0,1.0,0.0002840099822063582,0.0002840099822063582,E0,hcp,-10.367145790691893 +26,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-10.367116347046599,1.24990657517512e-05,83317.0,1.0,0.00017294514045713047,0.00017294514045713047,E0,hcp,-10.367134276470528 +0,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.5087329375805485,0.00122556557079677,4.0,1.0,0.7389880424713138,-0.7389880424713138,dB,hcp,5.4680240598801495 +1,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.5087329375805485,0.00122556557079677,16.0,1.0,1.4236990865943515,1.4236990865943515,dB,hcp,5.587160718095805 +2,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.5087329375805485,0.00122556557079677,36.0,1.0,0.9677770331667468,-0.9677770331667468,dB,hcp,5.455420685392152 +3,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.5087329375805485,0.00122556557079677,72.0,1.0,0.9368311385803464,0.9368311385803464,dB,hcp,5.560340463081034 +4,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.5087329375805485,0.00122556557079677,162.0,1.0,0.4503949631779448,0.4503949631779448,dB,hcp,5.533543993266336 +5,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.5087329375805485,0.00122556557079677,507.0,1.0,0.4635737800883663,0.4635737800883663,dB,hcp,5.534269979094264 +6,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.5087329375805485,0.00122556557079677,900.0,1.0,0.3628961268611122,0.3628961268611122,dB,hcp,5.528723916050152 +7,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.5087329375805485,0.00122556557079677,1156.0,1.0,0.03585487538894973,-0.03585487538894973,dB,hcp,5.506757788250269 +8,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.5087329375805485,0.00122556557079677,1300.0,1.0,1.6416346646443016,1.6416346646443016,dB,hcp,5.599166207066549 +9,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.5087329375805485,0.00122556557079677,1624.0,1.0,0.04486021944922339,-0.04486021944922339,dB,hcp,5.506261707895878 +10,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.5087329375805485,0.00122556557079677,2425.0,1.0,0.7508674441331015,0.7508674441331015,dB,hcp,5.550096219793078 +11,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.5087329375805485,0.00122556557079677,2909.0,1.0,0.042895627404985884,0.042895627404985884,dB,hcp,5.511095943136189 +12,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.5087329375805485,0.00122556557079677,4062.0,1.0,0.8407306219370988,-0.8407306219370988,dB,hcp,5.462419332893574 +13,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.5087329375805485,0.00122556557079677,4738.0,1.0,0.289136673339606,0.289136673339606,dB,hcp,5.524660704739431 +14,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.5087329375805485,0.00122556557079677,6307.0,1.0,0.13166940112819714,-0.13166940112819714,dB,hcp,5.501479621911884 +15,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.5087329375805485,0.00122556557079677,7207.0,1.0,0.004381306706754938,0.004381306706754938,dB,hcp,5.5089742920662 +16,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.5087329375805485,0.00122556557079677,9256.0,1.0,0.4145633679142618,0.4145633679142618,dB,hcp,5.531570126375985 +17,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.5087329375805485,0.00122556557079677,11637.0,1.0,0.27175064320395675,0.27175064320395675,dB,hcp,5.523702954770812 +18,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.5087329375805485,0.00122556557079677,14449.0,1.0,0.10422938589411104,-0.10422938589411104,dB,hcp,5.502991219069162 +19,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.5087329375805485,0.00122556557079677,17650.0,1.0,0.034779258474235936,0.034779258474235936,dB,hcp,5.510648834047566 +20,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.5087329375805485,0.00122556557079677,23287.0,1.0,0.07719281506731612,0.07719281506731612,dB,hcp,5.512985283609608 +21,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.5087329375805485,0.00122556557079677,27612.0,1.0,0.30820841840380525,0.30820841840380525,dB,hcp,5.525711316241555 +22,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.5087329375805485,0.00122556557079677,35113.0,1.0,0.1975094264389254,0.1975094264389254,dB,hcp,5.519613204409616 +23,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.5087329375805485,0.00122556557079677,43862.0,1.0,0.04303560246829701,-0.04303560246829701,dB,hcp,5.506362221172491 +24,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.5087329375805485,0.00122556557079677,53955.0,1.0,0.05034887143000138,0.05034887143000138,dB,hcp,5.511506522444713 +25,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.5087329375805485,0.00122556557079677,69712.0,1.0,0.006569243574761657,0.006569243574761657,dB,hcp,5.5090948196651 +26,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.5087329375805485,0.00122556557079677,83317.0,1.0,0.03769034643121545,0.03769034643121545,dB,hcp,5.510809198108693 +0,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,30.7355189681397,8.956690609981079e-05,4.0,1.0,14.264611213865953,14.264611213865953,v0,hcp,35.11982125350885 +1,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,30.7355189681397,8.956690609981079e-05,16.0,1.0,0.5108226573725461,-0.5108226573725461,v0,hcp,30.57851497338941 +2,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,30.7355189681397,8.956690609981079e-05,36.0,1.0,1.3130888255146178,1.3130888255146178,v0,hcp,31.139103633174273 +3,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,30.7355189681397,8.956690609981079e-05,72.0,1.0,0.5202824985988791,-0.5202824985988791,v0,hcp,30.57560744209493 +4,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,30.7355189681397,8.956690609981079e-05,162.0,1.0,0.13168483104815856,-0.13168483104815856,v0,hcp,30.69504495191473 +5,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,30.7355189681397,8.956690609981079e-05,507.0,1.0,0.046899689154056234,0.046899689154056234,v0,hcp,30.749933830995644 +6,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,30.7355189681397,8.956690609981079e-05,900.0,1.0,0.03204245060882606,-0.03204245060882606,v0,hcp,30.72567055465497 +7,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,30.7355189681397,8.956690609981079e-05,1156.0,1.0,0.0340844039279974,-0.0340844039279974,v0,hcp,30.725042949705234 +8,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,30.7355189681397,8.956690609981079e-05,1300.0,1.0,0.05644101329570396,-0.05644101329570396,v0,hcp,30.71817152979239 +9,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,30.7355189681397,8.956690609981079e-05,1624.0,1.0,0.0006535743708332813,0.0006535743708332813,v0,hcp,30.735719847614412 +10,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,30.7355189681397,8.956690609981079e-05,2425.0,1.0,0.003507896361433922,-0.003507896361433922,v0,hcp,30.734440797988146 +11,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,30.7355189681397,8.956690609981079e-05,2909.0,1.0,0.014109385336666141,-0.014109385336666141,v0,hcp,30.731182375333265 +12,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,30.7355189681397,8.956690609981079e-05,4062.0,1.0,0.015212422638561375,-0.015212422638561375,v0,hcp,30.73084335109411 +13,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,30.7355189681397,8.956690609981079e-05,4738.0,1.0,0.005166457569719864,-0.005166457569719864,v0,hcp,30.733931030593375 +14,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,30.7355189681397,8.956690609981079e-05,6307.0,1.0,0.002095132671157119,0.002095132671157119,v0,hcp,30.736162918039252 +15,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,30.7355189681397,8.956690609981079e-05,7207.0,1.0,0.006435145615017966,-0.006435145615017966,v0,hcp,30.73354109273857 +16,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,30.7355189681397,8.956690609981079e-05,9256.0,1.0,0.005535922135067216,-0.005535922135067216,v0,hcp,30.733817473741816 +17,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,30.7355189681397,8.956690609981079e-05,11637.0,1.0,0.0015884052618736295,-0.0015884052618736295,v0,hcp,30.735030763539147 +18,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,30.7355189681397,8.956690609981079e-05,14449.0,1.0,0.004561111593124382,-0.004561111593124382,v0,hcp,30.73411708682084 +19,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,30.7355189681397,8.956690609981079e-05,17650.0,1.0,0.0012526554738815268,-0.0012526554738815268,v0,hcp,30.73513395797892 +20,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,30.7355189681397,8.956690609981079e-05,23287.0,1.0,0.0018009608201849231,-0.0018009608201849231,v0,hcp,30.734965433485204 +21,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,30.7355189681397,8.956690609981079e-05,27612.0,1.0,0.002330838397166723,-0.002330838397166723,v0,hcp,30.734802572862023 +22,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,30.7355189681397,8.956690609981079e-05,35113.0,1.0,0.0008521733192582652,-0.0008521733192582652,v0,hcp,30.73525704824752 +23,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,30.7355189681397,8.956690609981079e-05,43862.0,1.0,0.0006923379574972534,-0.0006923379574972534,v0,hcp,30.73530617447545 +24,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,30.7355189681397,8.956690609981079e-05,53955.0,1.0,0.0005047990176938424,-0.0005047990176938424,v0,hcp,30.735363815541863 +25,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,30.7355189681397,8.956690609981079e-05,69712.0,1.0,0.0004780129248526874,0.0004780129248526874,v0,hcp,30.73566588789289 +26,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,30.7355189681397,8.956690609981079e-05,83317.0,1.0,0.0009642432721938195,-0.0009642432721938195,v0,hcp,30.73522260296588 +0,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,216.0,1.0,2.270693618099168,-2.270693618099168,B,bcc,233.39264815632336 +1,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,512.0,1.0,2.138197612498577,-2.138197612498577,B,bcc,233.70906904133832 +2,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,1000.0,1.0,0.5531844172977942,-0.5531844172977942,B,bcc,237.4943248738624 +3,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,1728.0,1.0,0.0853267329398999,0.0853267329398999,B,bcc,239.01918792414304 +4,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,2744.0,1.0,0.2224617731331264,-0.2224617731331264,B,bcc,238.28414152747928 +5,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,4096.0,1.0,0.2319221858562526,-0.2319221858562526,B,bcc,238.26154860361802 +6,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,5832.0,1.0,0.13301938645300534,0.13301938645300534,B,bcc,239.13308533233226 +7,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,8000.0,1.0,0.06446717187955868,0.06446717187955868,B,bcc,238.96937207692696 +8,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,10648.0,1.0,0.030899063983571493,0.030899063983571493,B,bcc,238.88920626090425 +9,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,13824.0,1.0,0.03412324551099078,0.03412324551099078,B,bcc,238.89690610338425 +10,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,17576.0,1.0,0.07368894971211715,0.07368894971211715,B,bcc,238.99139510388517 +11,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,21952.0,1.0,0.028917621058590505,0.028917621058590505,B,bcc,238.88447426976919 +12,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,27000.0,1.0,0.01826824981710661,0.01826824981710661,B,bcc,238.8590419296937 +13,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,32768.0,1.0,0.009756124247373394,-0.009756124247373394,B,bcc,238.79211540460128 +14,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,39304.0,1.0,9.26132858216995e-05,-9.26132858216995e-05,B,bcc,238.8151933583626 +15,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,46656.0,1.0,0.01185897437606365,-0.01185897437606365,B,bcc,238.78709347434943 +16,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,54872.0,1.0,0.012016079409332815,-0.012016079409332815,B,bcc,238.78671828331295 +17,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,64000.0,1.0,0.015256929467170915,-0.015256929467170915,B,bcc,238.7789786338129 +18,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,74088.0,1.0,0.007359627748783066,-0.007359627748783066,B,bcc,238.79783860764863 +19,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,85184.0,1.0,0.0041789355080184346,-0.0041789355080184346,B,bcc,238.80543459100846 +20,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,97336.0,1.0,0.003805470755809743,0.003805470755809743,B,bcc,238.82450258392544 +21,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,110592.0,1.0,0.01009132726411478,0.01009132726411478,B,bcc,238.8395141782027 +22,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,125000.0,1.0,0.008196081600905897,0.008196081600905897,B,bcc,238.8349880394157 +23,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,140608.0,1.0,0.01313632269260922,0.01313632269260922,B,bcc,238.84678609665775 +24,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,157464.0,1.0,0.013086747450879836,0.013086747450879836,B,bcc,238.84666770333874 +25,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,175616.0,1.0,0.008537254755900132,0.008537254755900132,B,bcc,238.8358028135001 +26,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,195112.0,1.0,0.002579198236810593,0.002579198236810593,B,bcc,238.82157405612588 +27,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,216000.0,1.0,0.0008092559755479606,0.0008092559755479606,B,bcc,238.81734716117762 +28,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,238328.0,1.0,0.0007933552553096859,0.0007933552553096859,B,bcc,238.8173091878067 +29,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,262144.0,1.0,0.005577310836838286,-0.005577310836838286,B,bcc,238.80209505517018 +30,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,287496.0,1.0,0.0013236830124674155,0.0013236830124674155,B,bcc,238.8185756922384 +31,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,314432.0,1.0,0.002061628026644679,-0.002061628026644679,B,bcc,238.81049104764702 +32,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,238.815414533165,0.0046297786199139,343000.0,1.0,0.004712282986996459,0.004712282986996459,B,bcc,238.82666819131438 +0,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,216.0,1.0,0.6358759757651594,0.6358759757651594,E0,bcc,-6.038612150709604 +1,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,512.0,1.0,0.5857810402836855,-0.5857810402836855,E0,bcc,-5.96530715058332 +2,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,1000.0,1.0,0.08746873615517423,-0.08746873615517423,E0,bcc,-5.995208164564488 +3,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,1728.0,1.0,0.028592103344284893,0.028592103344284893,E0,bcc,-6.002172344970608 +4,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,2744.0,1.0,0.0003411282694387052,-0.0003411282694387052,E0,bcc,-6.000436218939131 +5,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,4096.0,1.0,0.03556981210231811,-0.03556981210231811,E0,bcc,-5.998322337023919 +6,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,5832.0,1.0,0.004555111402820297,0.004555111402820297,E0,bcc,-6.000730015680016 +7,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,8000.0,1.0,0.009020681937259807,0.009020681937259807,E0,bcc,-6.000997970305815 +8,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,10648.0,1.0,0.0028943809923683388,0.0028943809923683388,E0,bcc,-6.000630364271029 +9,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,13824.0,1.0,0.005866504520677228,-0.005866504520677228,E0,bcc,-6.000104671130316 +10,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,17576.0,1.0,0.0014406859226385193,-0.0014406859226385193,E0,bcc,-6.0003702404583885 +11,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,21952.0,1.0,0.0016040612510635913,0.0016040612510635913,E0,bcc,-6.000552939193812 +12,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,27000.0,1.0,0.0007803123130255648,0.0007803123130255648,E0,bcc,-6.000503510495566 +13,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,32768.0,1.0,0.00183765682500168,-0.00183765682500168,E0,bcc,-6.000346420391328 +14,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,39304.0,1.0,9.745667400805284e-05,-9.745667400805284e-05,E0,bcc,-6.000450840347677 +15,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,46656.0,1.0,0.0003978555983392572,0.0003978555983392572,E0,bcc,-6.000480561346049 +16,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,54872.0,1.0,0.00016500983431293529,-0.00016500983431293529,E0,bcc,-6.000446786849551 +17,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,64000.0,1.0,0.0007039928521466362,-0.0007039928521466362,E0,bcc,-6.000414445407009 +18,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,74088.0,1.0,0.00015738867077408466,-0.00015738867077408466,E0,bcc,-6.000447244154168 +19,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,85184.0,1.0,0.00012975746751614435,0.00012975746751614435,E0,bcc,-6.000464474233828 +20,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,97336.0,1.0,0.00019744320568533216,0.00019744320568533216,E0,bcc,-6.000468535687231 +21,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,110592.0,1.0,0.00012260676730406722,-0.00012260676730406722,E0,bcc,-6.0004493312272205 +22,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,125000.0,1.0,0.00014064613588427938,-0.00014064613588427938,E0,bcc,-6.000448248782722 +23,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,140608.0,1.0,0.00010564191719783224,0.00010564191719783224,E0,bcc,-6.000463027190676 +24,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,157464.0,1.0,0.00010018031286993892,0.00010018031286993892,E0,bcc,-6.000462699469473 +25,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,175616.0,1.0,0.00016143280057080703,-0.00016143280057080703,E0,bcc,-6.000447001487912 +26,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,195112.0,1.0,0.00011647418409000416,-0.00011647418409000416,E0,bcc,-6.000449699210222 +27,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,216000.0,1.0,3.702446822708196e-05,-3.702446822708196e-05,E0,bcc,-6.000454466556009 +28,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,238328.0,1.0,4.543364363146545e-05,-4.543364363146545e-05,E0,bcc,-6.000453961967081 +29,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,262144.0,1.0,0.00010821060532205163,-0.00010821060532205163,E0,bcc,-6.000450195062686 +30,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,287496.0,1.0,7.147191776162862e-05,-7.147191776162862e-05,E0,bcc,-6.000452399551721 +31,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,314432.0,1.0,2.372090711422483e-05,2.372090711422483e-05,E0,bcc,-6.000458111555948 +32,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-6.00045668819319,2.1163530095389703e-06,343000.0,1.0,1.0258391216062642e-06,-1.0258391216062642e-06,E0,bcc,-6.000456626638157 +0,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,216.0,1.0,2.0603301017494497,2.0603301017494497,dB,bcc,5.563944265558257 +1,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,512.0,1.0,0.9709390790905632,0.9709390790905632,dB,bcc,5.504554775759129 +2,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,1000.0,1.0,0.8097281769329494,0.8097281769329494,dB,bcc,5.495766165397874 +3,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,1728.0,1.0,0.912293890682608,0.912293890682608,dB,bcc,5.501357661273807 +4,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,2744.0,1.0,0.6460710394481701,0.6460710394481701,dB,bcc,5.486844195512823 +5,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,4096.0,1.0,0.11602431220506232,0.11602431220506232,dB,bcc,5.457948047072169 +6,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,5832.0,1.0,0.3622255306017677,-0.3622255306017677,dB,bcc,5.431875669413423 +7,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,8000.0,1.0,0.14531113906529658,0.14531113906529658,dB,bcc,5.4595446544141515 +8,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,10648.0,1.0,0.13699043415831036,0.13699043415831036,dB,bcc,5.4590910409650615 +9,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,13824.0,1.0,0.579319297969084,0.579319297969084,dB,bcc,5.483205142328806 +10,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,17576.0,1.0,0.14243560455942,-0.14243560455942,dB,bcc,5.4438577872197405 +11,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,21952.0,1.0,0.1789926758236832,0.1789926758236832,dB,bcc,5.461380844764654 +12,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,27000.0,1.0,0.11263064484760285,0.11263064484760285,dB,bcc,5.4577630371274255 +13,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,32768.0,1.0,0.028603698355294492,0.028603698355294492,dB,bcc,5.4531822049213945 +14,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,39304.0,1.0,0.12170689866659125,0.12170689866659125,dB,bcc,5.4582578402535615 +15,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,46656.0,1.0,0.06653603252599757,0.06653603252599757,dB,bcc,5.4552501327144745 +16,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,54872.0,1.0,0.05159453983993067,0.05159453983993067,dB,bcc,5.454435578886688 +17,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,64000.0,1.0,0.05222858014019018,0.05222858014019018,dB,bcc,5.4544701443725065 +18,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,74088.0,1.0,0.08593321628309103,-0.08593321628309103,dB,bcc,5.446938084323689 +19,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,85184.0,1.0,0.18829419979966688,-0.18829419979966688,dB,bcc,5.441357749567901 +20,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,97336.0,1.0,0.2132450299135208,-0.2132450299135208,dB,bcc,5.439997524414852 +21,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,110592.0,1.0,0.2370347595997676,-0.2370347595997676,dB,bcc,5.438700598077901 +22,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,125000.0,1.0,0.053129826188036966,-0.053129826188036966,dB,bcc,5.448726401430132 +23,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,140608.0,1.0,0.10870366699097836,-0.10870366699097836,dB,bcc,5.445696725232316 +24,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,157464.0,1.0,0.04255347690117468,-0.04255347690117468,dB,bcc,5.449302984103404 +25,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,175616.0,1.0,0.05718652468144767,-0.05718652468144767,dB,bcc,5.4485052455285485 +26,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,195112.0,1.0,0.15089483592118125,0.15089483592118125,dB,bcc,5.459849056507215 +27,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,216000.0,1.0,0.010467911464186313,-0.010467911464186313,dB,bcc,5.451052168116845 +28,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,238328.0,1.0,0.08127766969683217,-0.08127766969683217,dB,bcc,5.447191887164673 +29,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,262144.0,1.0,0.07290144735000807,0.07290144735000807,dB,bcc,5.455597151122828 +30,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,287496.0,1.0,0.11376505621922592,-0.11376505621922592,dB,bcc,5.4454207973811695 +31,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,314432.0,1.0,0.06602048783678048,0.06602048783678048,dB,bcc,5.455222027162452 +32,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.45162283916901,0.00191071093469795,343000.0,1.0,0.053929544285139776,-0.053929544285139776,dB,bcc,5.448682803815702 +0,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,216.0,1.0,0.2132231185391032,-0.2132231185391032,v0,bcc,15.770837551882074 +1,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,512.0,1.0,0.2759033869143911,0.2759033869143911,v0,bcc,15.84814172885725 +2,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,1000.0,1.0,0.04023874936762351,0.04023874936762351,v0,bcc,15.810896025251768 +3,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,1728.0,1.0,0.03199335359900945,-0.03199335359900945,v0,bcc,15.799480076189992 +4,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,2744.0,1.0,0.0044399943077207465,-0.0044399943077207465,v0,bcc,15.803834756909941 +5,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,4096.0,1.0,0.008529390370515474,0.008529390370515474,v0,bcc,15.805884508042311 +6,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,5832.0,1.0,0.007124802261179844,-0.007124802261179844,v0,bcc,15.803410435457588 +7,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,8000.0,1.0,0.00777482558463911,-0.00777482558463911,v0,bcc,15.80330770228432 +8,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,10648.0,1.0,0.0032180580180176947,-0.0032180580180176947,v0,bcc,15.804027878276576 +9,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,13824.0,1.0,0.0002321431330036833,0.0002321431330036833,v0,bcc,15.804573166576034 +10,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,17576.0,1.0,0.0014441250874466954,-0.0014441250874466954,v0,bcc,15.804308240153675 +11,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,21952.0,1.0,0.002681505371798379,-0.002681505371798379,v0,bcc,15.804112677935274 +12,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,27000.0,1.0,0.0014195437093618454,-0.0014195437093618454,v0,bcc,15.804312125126538 +13,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,32768.0,1.0,0.0009094495169717985,-0.0009094495169717985,v0,bcc,15.804392743149247 +14,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,39304.0,1.0,0.0022244630938988274,-0.0022244630938988274,v0,bcc,15.804184911348797 +15,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,46656.0,1.0,0.0011874568914774695,-0.0011874568914774695,v0,bcc,15.804348805372332 +16,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,54872.0,1.0,1.4407937725372007e-05,1.4407937725372007e-05,v0,bcc,15.804538754537676 +17,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,64000.0,1.0,9.221636955432719e-06,9.221636955432719e-06,v0,bcc,15.804537934866874 +18,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,74088.0,1.0,0.00011844382731406829,0.00011844382731406829,v0,bcc,15.804555196927796 +19,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,85184.0,1.0,0.0004785086198352309,0.0004785086198352309,v0,bcc,15.80461210349927 +20,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,97336.0,1.0,0.00011107521784202769,0.00011107521784202769,v0,bcc,15.804554032353222 +21,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,110592.0,1.0,0.0002570026525567144,0.0002570026525567144,v0,bcc,15.804577095507872 +22,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,125000.0,1.0,0.0002020801965394512,-0.0002020801965394512,v0,bcc,15.804504539591525 +23,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,140608.0,1.0,0.0001694210233974871,-0.0001694210233974871,v0,bcc,15.804509701222456 +24,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,157464.0,1.0,0.00037401661031635785,-0.00037401661031635785,v0,bcc,15.804477365838293 +25,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,175616.0,1.0,0.0003704801937711107,-0.0003704801937711107,v0,bcc,15.804477924752536 +26,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,195112.0,1.0,0.0006374112749704316,-0.0006374112749704316,v0,bcc,15.804435737532435 +27,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,216000.0,1.0,6.194979885466875e-05,-6.194979885466875e-05,v0,bcc,15.804526686551347 +28,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,238328.0,1.0,5.224632192795156e-05,-5.224632192795156e-05,v0,bcc,15.804528220140893 +29,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,262144.0,1.0,0.0002497020928208624,-0.0002497020928208624,v0,bcc,15.804497013171554 +30,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,287496.0,1.0,0.00013656328760298502,0.00013656328760298502,v0,bcc,15.804558060624506 +31,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,314432.0,1.0,9.987225612568527e-05,-9.987225612568527e-05,v0,bcc,15.80452069308275 +32,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,15.8045364774299,1.24272693448135e-05,343000.0,1.0,6.238994385004657e-05,-6.238994385004657e-05,v0,bcc,15.804526616988467 +0,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,244.465498916415,0.0074253037415536296,4.0,1.0,33.594722245122426,-33.594722245122426,B,hcp,162.33799357029258 +1,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,244.465498916415,0.0074253037415536296,16.0,1.0,2.057549672267861,2.057549672267861,B,hcp,249.49549798817768 +2,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,244.465498916415,0.0074253037415536296,36.0,1.0,3.3994487712144488,-3.3994487712144488,B,hcp,236.15501951745762 +3,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,244.465498916415,0.0074253037415536296,72.0,1.0,1.5759375582423956,1.5759375582423956,B,hcp,248.31812253078343 +4,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,244.465498916415,0.0074253037415536296,162.0,1.0,1.2838009801406125,1.2838009801406125,B,hcp,247.6039493876096 +5,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,244.465498916415,0.0074253037415536296,243.0,1.0,0.2144685490972672,0.2144685490972672,B,hcp,244.9898005249844 +6,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,244.465498916415,0.0074253037415536296,363.0,1.0,0.08881188553703477,-0.08881188553703477,B,hcp,244.24838449733983 +7,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,244.465498916415,0.0074253037415536296,507.0,1.0,0.1802961395862739,-0.1802961395862739,B,hcp,244.0247370592484 +8,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,244.465498916415,0.0074253037415536296,900.0,1.0,0.1982546458687485,0.1982546458687485,B,hcp,244.95016312556297 +9,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,244.465498916415,0.0074253037415536296,1156.0,1.0,0.1520328389053249,0.1520328389053249,B,hcp,244.83716675456168 +10,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,244.465498916415,0.0074253037415536296,1300.0,1.0,0.14520669421342486,0.14520669421342486,B,hcp,244.82047918588387 +11,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,244.465498916415,0.0074253037415536296,1624.0,1.0,0.1091755339039795,0.1091755339039795,B,hcp,244.732395430068 +12,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,244.465498916415,0.0074253037415536296,2425.0,1.0,0.1112239642452298,0.1112239642452298,B,hcp,244.7374031355217 +13,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,244.465498916415,0.0074253037415536296,2909.0,1.0,0.025144982555994774,-0.025144982555994774,B,hcp,244.40402810935703 +14,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,244.465498916415,0.0074253037415536296,4062.0,1.0,0.04276482779840128,0.04276482779840128,B,hcp,244.5700441660531 +15,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,244.465498916415,0.0074253037415536296,4738.0,1.0,0.034691910122527016,0.034691910122527016,B,hcp,244.55030866757969 +16,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,244.465498916415,0.0074253037415536296,6307.0,1.0,0.00655517446506965,-0.00655517446506965,B,hcp,244.44947377645408 +17,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,244.465498916415,0.0074253037415536296,7207.0,1.0,0.014404930962448315,0.014404930962448315,B,hcp,244.50071400276093 +18,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,244.465498916415,0.0074253037415536296,9256.0,1.0,0.035862858006080536,0.035862858006080536,B,hcp,244.55317123116524 +19,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,244.465498916415,0.0074253037415536296,11637.0,1.0,0.013003628625837777,0.013003628625837777,B,hcp,244.4972883020124 +20,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,244.465498916415,0.0074253037415536296,14449.0,1.0,0.020018752167129127,-0.020018752167129127,B,hcp,244.4165599740528 +21,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,244.465498916415,0.0074253037415536296,17650.0,1.0,0.009109234424420028,-0.009109234424420028,B,hcp,244.44322998103183 +22,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,244.465498916415,0.0074253037415536296,23287.0,1.0,0.03928949818202716,-0.03928949818202716,B,hcp,244.36944964866254 +23,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,244.465498916415,0.0074253037415536296,27612.0,1.0,0.011102998679333571,0.011102998679333571,B,hcp,244.4926419175311 +24,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,244.465498916415,0.0074253037415536296,35113.0,1.0,0.01497886406404865,-0.01497886406404865,B,hcp,244.42888076164883 +25,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,244.465498916415,0.0074253037415536296,43862.0,1.0,0.0011692434191959374,0.0011692434191959374,B,hcp,244.4683573131733 +26,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,244.465498916415,0.0074253037415536296,53955.0,1.0,0.004040706888656285,-0.004040706888656285,B,hcp,244.45562078215988 +27,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,244.465498916415,0.0074253037415536296,69712.0,1.0,0.007211850451043441,0.007211850451043441,B,hcp,244.48312940260124 +28,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,244.465498916415,0.0074253037415536296,83317.0,1.0,0.0051780659349471465,-0.0051780659349471465,B,hcp,244.45284033169293 +0,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-12.078743529728198,8.573643340307761e-06,4.0,1.0,17.475303801310474,-17.475303801310474,E0,hcp,-9.967946402527064 +1,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-12.078743529728198,8.573643340307761e-06,16.0,1.0,3.415114094540081,3.415114094540081,E0,hcp,-12.491246402455294 +2,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-12.078743529728198,8.573643340307761e-06,36.0,1.0,1.1970720514641535,-1.1970720514641535,E0,hcp,-11.934152266765787 +3,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-12.078743529728198,8.573643340307761e-06,72.0,1.0,1.1786646238515126,1.1786646238515126,E0,hcp,-12.221111406718856 +4,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-12.078743529728198,8.573643340307761e-06,162.0,1.0,0.2779192298856816,0.2779192298856816,E0,hcp,-12.112312680725884 +5,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-12.078743529728198,8.573643340307761e-06,243.0,1.0,0.2712375035338689,0.2712375035338689,E0,hcp,-12.111505612136492 +6,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-12.078743529728198,8.573643340307761e-06,363.0,1.0,0.02176688088130615,0.02176688088130615,E0,hcp,-12.081372695444275 +7,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-12.078743529728198,8.573643340307761e-06,507.0,1.0,0.06306977050563642,-0.06306977050563642,E0,hcp,-12.071125493904034 +8,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-12.078743529728198,8.573643340307761e-06,900.0,1.0,0.009121237997922416,0.009121237997922416,E0,hcp,-12.079845260672705 +9,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-12.078743529728198,8.573643340307761e-06,1156.0,1.0,0.02714068446619852,0.02714068446619852,E0,hcp,-12.082021783397085 +10,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-12.078743529728198,8.573643340307761e-06,1300.0,1.0,0.07201152534005363,0.07201152534005363,E0,hcp,-12.087441617185867 +11,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-12.078743529728198,8.573643340307761e-06,1624.0,1.0,0.02928127750061057,0.02928127750061057,E0,hcp,-12.082280340139725 +12,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-12.078743529728198,8.573643340307761e-06,2425.0,1.0,0.006229025378794681,0.006229025378794681,E0,hcp,-12.079495917728105 +13,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-12.078743529728198,8.573643340307761e-06,2909.0,1.0,0.018258826712115126,0.018258826712115126,E0,hcp,-12.080948966578292 +14,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-12.078743529728198,8.573643340307761e-06,4062.0,1.0,0.015313792730614591,0.015313792730614591,E0,hcp,-12.080593243476805 +15,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-12.078743529728198,8.573643340307761e-06,4738.0,1.0,0.006750587964674425,0.006750587964674425,E0,hcp,-12.0795589159352 +16,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-12.078743529728198,8.573643340307761e-06,6307.0,1.0,0.004508611086819454,0.004508611086819454,E0,hcp,-12.079288113298128 +17,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-12.078743529728198,8.573643340307761e-06,7207.0,1.0,0.007336614683321455,0.007336614683321455,E0,hcp,-12.079629700599561 +18,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-12.078743529728198,8.573643340307761e-06,9256.0,1.0,0.003580236805723561,0.003580236805723561,E0,hcp,-12.07917597734972 +19,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-12.078743529728198,8.573643340307761e-06,11637.0,1.0,0.0019697786608744213,0.0019697786608744213,E0,hcp,-12.078981454240749 +20,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-12.078743529728198,8.573643340307761e-06,14449.0,1.0,0.002368958884319933,0.002368958884319933,E0,hcp,-12.079029670196162 +21,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-12.078743529728198,8.573643340307761e-06,17650.0,1.0,0.0009180994705599434,0.0009180994705599434,E0,hcp,-12.078854424608595 +22,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-12.078743529728198,8.573643340307761e-06,23287.0,1.0,0.0010231582330886208,0.0010231582330886208,E0,hcp,-12.078867114387073 +23,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-12.078743529728198,8.573643340307761e-06,27612.0,1.0,0.0008431434443709414,0.0008431434443709414,E0,hcp,-12.078845370862432 +24,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-12.078743529728198,8.573643340307761e-06,35113.0,1.0,0.0005437513726100149,0.0005437513726100149,E0,hcp,-12.078809208061935 +25,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-12.078743529728198,8.573643340307761e-06,43862.0,1.0,0.0006803596753864857,0.0006803596753864857,E0,hcp,-12.078825708628466 +26,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-12.078743529728198,8.573643340307761e-06,53955.0,1.0,0.0005123440898149772,0.0005123440898149772,E0,hcp,-12.078805414456795 +27,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-12.078743529728198,8.573643340307761e-06,69712.0,1.0,0.0005551067327038133,0.0005551067327038133,E0,hcp,-12.078810579646756 +28,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,-12.078743529728198,8.573643340307761e-06,83317.0,1.0,0.00029712914482372385,0.00029712914482372385,E0,hcp,-12.078779419195554 +0,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.48425035607826,0.00232395488448186,4.0,1.0,5.319525077288471,-5.319525077288471,dB,hcp,5.192514283085393 +1,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.48425035607826,0.00232395488448186,16.0,1.0,3.4909179476844896,3.4909179476844896,dB,hcp,5.675701036054545 +2,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.48425035607826,0.00232395488448186,36.0,1.0,1.8684162577323664,-1.8684162577323664,dB,hcp,5.381781730810548 +3,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.48425035607826,0.00232395488448186,72.0,1.0,0.9234978489165351,0.9234978489165351,dB,hcp,5.53489729014584 +4,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.48425035607826,0.00232395488448186,162.0,1.0,3.146816419797987,3.146816419797987,dB,hcp,5.65682964678616 +5,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.48425035607826,0.00232395488448186,243.0,1.0,0.9427257325320078,-0.9427257325320078,dB,hcp,5.432548916735032 +6,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.48425035607826,0.00232395488448186,363.0,1.0,0.5425376660588197,-0.5425376660588197,dB,hcp,5.454496232195569 +7,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.48425035607826,0.00232395488448186,507.0,1.0,0.3222554878073075,-0.3222554878073075,dB,hcp,5.466577058340706 +8,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.48425035607826,0.00232395488448186,900.0,1.0,0.4443391887418105,-0.4443391887418105,dB,hcp,5.459881682537492 +9,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.48425035607826,0.00232395488448186,1156.0,1.0,0.2419765537464188,-0.2419765537464188,dB,hcp,5.470979756067796 +10,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.48425035607826,0.00232395488448186,1300.0,1.0,0.033896764921978295,0.033896764921978295,dB,hcp,5.486109339529192 +11,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.48425035607826,0.00232395488448186,1624.0,1.0,0.02606739024708247,-0.02606739024708247,dB,hcp,5.482820755135814 +12,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.48425035607826,0.00232395488448186,2425.0,1.0,0.2138919890757019,0.2138919890757019,dB,hcp,5.4959807282507676 +13,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.48425035607826,0.00232395488448186,2909.0,1.0,0.6089724049524309,0.6089724049524309,dB,hcp,5.517647927365282 +14,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.48425035607826,0.00232395488448186,4062.0,1.0,0.22499460749874525,-0.22499460749874525,dB,hcp,5.471911088515353 +15,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.48425035607826,0.00232395488448186,4738.0,1.0,0.0008842818488265775,0.0008842818488265775,dB,hcp,5.4842988523087035 +16,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.48425035607826,0.00232395488448186,6307.0,1.0,0.14417675971218188,-0.14417675971218188,dB,hcp,5.476343341620361 +17,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.48425035607826,0.00232395488448186,7207.0,1.0,0.18759290935714945,-0.18759290935714945,dB,hcp,5.4739622912788635 +18,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.48425035607826,0.00232395488448186,9256.0,1.0,0.10175960734564103,-0.10175960734564103,dB,hcp,5.478669604450063 +19,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.48425035607826,0.00232395488448186,11637.0,1.0,0.0822253801144335,0.0822253801144335,dB,hcp,5.488759801779972 +20,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.48425035607826,0.00232395488448186,14449.0,1.0,0.04304659180877346,-0.04304659180877346,dB,hcp,5.481889573213707 +21,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.48425035607826,0.00232395488448186,17650.0,1.0,0.1513414353490234,-0.1513414353490234,dB,hcp,5.475950412871237 +22,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.48425035607826,0.00232395488448186,23287.0,1.0,0.35277306241229844,-0.35277306241229844,dB,hcp,5.464903398146765 +23,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.48425035607826,0.00232395488448186,27612.0,1.0,0.05663586758404977,-0.05663586758404977,dB,hcp,5.4811443033086125 +24,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.48425035607826,0.00232395488448186,35113.0,1.0,0.12624796091968238,-0.12624796091968238,dB,hcp,5.47732660183198 +25,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.48425035607826,0.00232395488448186,43862.0,1.0,0.03582865398303106,-0.03582865398303106,dB,hcp,5.482285422994617 +26,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.48425035607826,0.00232395488448186,53955.0,1.0,0.1582147423544936,-0.1582147423544936,dB,hcp,5.475573463507315 +27,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.48425035607826,0.00232395488448186,69712.0,1.0,0.16938385595385466,-0.16938385595385466,dB,hcp,5.474960921354971 +28,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,5.48425035607826,0.00232395488448186,83317.0,1.0,0.05232330718766304,0.05232330718766304,dB,hcp,5.48711989723901 +0,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,31.4530944964516,6.970423623793039e-05,4.0,1.0,22.44374445347118,22.44374445347118,v0,hcp,38.51234664794401 +1,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,31.4530944964516,6.970423623793039e-05,16.0,1.0,0.6958564462725184,-0.6958564462725184,v0,hcp,31.234226110845857 +2,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,31.4530944964516,6.970423623793039e-05,36.0,1.0,1.3576106340678196,1.3576106340678196,v0,hcp,31.88010505207883 +3,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,31.4530944964516,6.970423623793039e-05,72.0,1.0,0.6460945229232308,-0.6460945229232308,v0,hcp,31.24987777562016 +4,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,31.4530944964516,6.970423623793039e-05,162.0,1.0,0.2065671231843062,-0.2065671231843062,v0,hcp,31.38812274399784 +5,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,31.4530944964516,6.970423623793039e-05,243.0,1.0,0.153930898912021,-0.153930898912021,v0,hcp,31.40467846535757 +6,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,31.4530944964516,6.970423623793039e-05,363.0,1.0,0.0220490835433511,-0.0220490835433511,v0,hcp,31.44615937736911 +7,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,31.4530944964516,6.970423623793039e-05,507.0,1.0,0.03403745631536352,0.03403745631536352,v0,hcp,31.46380032975066 +8,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,31.4530944964516,6.970423623793039e-05,900.0,1.0,0.01190504504134344,0.01190504504134344,v0,hcp,31.4568390015183 +9,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,31.4530944964516,6.970423623793039e-05,1156.0,1.0,0.008212677591266034,-0.008212677591266034,v0,hcp,31.45051135520813 +10,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,31.4530944964516,6.970423623793039e-05,1300.0,1.0,0.036325928027585816,-0.036325928027585816,v0,hcp,31.441668867982372 +11,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,31.4530944964516,6.970423623793039e-05,1624.0,1.0,0.03465296986753068,-0.03465296986753068,v0,hcp,31.44219506509334 +12,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,31.4530944964516,6.970423623793039e-05,2425.0,1.0,0.015442852875873209,-0.015442852875873209,v0,hcp,31.4482372413436 +13,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,31.4530944964516,6.970423623793039e-05,2909.0,1.0,0.01429556435350941,-0.01429556435350941,v0,hcp,31.44859809908669 +14,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,31.4530944964516,6.970423623793039e-05,4062.0,1.0,0.015267331549305556,-0.015267331549305556,v0,hcp,31.44829244823231 +15,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,31.4530944964516,6.970423623793039e-05,4738.0,1.0,0.011536187490578687,-0.011536187490578687,v0,hcp,31.449466008498906 +16,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,31.4530944964516,6.970423623793039e-05,6307.0,1.0,0.004344776272143738,-0.004344776272143738,v0,hcp,31.451727929865065 +17,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,31.4530944964516,6.970423623793039e-05,7207.0,1.0,0.0074671968062201425,-0.0074671968062201425,v0,hcp,31.450745831983905 +18,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,31.4530944964516,6.970423623793039e-05,9256.0,1.0,0.0022929354438060733,-0.0022929354438060733,v0,hcp,31.45237329729972 +19,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,31.4530944964516,6.970423623793039e-05,11637.0,1.0,0.004128948392039947,-0.004128948392039947,v0,hcp,31.451795814412147 +20,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,31.4530944964516,6.970423623793039e-05,14449.0,1.0,0.004060008082806632,-0.004060008082806632,v0,hcp,31.451817498272753 +21,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,31.4530944964516,6.970423623793039e-05,17650.0,1.0,0.0017426861646182533,0.0017426861646182533,v0,hcp,31.453642625177736 +22,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,31.4530944964516,6.970423623793039e-05,23287.0,1.0,0.0008090925027648008,0.0008090925027648008,v0,hcp,31.453348981081056 +23,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,31.4530944964516,6.970423623793039e-05,27612.0,1.0,0.00014938081001530484,-0.00014938081001530484,v0,hcp,31.453047511564268 +24,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,31.4530944964516,6.970423623793039e-05,35113.0,1.0,0.0008813080633113502,-0.0008813080633113502,v0,hcp,31.452817297793647 +25,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,31.4530944964516,6.970423623793039e-05,43862.0,1.0,5.650254041940073e-05,5.650254041940073e-05,v0,hcp,31.453112268249036 +26,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,31.4530944964516,6.970423623793039e-05,53955.0,1.0,0.0009458472199837677,-0.0009458472199837677,v0,hcp,31.45279699823171 +27,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,31.4530944964516,6.970423623793039e-05,69712.0,1.0,0.0002367841186757776,0.0002367841186757776,v0,hcp,31.4531689723842 +28,TetraBloechl,allKp_without_spin,VASP,Pt,PBE,31.4530944964516,6.970423623793039e-05,83317.0,1.0,0.0004983302280589384,-0.0004983302280589384,v0,hcp,31.45293775617407 +0,TetraBloechl,allKp_without_spin,VASP,Re,PBE,371.947163033829,0.00414190896326435,16.0,1.0,2.314119340872199,-2.314119340872199,B,hcp,363.3398617962377 +1,TetraBloechl,allKp_without_spin,VASP,Re,PBE,371.947163033829,0.00414190896326435,36.0,1.0,1.1153867633109362,-1.1153867633109362,B,hcp,367.79851361083917 +2,TetraBloechl,allKp_without_spin,VASP,Re,PBE,371.947163033829,0.00414190896326435,72.0,1.0,0.06602243980985999,-0.06602243980985999,B,hcp,371.7015944419905 +3,TetraBloechl,allKp_without_spin,VASP,Re,PBE,371.947163033829,0.00414190896326435,128.0,1.0,0.2887736398359886,-0.2887736398359886,B,hcp,370.8730776728695 +4,TetraBloechl,allKp_without_spin,VASP,Re,PBE,371.947163033829,0.00414190896326435,162.0,1.0,0.1746233471248366,-0.1746233471248366,B,hcp,371.2976564482033 +5,TetraBloechl,allKp_without_spin,VASP,Re,PBE,371.947163033829,0.00414190896326435,243.0,1.0,0.042990274580458496,-0.042990274580458496,B,hcp,371.7872619271465 +6,TetraBloechl,allKp_without_spin,VASP,Re,PBE,371.947163033829,0.00414190896326435,363.0,1.0,0.09609181213070836,-0.09609181213070836,B,hcp,371.5897522647009 +7,TetraBloechl,allKp_without_spin,VASP,Re,PBE,371.947163033829,0.00414190896326435,507.0,1.0,0.061587999564949175,-0.061587999564949175,B,hcp,371.71808821667776 +8,TetraBloechl,allKp_without_spin,VASP,Re,PBE,371.947163033829,0.00414190896326435,900.0,1.0,0.02968816375502872,0.02968816375502872,B,hcp,372.05758731667277 +9,TetraBloechl,allKp_without_spin,VASP,Re,PBE,371.947163033829,0.00414190896326435,1156.0,1.0,0.013168459793632214,0.013168459793632214,B,hcp,371.9961427464466 +10,TetraBloechl,allKp_without_spin,VASP,Re,PBE,371.947163033829,0.00414190896326435,1300.0,1.0,0.002862229991644625,0.002862229991644625,B,hcp,371.95780901708235 +11,TetraBloechl,allKp_without_spin,VASP,Re,PBE,371.947163033829,0.00414190896326435,1624.0,1.0,0.004671468182404864,-0.004671468182404864,B,hcp,371.9297876404525 +12,TetraBloechl,allKp_without_spin,VASP,Re,PBE,371.947163033829,0.00414190896326435,2425.0,1.0,0.1524771401257968,0.1524771401257968,B,hcp,372.514297430802 +13,TetraBloechl,allKp_without_spin,VASP,Re,PBE,371.947163033829,0.00414190896326435,2909.0,1.0,0.10495696942346323,0.10495696942346323,B,hcp,372.3375475040057 +14,TetraBloechl,allKp_without_spin,VASP,Re,PBE,371.947163033829,0.00414190896326435,4062.0,1.0,0.016873173542104304,0.016873173542104304,B,hcp,372.0099223241326 +15,TetraBloechl,allKp_without_spin,VASP,Re,PBE,371.947163033829,0.00414190896326435,4738.0,1.0,0.0011053437446839484,-0.0011053437446839484,B,hcp,371.94305173912886 +16,TetraBloechl,allKp_without_spin,VASP,Re,PBE,371.947163033829,0.00414190896326435,6307.0,1.0,0.07584171312855019,-0.07584171312855019,B,hcp,371.66507193345115 +17,TetraBloechl,allKp_without_spin,VASP,Re,PBE,371.947163033829,0.00414190896326435,7207.0,1.0,0.0672059872135612,-0.0672059872135612,B,hcp,371.6971922709992 +18,TetraBloechl,allKp_without_spin,VASP,Re,PBE,371.947163033829,0.00414190896326435,9256.0,1.0,0.008573136108865738,-0.008573136108865738,B,hcp,371.915275497289 +19,TetraBloechl,allKp_without_spin,VASP,Re,PBE,371.947163033829,0.00414190896326435,11637.0,1.0,0.0011531959939087642,0.0011531959939087642,B,hcp,371.9514523136126 +20,TetraBloechl,allKp_without_spin,VASP,Re,PBE,371.947163033829,0.00414190896326435,14449.0,1.0,0.016321812381225927,-0.016321812381225927,B,hcp,371.88645451572125 +21,TetraBloechl,allKp_without_spin,VASP,Re,PBE,371.947163033829,0.00414190896326435,17650.0,1.0,0.00904506676100867,0.00904506676100867,B,hcp,371.9808059030411 +22,TetraBloechl,allKp_without_spin,VASP,Re,PBE,371.947163033829,0.00414190896326435,23287.0,1.0,0.006156931016541723,0.006156931016541723,B,hcp,371.97006356407496 +23,TetraBloechl,allKp_without_spin,VASP,Re,PBE,371.947163033829,0.00414190896326435,27612.0,1.0,0.003227105602603366,0.003227105602603366,B,hcp,371.95916616156603 +24,TetraBloechl,allKp_without_spin,VASP,Re,PBE,371.947163033829,0.00414190896326435,35113.0,1.0,4.074933019167985e-05,-4.074933019167985e-05,B,hcp,371.9470114678514 +25,TetraBloechl,allKp_without_spin,VASP,Re,PBE,371.947163033829,0.00414190896326435,43862.0,1.0,0.0018162315357525766,-0.0018162315357525766,B,hcp,371.94040761215757 +26,TetraBloechl,allKp_without_spin,VASP,Re,PBE,371.947163033829,0.00414190896326435,53955.0,1.0,0.0021221730755785853,0.0021221730755785853,B,hcp,371.9550563963783 +27,TetraBloechl,allKp_without_spin,VASP,Re,PBE,371.947163033829,0.00414190896326435,69712.0,1.0,0.0020928019620073354,-0.0020928019620073354,B,hcp,371.9393789163034 +28,TetraBloechl,allKp_without_spin,VASP,Re,PBE,371.947163033829,0.00414190896326435,83317.0,1.0,0.0003004057551269212,-0.0003004057551269212,B,hcp,371.9460456831452 +0,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.8528130108215,4.26289319439233e-06,16.0,1.0,0.6329225513249265,-0.6329225513249265,E0,hcp,-24.695513952637395 +1,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.8528130108215,4.26289319439233e-06,36.0,1.0,0.7898022253213057,-0.7898022253213057,E0,hcp,-24.65652494060709 +2,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.8528130108215,4.26289319439233e-06,72.0,1.0,0.04682351516750195,-0.04682351516750195,E0,hcp,-24.84117605015183 +3,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.8528130108215,4.26289319439233e-06,128.0,1.0,0.051719900043207916,-0.051719900043207916,E0,hcp,-24.839959160774374 +4,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.8528130108215,4.26289319439233e-06,162.0,1.0,0.06411353552175401,-0.06411353552175401,E0,hcp,-24.83687899372365 +5,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.8528130108215,4.26289319439233e-06,243.0,1.0,0.033310827478618965,-0.033310827478618965,E0,hcp,-24.84453433315588 +6,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.8528130108215,4.26289319439233e-06,363.0,1.0,0.012405737273648859,-0.012405737273648859,E0,hcp,-24.849729836134266 +7,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.8528130108215,4.26289319439233e-06,507.0,1.0,0.02225173121921101,-0.02225173121921101,E0,hcp,-24.847282829669926 +8,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.8528130108215,4.26289319439233e-06,900.0,1.0,0.0015041640128582864,-0.0015041640128582864,E0,hcp,-24.85243918375201 +9,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.8528130108215,4.26289319439233e-06,1156.0,1.0,0.0054561549065158775,-0.0054561549065158775,E0,hcp,-24.851457002845002 +10,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.8528130108215,4.26289319439233e-06,1300.0,1.0,0.0043211286088429435,0.0043211286088429435,E0,hcp,-24.853886932834612 +11,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.8528130108215,4.26289319439233e-06,1624.0,1.0,0.0013889799778020494,0.0013889799778020494,E0,hcp,-24.853158211418144 +12,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.8528130108215,4.26289319439233e-06,2425.0,1.0,0.0010257421451139274,0.0010257421451139274,E0,hcp,-24.8530679365988 +13,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.8528130108215,4.26289319439233e-06,2909.0,1.0,0.002910836661483605,0.002910836661483605,E0,hcp,-24.853536435614032 +14,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.8528130108215,4.26289319439233e-06,4062.0,1.0,0.0007604943187063122,-0.0007604943187063122,E0,hcp,-24.852624006590514 +15,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.8528130108215,4.26289319439233e-06,4738.0,1.0,0.0010881174426228043,-0.0010881174426228043,E0,hcp,-24.852542583028146 +16,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.8528130108215,4.26289319439233e-06,6307.0,1.0,1.341073069556375e-05,-1.341073069556375e-05,E0,hcp,-24.85280967787768 +17,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.8528130108215,4.26289319439233e-06,7207.0,1.0,0.0007484580207809702,-0.0007484580207809702,E0,hcp,-24.852626997949127 +18,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.8528130108215,4.26289319439233e-06,9256.0,1.0,0.0006958939212529142,-0.0006958939212529142,E0,hcp,-24.852640061606497 +19,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.8528130108215,4.26289319439233e-06,11637.0,1.0,0.000330186070061271,-0.000330186070061271,E0,hcp,-24.852730950294923 +20,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.8528130108215,4.26289319439233e-06,14449.0,1.0,0.0004260141712765397,-0.0004260141712765397,E0,hcp,-24.852707134316116 +21,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.8528130108215,4.26289319439233e-06,17650.0,1.0,0.00013699552513270338,-0.00013699552513270338,E0,hcp,-24.8527789635798 +22,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.8528130108215,4.26289319439233e-06,23287.0,1.0,6.361494887420824e-05,-6.361494887420824e-05,E0,hcp,-24.852797200717212 +23,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.8528130108215,4.26289319439233e-06,27612.0,1.0,6.912147557857869e-05,-6.912147557857869e-05,E0,hcp,-24.852795832190427 +24,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.8528130108215,4.26289319439233e-06,35113.0,1.0,5.390733401122949e-05,-5.390733401122949e-05,E0,hcp,-24.85279961333257 +25,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.8528130108215,4.26289319439233e-06,43862.0,1.0,7.689144204736833e-06,-7.689144204736833e-06,E0,hcp,-24.85281109985287 +26,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.8528130108215,4.26289319439233e-06,53955.0,1.0,1.5746489162030585e-05,1.5746489162030585e-05,E0,hcp,-24.85281692426701 +27,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.8528130108215,4.26289319439233e-06,69712.0,1.0,5.72297763464277e-05,-5.72297763464277e-05,E0,hcp,-24.8527987876122 +28,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.8528130108215,4.26289319439233e-06,83317.0,1.0,2.7201009656303727e-05,-2.7201009656303727e-05,E0,hcp,-24.852806250605436 +0,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.5192034770992695,0.0007195549312439389,16.0,1.0,1.1870669888158885,1.1870669888158885,dB,hcp,4.572849449733336 +1,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.5192034770992695,0.0007195549312439389,36.0,1.0,2.548680734188022,-2.548680734188022,dB,hcp,4.404023408739685 +2,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.5192034770992695,0.0007195549312439389,72.0,1.0,2.1189506094738304,2.1189506094738304,dB,hcp,4.614963166720627 +3,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.5192034770992695,0.0007195549312439389,128.0,1.0,1.7012848575819808,-1.7012848575819808,dB,hcp,4.44231895266006 +4,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.5192034770992695,0.0007195549312439389,162.0,1.0,0.7041267768312113,0.7041267768312113,dB,hcp,4.551024398881013 +5,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.5192034770992695,0.0007195549312439389,243.0,1.0,0.5335001078456582,-0.5335001078456582,dB,hcp,4.49509352167518 +6,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.5192034770992695,0.0007195549312439389,363.0,1.0,0.5140289140871068,-0.5140289140871068,dB,hcp,4.4959734645405485 +7,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.5192034770992695,0.0007195549312439389,507.0,1.0,0.17382195461654976,-0.17382195461654976,dB,hcp,4.5113481092822765 +8,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.5192034770992695,0.0007195549312439389,900.0,1.0,0.28376118800514394,0.28376118800514394,dB,hcp,4.532027222574256 +9,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.5192034770992695,0.0007195549312439389,1156.0,1.0,0.10588943402705824,-0.10588943402705824,dB,hcp,4.514418118114838 +10,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.5192034770992695,0.0007195549312439389,1300.0,1.0,0.5156018845067325,-0.5156018845067325,dB,hcp,4.495902378806652 +11,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.5192034770992695,0.0007195549312439389,1624.0,1.0,0.2977960663285576,0.2977960663285576,dB,hcp,4.532661487283455 +12,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.5192034770992695,0.0007195549312439389,2425.0,1.0,0.08414754778687175,-0.08414754778687175,dB,hcp,4.515400678193792 +13,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.5192034770992695,0.0007195549312439389,2909.0,1.0,0.30815691768286746,0.30815691768286746,dB,hcp,4.533129715238116 +14,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.5192034770992695,0.0007195549312439389,4062.0,1.0,0.16432500935276942,0.16432500935276942,dB,hcp,4.526629658635684 +15,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.5192034770992695,0.0007195549312439389,4738.0,1.0,1.2260731546932353,1.2260731546932353,dB,hcp,4.574612217737946 +16,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.5192034770992695,0.0007195549312439389,6307.0,1.0,0.13034234405637188,-0.13034234405637188,dB,hcp,4.51331304135454 +17,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.5192034770992695,0.0007195549312439389,7207.0,1.0,0.1207723889787685,-0.1207723889787685,dB,hcp,4.513745527097165 +18,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.5192034770992695,0.0007195549312439389,9256.0,1.0,0.14391341388402518,0.14391341388402518,dB,hcp,4.525707217103529 +19,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.5192034770992695,0.0007195549312439389,11637.0,1.0,0.006221949907791266,0.006221949907791266,dB,hcp,4.519484659675846 +20,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.5192034770992695,0.0007195549312439389,14449.0,1.0,0.24407291372547604,-0.24407291372547604,dB,hcp,4.508173325495529 +21,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.5192034770992695,0.0007195549312439389,17650.0,1.0,0.08914008235779462,0.08914008235779462,dB,hcp,4.523231898800672 +22,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.5192034770992695,0.0007195549312439389,23287.0,1.0,0.04759453279029,0.04759453279029,dB,hcp,4.5213543708800366 +23,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.5192034770992695,0.0007195549312439389,27612.0,1.0,0.12455511581754655,0.12455511581754655,dB,hcp,4.524832376224201 +24,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.5192034770992695,0.0007195549312439389,35113.0,1.0,0.008353413816628097,0.008353413816628097,dB,hcp,4.519580984866927 +25,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.5192034770992695,0.0007195549312439389,43862.0,1.0,0.11229293840726312,0.11229293840726312,dB,hcp,4.524278223476308 +26,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.5192034770992695,0.0007195549312439389,53955.0,1.0,0.047047982514033165,0.047047982514033165,dB,hcp,4.521329671160949 +27,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.5192034770992695,0.0007195549312439389,69712.0,1.0,0.044789979471662016,0.044789979471662016,dB,hcp,4.521227627408945 +28,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.5192034770992695,0.0007195549312439389,83317.0,1.0,0.009612890602590449,-0.009612890602590449,dB,hcp,4.518769051012908 +0,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8669851309833,1.61541211396417e-05,16.0,1.0,0.12313127190283772,-0.12313127190283772,v0,hcp,29.830209532312487 +1,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8669851309833,1.61541211396417e-05,36.0,1.0,0.2747730402229244,0.2747730402229244,v0,hcp,29.949051554050627 +2,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8669851309833,1.61541211396417e-05,72.0,1.0,0.035928864542685665,0.035928864542685665,v0,hcp,29.877715999613997 +3,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8669851309833,1.61541211396417e-05,128.0,1.0,0.009050996526006277,0.009050996526006277,v0,hcp,29.86968839076993 +4,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8669851309833,1.61541211396417e-05,162.0,1.0,0.013437235041288714,-0.013437235041288714,v0,hcp,29.862971833991505 +5,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8669851309833,1.61541211396417e-05,243.0,1.0,0.04269665481164578,0.04269665481164578,v0,hcp,29.87973733452732 +6,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8669851309833,1.61541211396417e-05,363.0,1.0,0.019767751688507598,0.019767751688507598,v0,hcp,29.872889162440835 +7,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8669851309833,1.61541211396417e-05,507.0,1.0,0.020250425568674492,0.020250425568674492,v0,hcp,29.873033322576852 +8,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8669851309833,1.61541211396417e-05,900.0,1.0,0.002629096185711608,0.002629096185711608,v0,hcp,29.867770362750164 +9,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8669851309833,1.61541211396417e-05,1156.0,1.0,0.012417033904928059,0.012417033904928059,v0,hcp,29.870693724653396 +10,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8669851309833,1.61541211396417e-05,1300.0,1.0,0.0053542082413878395,0.0053542082413878395,v0,hcp,29.86858427156264 +11,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8669851309833,1.61541211396417e-05,1624.0,1.0,0.006163903951664184,-0.006163903951664184,v0,hcp,29.86514415870657 +12,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8669851309833,1.61541211396417e-05,2425.0,1.0,0.001712551043960566,-0.001712551043960566,v0,hcp,29.86647364361764 +13,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8669851309833,1.61541211396417e-05,2909.0,1.0,0.0038650427245010563,0.0038650427245010563,v0,hcp,29.86813950271913 +14,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8669851309833,1.61541211396417e-05,4062.0,1.0,0.00822244345895485,0.00822244345895485,v0,hcp,29.86944092694859 +15,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8669851309833,1.61541211396417e-05,4738.0,1.0,0.002051396474839366,0.002051396474839366,v0,hcp,29.867597821263413 +16,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8669851309833,1.61541211396417e-05,6307.0,1.0,0.0030704047993297136,0.0030704047993297136,v0,hcp,29.867902168328172 +17,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8669851309833,1.61541211396417e-05,7207.0,1.0,0.005227233569608079,0.005227233569608079,v0,hcp,29.868546348056288 +18,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8669851309833,1.61541211396417e-05,9256.0,1.0,2.166075442055531e-06,-2.166075442055531e-06,v0,hcp,29.866984484041872 +19,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8669851309833,1.61541211396417e-05,11637.0,1.0,0.00040764539039277534,0.00040764539039277534,v0,hcp,29.867106882371434 +20,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8669851309833,1.61541211396417e-05,14449.0,1.0,0.0015204608971609757,0.0015204608971609757,v0,hcp,29.867439246813372 +21,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8669851309833,1.61541211396417e-05,17650.0,1.0,0.00032951797420399865,0.00032951797420399865,v0,hcp,29.867083548067654 +22,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8669851309833,1.61541211396417e-05,23287.0,1.0,0.0007201877181835032,0.0007201877181835032,v0,hcp,29.867200229342004 +23,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8669851309833,1.61541211396417e-05,27612.0,1.0,0.0001076045866045641,0.0001076045866045641,v0,hcp,29.86701726922918 +24,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8669851309833,1.61541211396417e-05,35113.0,1.0,0.0002134721481266036,0.0002134721481266036,v0,hcp,29.867048888678042 +25,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8669851309833,1.61541211396417e-05,43862.0,1.0,0.00018935835722847693,0.00018935835722847693,v0,hcp,29.867041686615696 +26,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8669851309833,1.61541211396417e-05,53955.0,1.0,7.598938137445118e-05,7.598938137445118e-05,v0,hcp,29.867007826720535 +27,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8669851309833,1.61541211396417e-05,69712.0,1.0,0.00014354585589079663,0.00014354585589079663,v0,hcp,29.86702800380273 +28,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8669851309833,1.61541211396417e-05,83317.0,1.0,0.0001804448509863676,0.0001804448509863676,v0,hcp,29.86703902442011 +0,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,64.0,1.0,1.3941280876084226,-1.3941280876084226,B,bcc,231.00600229831386 +1,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,216.0,1.0,1.6311863633495192,-1.6311863633495192,B,bcc,230.45064100462403 +2,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,512.0,1.0,0.3990254824022656,0.3990254824022656,B,bcc,235.2068600127829 +3,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,1000.0,1.0,0.07346127347610272,-0.07346127347610272,B,bcc,234.0999555810536 +4,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,1728.0,1.0,0.17985855438354964,-0.17985855438354964,B,bcc,233.85069648480348 +5,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,2744.0,1.0,0.11628887798777934,0.11628887798777934,B,bcc,234.5444871599044 +6,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,4096.0,1.0,0.19118638725587095,0.19118638725587095,B,bcc,234.71995109387268 +7,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,5832.0,1.0,0.011793063223057709,0.011793063223057709,B,bcc,234.29968266745843 +8,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,8000.0,1.0,0.028611318050096944,-0.028611318050096944,B,bcc,234.20502649321412 +9,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,10648.0,1.0,0.008980544186888201,0.008980544186888201,B,bcc,234.2930937213203 +10,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,13824.0,1.0,0.019841059678472252,-0.019841059678472252,B,bcc,234.225572757714 +11,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,17576.0,1.0,0.031769989239110966,0.031769989239110966,B,bcc,234.3464830225253 +12,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,21952.0,1.0,0.011545233735946523,0.011545233735946523,B,bcc,234.29910207222653 +13,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,27000.0,1.0,0.030086654774201707,-0.030086654774201707,B,bcc,234.20157019155513 +14,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,32768.0,1.0,0.012325687555875972,0.012325687555875972,B,bcc,234.30093045742737 +15,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,39304.0,1.0,0.013334970223720249,0.013334970223720249,B,bcc,234.30329492467223 +16,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,46656.0,1.0,0.0022617561373035537,0.0022617561373035537,B,bcc,234.27735347849784 +17,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,54872.0,1.0,0.004971551601041565,0.004971551601041565,B,bcc,234.283701772012 +18,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,64000.0,1.0,0.015256176898831368,0.015256176898831368,B,bcc,234.30779577502727 +19,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,74088.0,1.0,0.003994266411189344,-0.003994266411189344,B,bcc,234.26269736592369 +20,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,85184.0,1.0,0.00526614818342915,-0.00526614818342915,B,bcc,234.25971770236103 +21,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,97336.0,1.0,0.0018641811359730194,-0.0018641811359730194,B,bcc,234.26768756046727 +22,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,110592.0,1.0,0.0018703585174904,-0.0018703585174904,B,bcc,234.26767308858868 +23,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,125000.0,1.0,0.006580302271671681,0.006580302271671681,B,bcc,234.28747062526497 +24,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,140608.0,1.0,0.003667828711860286,-0.003667828711860286,B,bcc,234.26346211822963 +25,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,157464.0,1.0,0.0004880878651776421,0.0004880878651776421,B,bcc,234.2731982693911 +26,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,175616.0,1.0,0.0064342134042809215,0.0064342134042809215,B,bcc,234.28712837987348 +27,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,195112.0,1.0,0.0029335407828938744,0.0029335407828938744,B,bcc,234.27892728219098 +28,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,216000.0,1.0,0.003847903753686972,-0.003847903753686972,B,bcc,234.26304025272893 +29,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,238328.0,1.0,0.0016195850233538301,-0.0016195850233538301,B,bcc,234.26826058080638 +30,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,262144.0,1.0,0.0007590093344346821,0.0007590093344346821,B,bcc,234.27383296268403 +31,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,287496.0,1.0,0.0031447396865834803,0.0031447396865834803,B,bcc,234.27942206220243 +32,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,314432.0,1.0,9.46577393756342e-05,9.46577393756342e-05,B,bcc,234.2722765725511 +33,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,234.27205481592003,0.000541633508955342,343000.0,1.0,0.0006362474628795067,-0.0006362474628795067,B,bcc,234.27056426591503 +0,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,64.0,1.0,4.1594092970384136,4.1594092970384136,E0,bcc,-7.209438182060109 +1,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,216.0,1.0,0.8540840763145165,-0.8540840763145165,E0,bcc,-6.862427088244472 +2,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,512.0,1.0,0.08530809251368995,0.08530809251368995,E0,bcc,-6.9274475200574495 +3,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,1000.0,1.0,0.22963672125452345,0.22963672125452345,E0,bcc,-6.937437287989421 +4,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,1728.0,1.0,0.0005702459629023216,-0.0005702459629023216,E0,bcc,-6.921503414031855 +5,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,2744.0,1.0,0.0910158251637134,0.0910158251637134,E0,bcc,-6.927842583220516 +6,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,4096.0,1.0,0.041528473955507635,0.041528473955507635,E0,bcc,-6.92441729498456 +7,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,5832.0,1.0,0.0013204246435444642,-0.0013204246435444642,E0,bcc,-6.921451490092768 +8,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,8000.0,1.0,0.02083639053119373,0.02083639053119373,E0,bcc,-6.922985083556784 +9,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,10648.0,1.0,0.005183918429438306,0.005183918429438306,E0,bcc,-6.921901690987878 +10,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,13824.0,1.0,0.003964859224900105,-0.003964859224900105,E0,bcc,-6.9212684544191845 +11,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,17576.0,1.0,0.010198716778346712,0.010198716778346712,E0,bcc,-6.922248792406137 +12,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,21952.0,1.0,0.0034164858350936218,0.0034164858350936218,E0,bcc,-6.921779357382917 +13,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,27000.0,1.0,7.422116383061318e-06,7.422116383061318e-06,E0,bcc,-6.921543397575689 +14,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,32768.0,1.0,0.004955321570244047,0.004955321570244047,E0,bcc,-6.9218858685582365 +15,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,39304.0,1.0,0.002220755308644074,0.002220755308644074,E0,bcc,-6.921696594381753 +16,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,46656.0,1.0,0.0010993414948886216,0.0010993414948886216,E0,bcc,-6.921618975243729 +17,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,54872.0,1.0,0.0013878661722977663,0.0013878661722977663,E0,bcc,-6.921638945603006 +18,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,64000.0,1.0,0.00011368664641663904,-0.00011368664641663904,E0,bcc,-6.921535014980735 +19,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,74088.0,1.0,0.0005329536471420634,0.0005329536471420634,E0,bcc,-6.921579772465958 +20,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,85184.0,1.0,0.0005485044184415494,0.0005485044184415494,E0,bcc,-6.921580848819263 +21,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,97336.0,1.0,0.0003544824937167393,-0.0003544824937167393,E0,bcc,-6.921518348192902 +22,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,110592.0,1.0,0.00047272354483444414,0.00047272354483444414,E0,bcc,-6.921575603613597 +23,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,125000.0,1.0,0.0006859860276585879,0.0006859860276585879,E0,bcc,-6.921590364667802 +24,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,140608.0,1.0,2.5831980282535976e-06,2.5831980282535976e-06,E0,bcc,-6.92154306264788 +25,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,157464.0,1.0,0.00023798946415369966,0.00023798946415369966,E0,bcc,-6.921559356393541 +26,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,175616.0,1.0,0.0003092826550499127,0.0003092826550499127,E0,bcc,-6.921564290982322 +27,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,195112.0,1.0,1.4014315215510517e-05,-1.4014315215510517e-05,E0,bcc,-6.921541913843883 +28,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,216000.0,1.0,2.7253238857095583e-05,2.7253238857095583e-05,E0,bcc,-6.921544770195335 +29,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,238328.0,1.0,8.454685453824015e-06,-8.454685453824015e-06,E0,bcc,-6.921542298656041 +30,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,262144.0,1.0,7.499866737361343e-05,-7.499866737361343e-05,E0,bcc,-6.921537692785796 +31,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,287496.0,1.0,9.925011740751894e-05,9.925011740751894e-05,E0,bcc,-6.921549753490159 +32,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,314432.0,1.0,4.1890511473142384e-05,4.1890511473142384e-05,E0,bcc,-6.921545783320436 +33,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-6.92154288385072,6.41171766918925e-07,343000.0,1.0,3.2522938669346256e-05,-3.2522938669346256e-05,E0,bcc,-6.921540632761573 +0,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,64.0,1.0,1.134248209149844,1.134248209149844,dB,bcc,5.233244995678628 +1,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,216.0,1.0,3.952988851365493,-3.952988851365493,dB,bcc,4.970003231783614 +2,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,512.0,1.0,0.18612136853721573,0.18612136853721573,dB,bcc,5.184183672420027 +3,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,1000.0,1.0,0.1443723149592671,0.1443723149592671,dB,bcc,5.182023345630833 +4,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,1728.0,1.0,0.04132861455863451,-0.04132861455863451,dB,bcc,5.1724141531238335 +5,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,2744.0,1.0,0.2620125541290699,-0.2620125541290699,dB,bcc,5.160994746317198 +6,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,4096.0,1.0,0.4528719832893367,0.4528719832893367,dB,bcc,5.197986823622168 +7,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,5832.0,1.0,0.22026853921556527,0.22026853921556527,dB,bcc,5.185950635770559 +8,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,8000.0,1.0,0.20925171090260464,0.20925171090260464,dB,bcc,5.185380564180983 +9,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,10648.0,1.0,0.0979710147597451,0.0979710147597451,dB,bcc,5.179622285887353 +10,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,13824.0,1.0,0.430875899850936,-0.430875899850936,dB,bcc,5.152256823461184 +11,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,17576.0,1.0,0.02167099404936664,-0.02167099404936664,dB,bcc,5.173431347061385 +12,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,21952.0,1.0,0.037475672281737975,-0.037475672281737975,dB,bcc,5.1726135256533805 +13,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,27000.0,1.0,0.18167945396426272,-0.18167945396426272,dB,bcc,5.165151624940108 +14,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,32768.0,1.0,0.052191104015047236,-0.052191104015047236,dB,bcc,5.171852067879764 +15,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,39304.0,1.0,0.0205918540956652,0.0205918540956652,dB,bcc,5.175618260421345 +16,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,46656.0,1.0,0.0960788912387784,0.0960788912387784,dB,bcc,5.179524376958157 +17,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,54872.0,1.0,0.16758916211835145,0.16758916211835145,dB,bcc,5.183224713627949 +18,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,64000.0,1.0,0.03746550743983724,0.03746550743983724,dB,bcc,5.176491396510117 +19,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,74088.0,1.0,0.014473321702050278,0.014473321702050278,dB,bcc,5.175301653736698 +20,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,85184.0,1.0,0.017893055891236638,-0.017893055891236638,dB,bcc,5.17362683846326 +21,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,97336.0,1.0,0.09028009089569933,-0.09028009089569933,dB,bcc,5.16988113317156 +22,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,110592.0,1.0,0.04876752666023457,-0.04876752666023457,dB,bcc,5.17202922269504 +23,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,125000.0,1.0,0.02956856625944573,0.02956856625944573,dB,bcc,5.176082765125148 +24,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,140608.0,1.0,0.05408721281371709,0.05408721281371709,dB,bcc,5.177351495418328 +25,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,157464.0,1.0,0.04169326148650825,0.04169326148650825,dB,bcc,5.176710163872306 +26,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,175616.0,1.0,0.05076508743365925,-0.05076508743365925,dB,bcc,5.171925857859623 +27,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,195112.0,1.0,0.07727323635145149,0.07727323635145149,dB,bcc,5.178551268430905 +28,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,216000.0,1.0,0.07303963458252691,0.07303963458252691,dB,bcc,5.178332198475244 +29,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,238328.0,1.0,0.011584080827433379,0.011584080827433379,dB,bcc,5.175152148444315 +30,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,262144.0,1.0,0.0024998065362051877,-0.0024998065362051877,dB,bcc,5.1744233702670845 +31,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,287496.0,1.0,0.011478377862591971,-0.011478377862591971,dB,bcc,5.173958769359931 +32,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,314432.0,1.0,0.02937364561838692,-0.02937364561838692,dB,bcc,5.173032769294793 +33,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.1745527240743,0.00019081918204041202,343000.0,1.0,0.013678071662254309,0.013678071662254309,dB,bcc,5.175260503104101 +0,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,64.0,1.0,0.6362936531353688,-0.6362936531353688,v0,bcc,14.311092420608047 +1,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,216.0,1.0,0.6296914241407395,0.6296914241407395,v0,bcc,14.493428910561054 +2,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,512.0,1.0,0.016297833887041566,-0.016297833887041566,v0,bcc,14.400388782387061 +3,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,1000.0,1.0,0.09119412926020548,-0.09119412926020548,v0,bcc,14.389601666603507 +4,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,1728.0,1.0,0.030720069280106867,0.030720069280106867,v0,bcc,14.407160646907688 +5,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,2744.0,1.0,0.025650740204806132,-0.025650740204806132,v0,bcc,14.3990417079709 +6,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,4096.0,1.0,0.01911072240262288,-0.01911072240262288,v0,bcc,14.399983649476914 +7,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,5832.0,1.0,0.0014295327843345306,-0.0014295327843345306,v0,bcc,14.402530224559875 +8,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,8000.0,1.0,0.008461413482246178,-0.008461413482246178,v0,bcc,14.401517441338935 +9,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,10648.0,1.0,0.001996485331481369,-0.001996485331481369,v0,bcc,14.402448567880606 +10,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,13824.0,1.0,0.009431315461332995,0.009431315461332995,v0,bcc,14.404094483872699 +11,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,17576.0,1.0,0.002344463048863798,-0.002344463048863798,v0,bcc,14.402398449568224 +12,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,21952.0,1.0,0.0013658907168617315,-0.0013658907168617315,v0,bcc,14.402539390758912 +13,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,27000.0,1.0,0.0036123186406668228,0.0036123186406668228,v0,bcc,14.403256389116 +14,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,32768.0,1.0,0.0002090498316497892,-0.0002090498316497892,v0,bcc,14.402706007498894 +15,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,39304.0,1.0,0.002492418783303971,-0.002492418783303971,v0,bcc,14.402377139894226 +16,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,46656.0,1.0,0.0009416550217201358,-0.0009416550217201358,v0,bcc,14.402600492306595 +17,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,54872.0,1.0,0.001748390018677324,-0.001748390018677324,v0,bcc,14.402484300393825 +18,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,64000.0,1.0,0.0008108445873797014,-0.0008108445873797014,v0,bcc,14.402619332588264 +19,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,74088.0,1.0,6.923724930428959e-05,6.923724930428959e-05,v0,bcc,14.402746088452814 +20,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,85184.0,1.0,0.00010444109948855616,-0.00010444109948855616,v0,bcc,14.402721074018546 +21,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,97336.0,1.0,0.0008441463660703564,0.0008441463660703564,v0,bcc,14.402857696568038 +22,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,110592.0,1.0,0.0006123659828673738,0.0006123659828673738,v0,bcc,14.40282431385108 +23,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,125000.0,1.0,0.00040408913709936604,-0.00040408913709936604,v0,bcc,14.402677916502409 +24,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,140608.0,1.0,0.0003938785528235317,-0.0003938785528235317,v0,bcc,14.402679387105918 +25,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,157464.0,1.0,3.855635806588192e-05,-3.855635806588192e-05,v0,bcc,14.402730563223992 +26,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,175616.0,1.0,0.00015695786860708672,-0.00015695786860708672,v0,bcc,14.402713510166874 +27,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,195112.0,1.0,0.0007631556617305103,-0.0007631556617305103,v0,bcc,14.402626201098386 +28,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,216000.0,1.0,0.00022956107874513447,-0.00022956107874513447,v0,bcc,14.402703053318104 +29,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,238328.0,1.0,3.8109175823200336e-05,3.8109175823200336e-05,v0,bcc,14.402741605158528 +30,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,262144.0,1.0,0.00022659833401726377,0.00022659833401726377,v0,bcc,14.402768752754593 +31,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,287496.0,1.0,2.654227809384151e-05,2.654227809384151e-05,v0,bcc,14.402739939208775 +32,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,314432.0,1.0,5.4641388297429604e-05,-5.4641388297429604e-05,v0,bcc,14.402728246539533 +33,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,14.4027361163945,2.02914373665378e-06,343000.0,1.0,6.097699855374145e-06,6.097699855374145e-06,v0,bcc,14.40273699463012 +0,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,255.29029686792305,0.00384707475790723,16.0,1.0,1.78329364157823,1.78329364157823,B,hcp,259.84287249953485 +1,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,255.29029686792305,0.00384707475790723,36.0,1.0,0.8968281263443675,-0.8968281263443675,B,hcp,253.00078168178348 +2,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,255.29029686792305,0.00384707475790723,128.0,1.0,0.05715848645688376,0.05715848645688376,B,hcp,255.436216937684 +3,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,255.29029686792305,0.00384707475790723,243.0,1.0,0.10849992846796233,0.10849992846796233,B,hcp,255.5672866574104 +4,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,255.29029686792305,0.00384707475790723,363.0,1.0,0.005250270313648311,-0.005250270313648311,B,hcp,255.27689343725297 +5,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,255.29029686792305,0.00384707475790723,507.0,1.0,0.022906220385534817,-0.022906220385534817,B,hcp,255.2318195098996 +6,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,255.29029686792305,0.00384707475790723,900.0,1.0,0.020961108121213125,-0.020961108121213125,B,hcp,255.2367851927736 +7,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,255.29029686792305,0.00384707475790723,1156.0,1.0,0.06339640173131031,-0.06339640173131031,B,hcp,255.1284520057396 +8,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,255.29029686792305,0.00384707475790723,1300.0,1.0,0.03922309472630669,-0.03922309472630669,B,hcp,255.19016411295547 +9,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,255.29029686792305,0.00384707475790723,1624.0,1.0,0.006899218381753741,-0.006899218381753741,B,hcp,255.2726838328347 +10,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,255.29029686792305,0.00384707475790723,2425.0,1.0,0.004325477958102335,-0.004325477958102335,B,hcp,255.27925434240285 +11,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,255.29029686792305,0.00384707475790723,2909.0,1.0,0.013046484010638794,-0.013046484010638794,B,hcp,255.25699046016143 +12,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,255.29029686792305,0.00384707475790723,4062.0,1.0,0.006503936881051842,-0.006503936881051842,B,hcp,255.27369294815128 +13,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,255.29029686792305,0.00384707475790723,6307.0,1.0,0.010405040376466496,-0.010405040376466496,B,hcp,255.26373380945674 +14,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,255.29029686792305,0.00384707475790723,7207.0,1.0,0.015296751283294444,-0.015296751283294444,B,hcp,255.2512457461608 +15,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,255.29029686792305,0.00384707475790723,9256.0,1.0,0.0007262205698038977,0.0007262205698038977,B,hcp,255.2921508385716 +16,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,255.29029686792305,0.00384707475790723,11637.0,1.0,0.009762218146255237,-0.009762218146255237,B,hcp,255.26537487223655 +17,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,255.29029686792305,0.00384707475790723,14449.0,1.0,0.004204154027618019,0.004204154027618019,B,hcp,255.3010296652209 +18,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,255.29029686792305,0.00384707475790723,17650.0,1.0,0.0021952593276633988,-0.0021952593276633988,B,hcp,255.28469258386843 +19,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,255.29029686792305,0.00384707475790723,23287.0,1.0,0.006034999267390657,-0.006034999267390657,B,hcp,255.27489010037732 +20,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,255.29029686792305,0.00384707475790723,27612.0,1.0,0.0034034698313228353,0.0034034698313228353,B,hcp,255.29898559615924 +21,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,255.29029686792305,0.00384707475790723,35113.0,1.0,0.006455138030714015,-0.006455138030714015,B,hcp,255.27381752688117 +22,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,255.29029686792305,0.00384707475790723,43862.0,1.0,0.0008399407651291914,0.0008399407651291914,B,hcp,255.29244115519586 +23,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,255.29029686792305,0.00384707475790723,53955.0,1.0,0.0027774421049403717,-0.0027774421049403717,B,hcp,255.283206327728 +24,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,255.29029686792305,0.00384707475790723,69712.0,1.0,0.004362409187170995,0.004362409187170995,B,hcp,255.3014336752876 +25,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,255.29029686792305,0.00384707475790723,83317.0,1.0,0.0027242297054821834,-0.0027242297054821834,B,hcp,255.28334217382059 +0,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-14.477761092200401,8.30845272563604e-06,16.0,1.0,2.1952430667383642,2.1952430667383642,E0,hcp,-14.795583138795875 +1,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-14.477761092200401,8.30845272563604e-06,36.0,1.0,0.20002041756481956,-0.20002041756481956,E0,hcp,-14.448802614009745 +2,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-14.477761092200401,8.30845272563604e-06,128.0,1.0,0.004812642401453415,-0.004812642401453415,E0,hcp,-14.477064329331295 +3,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-14.477761092200401,8.30845272563604e-06,243.0,1.0,0.0061854741538301655,0.0061854741538301655,E0,hcp,-14.478656610370813 +4,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-14.477761092200401,8.30845272563604e-06,363.0,1.0,0.04800877637821585,-0.04800877637821585,E0,hcp,-14.470810496253073 +5,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-14.477761092200401,8.30845272563604e-06,507.0,1.0,0.021345439994409552,-0.021345439994409552,E0,hcp,-14.474670750393932 +6,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-14.477761092200401,8.30845272563604e-06,900.0,1.0,0.004368629901210018,-0.004368629901210018,E0,hcp,-14.477128612400303 +7,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-14.477761092200401,8.30845272563604e-06,1156.0,1.0,0.0254012061830586,-0.0254012061830586,E0,hcp,-14.47408356625468 +8,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-14.477761092200401,8.30845272563604e-06,1300.0,1.0,0.013976451691857872,-0.013976451691857872,E0,hcp,-14.475737614915287 +9,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-14.477761092200401,8.30845272563604e-06,1624.0,1.0,0.00034745017311154063,-0.00034745017311154063,E0,hcp,-14.477710789194427 +10,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-14.477761092200401,8.30845272563604e-06,2425.0,1.0,0.0003684830980224473,-0.0003684830980224473,E0,hcp,-14.477707744097804 +11,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-14.477761092200401,8.30845272563604e-06,2909.0,1.0,0.005730001360617583,-0.005730001360617583,E0,hcp,-14.476931516292831 +12,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-14.477761092200401,8.30845272563604e-06,4062.0,1.0,0.0028822414084656114,-0.0028822414084656114,E0,hcp,-14.477343808175185 +13,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-14.477761092200401,8.30845272563604e-06,6307.0,1.0,0.003263487315426123,-0.003263487315426123,E0,hcp,-14.4772886123036 +14,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-14.477761092200401,8.30845272563604e-06,7207.0,1.0,0.002058863679305145,-0.002058863679305145,E0,hcp,-14.477463014835696 +15,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-14.477761092200401,8.30845272563604e-06,9256.0,1.0,0.0005020586712795381,0.0005020586712795381,E0,hcp,-14.477833779055373 +16,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-14.477761092200401,8.30845272563604e-06,11637.0,1.0,0.0007227909686738687,-0.0007227909686738687,E0,hcp,-14.477656448250759 +17,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-14.477761092200401,8.30845272563604e-06,14449.0,1.0,0.0006019082915355839,-0.0006019082915355839,E0,hcp,-14.47767394935596 +18,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-14.477761092200401,8.30845272563604e-06,17650.0,1.0,0.0005319502952493049,-0.0005319502952493049,E0,hcp,-14.477684077707524 +19,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-14.477761092200401,8.30845272563604e-06,23287.0,1.0,4.03362454944947e-05,4.03362454944947e-05,E0,hcp,-14.477766931985656 +20,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-14.477761092200401,8.30845272563604e-06,27612.0,1.0,0.0001823522845983277,0.0001823522845983277,E0,hcp,-14.477787492728512 +21,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-14.477761092200401,8.30845272563604e-06,35113.0,1.0,0.00033769548701172527,-0.00033769548701172527,E0,hcp,-14.477712201454572 +22,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-14.477761092200401,8.30845272563604e-06,43862.0,1.0,0.00021406168605146182,-0.00021406168605146182,E0,hcp,-14.477730100860903 +23,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-14.477761092200401,8.30845272563604e-06,53955.0,1.0,7.346410940012228e-07,7.346410940012228e-07,E0,hcp,-14.477761198559985 +24,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-14.477761092200401,8.30845272563604e-06,69712.0,1.0,3.0538236565771066e-05,3.0538236565771066e-05,E0,hcp,-14.477765513453331 +25,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-14.477761092200401,8.30845272563604e-06,83317.0,1.0,0.00014852451268402504,-0.00014852451268402504,E0,hcp,-14.477739589176293 +0,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21212781749523,0.000562627681576275,16.0,1.0,1.0340718022478788,-1.0340718022478788,dB,hcp,5.1582306734373935 +1,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21212781749523,0.000562627681576275,36.0,1.0,0.6931371413401717,0.6931371413401717,dB,hcp,5.248255011252413 +2,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21212781749523,0.000562627681576275,128.0,1.0,0.14355747742915778,-0.14355747742915778,dB,hcp,5.204645418280051 +3,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21212781749523,0.000562627681576275,243.0,1.0,0.03850803704336935,-0.03850803704336935,dB,hcp,5.2101207293845215 +4,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21212781749523,0.000562627681576275,363.0,1.0,0.014568529278305688,0.014568529278305688,dB,hcp,5.212887147862345 +5,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21212781749523,0.000562627681576275,507.0,1.0,0.34569345253347755,0.34569345253347755,dB,hcp,5.230145802097987 +6,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21212781749523,0.000562627681576275,900.0,1.0,0.09994180323956904,0.09994180323956904,dB,hcp,5.217336912023185 +7,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21212781749523,0.000562627681576275,1156.0,1.0,0.13689958945030328,-0.13689958945030328,dB,hcp,5.204992435911454 +8,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21212781749523,0.000562627681576275,1300.0,1.0,0.0006894837471995655,-0.0006894837471995655,dB,hcp,5.2120918807210455 +9,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21212781749523,0.000562627681576275,1624.0,1.0,0.036551597227038934,0.036551597227038934,dB,hcp,5.21403293346204 +10,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21212781749523,0.000562627681576275,2425.0,1.0,0.024886389521289142,-0.024886389521289142,dB,hcp,5.210830707064222 +11,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21212781749523,0.000562627681576275,2909.0,1.0,0.12866098691926894,0.12866098691926894,dB,hcp,5.2188337925847135 +12,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21212781749523,0.000562627681576275,4062.0,1.0,0.015699406251598557,-0.015699406251598557,dB,hcp,5.211309544374809 +13,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21212781749523,0.000562627681576275,6307.0,1.0,0.08008861024598428,0.08008861024598428,dB,hcp,5.216302138228507 +14,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21212781749523,0.000562627681576275,7207.0,1.0,0.026553793271266318,-0.026553793271266318,dB,hcp,5.2107437998495385 +15,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21212781749523,0.000562627681576275,9256.0,1.0,0.021453917857552254,0.021453917857552254,dB,hcp,5.2132460231158255 +16,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21212781749523,0.000562627681576275,11637.0,1.0,0.02457714374606973,-0.02457714374606973,dB,hcp,5.210846825349296 +17,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21212781749523,0.000562627681576275,14449.0,1.0,0.012665156362820406,-0.012665156362820406,dB,hcp,5.2114676933573145 +18,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21212781749523,0.000562627681576275,17650.0,1.0,0.02847941739658593,0.02847941739658593,dB,hcp,5.2136122011316175 +19,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21212781749523,0.000562627681576275,23287.0,1.0,0.057916035632562486,0.057916035632562486,dB,hcp,5.215146475299226 +20,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21212781749523,0.000562627681576275,27612.0,1.0,0.06758083138325517,0.06758083138325517,dB,hcp,5.215650216807052 +21,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21212781749523,0.000562627681576275,35113.0,1.0,0.002012792025163012,-0.002012792025163012,dB,hcp,5.2120229082021785 +22,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21212781749523,0.000562627681576275,43862.0,1.0,0.01368495802617006,-0.01368495802617006,dB,hcp,5.211414539991136 +23,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21212781749523,0.000562627681576275,53955.0,1.0,0.02588771342385391,0.02588771342385391,dB,hcp,5.2134771182079085 +24,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21212781749523,0.000562627681576275,69712.0,1.0,0.029146129998943476,-0.029146129998943476,dB,hcp,5.210608683945832 +25,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21212781749523,0.000562627681576275,83317.0,1.0,0.01938855243445132,0.01938855243445132,dB,hcp,5.213138373630076 +0,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,28.067818485676106,1.4246429185473499e-05,16.0,1.0,0.8625871365011544,-0.8625871365011544,v0,hcp,27.82570909392217 +1,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,28.067818485676106,1.4246429185473499e-05,36.0,1.0,0.4153456118127581,0.4153456118127581,v0,hcp,28.184396938087932 +2,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,28.067818485676106,1.4246429185473499e-05,128.0,1.0,0.0011375045450639726,-0.0011375045450639726,v0,hcp,28.06749921296513 +3,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,28.067818485676106,1.4246429185473499e-05,243.0,1.0,0.005825512924316943,0.005825512924316943,v0,hcp,28.069453580069567 +4,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,28.067818485676106,1.4246429185473499e-05,363.0,1.0,0.02909814549022245,0.02909814549022245,v0,hcp,28.075985700335004 +5,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,28.067818485676106,1.4246429185473499e-05,507.0,1.0,0.004915369988696839,0.004915369988696839,v0,hcp,28.069198122802433 +6,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,28.067818485676106,1.4246429185473499e-05,900.0,1.0,0.015818430809145072,0.015818430809145072,v0,hcp,28.072258374122896 +7,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,28.067818485676106,1.4246429185473499e-05,1156.0,1.0,0.02973770584510832,0.02973770584510832,v0,hcp,28.076165210974523 +8,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,28.067818485676106,1.4246429185473499e-05,1300.0,1.0,0.02029556236943003,0.02029556236943003,v0,hcp,28.073515007282605 +9,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,28.067818485676106,1.4246429185473499e-05,1624.0,1.0,0.0089247985787196,0.0089247985787196,v0,hcp,28.070323481941394 +10,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,28.067818485676106,1.4246429185473499e-05,2425.0,1.0,0.003487366952647751,0.003487366952647751,v0,hcp,28.06879731350231 +11,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,28.067818485676106,1.4246429185473499e-05,2909.0,1.0,0.0049908785408875524,0.0049908785408875524,v0,hcp,28.069219316405807 +12,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,28.067818485676106,1.4246429185473499e-05,4062.0,1.0,0.002390670655959527,0.002390670655959527,v0,hcp,28.06848949477641 +13,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,28.067818485676106,1.4246429185473499e-05,6307.0,1.0,0.0025488874039289945,0.0025488874039289945,v0,hcp,28.068533902766045 +14,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,28.067818485676106,1.4246429185473499e-05,7207.0,1.0,0.001995836741532141,0.001995836741532141,v0,hcp,28.06837867350999 +15,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,28.067818485676106,1.4246429185473499e-05,9256.0,1.0,0.000623273553469566,0.000623273553469566,v0,hcp,28.067993424965767 +16,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,28.067818485676106,1.4246429185473499e-05,11637.0,1.0,0.0007264043219085711,0.0007264043219085711,v0,hcp,28.068022371522652 +17,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,28.067818485676106,1.4246429185473499e-05,14449.0,1.0,0.0006146862543346751,0.0006146862543346751,v0,hcp,28.06799101469823 +18,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,28.067818485676106,1.4246429185473499e-05,17650.0,1.0,0.0006013962313472358,0.0006013962313472358,v0,hcp,28.067987284478697 +19,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,28.067818485676106,1.4246429185473499e-05,23287.0,1.0,0.0006944668785085374,0.0006944668785085374,v0,hcp,28.068013407379013 +20,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,28.067818485676106,1.4246429185473499e-05,27612.0,1.0,3.16834495127535e-05,3.16834495127535e-05,v0,hcp,28.06782737852921 +21,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,28.067818485676106,1.4246429185473499e-05,35113.0,1.0,0.00032791136270126064,0.00032791136270126064,v0,hcp,28.067910523242183 +22,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,28.067818485676106,1.4246429185473499e-05,43862.0,1.0,0.0005689685719188071,0.0005689685719188071,v0,hcp,28.067978182742113 +23,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,28.067818485676106,1.4246429185473499e-05,53955.0,1.0,8.503641495088141e-05,8.503641495088141e-05,v0,hcp,28.067842353542705 +24,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,28.067818485676106,1.4246429185473499e-05,69712.0,1.0,0.00016050689147000812,0.00016050689147000812,v0,hcp,28.06786353645906 +25,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,28.067818485676106,1.4246429185473499e-05,83317.0,1.0,0.00014094646478561186,0.00014094646478561186,v0,hcp,28.067858046274004 +0,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,315.591615718568,0.00126362522995399,4.0,1.0,16.241646532197837,-16.241646532197837,B,hcp,264.33434100830607 +1,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,315.591615718568,0.00126362522995399,16.0,1.0,0.7179757217341093,0.7179757217341093,B,hcp,317.85748689925566 +2,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,315.591615718568,0.00126362522995399,36.0,1.0,1.094953740884195,1.094953740884195,B,hcp,319.0471979207953 +3,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,315.591615718568,0.00126362522995399,162.0,1.0,0.08320928085305929,-0.08320928085305929,B,hcp,315.329014204696 +4,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,315.591615718568,0.00126362522995399,243.0,1.0,0.24886977218045045,0.24886977218045045,B,hcp,316.37702785362734 +5,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,315.591615718568,0.00126362522995399,363.0,1.0,0.08521848264552953,0.08521848264552953,B,hcp,315.86055810483987 +6,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,315.591615718568,0.00126362522995399,507.0,1.0,0.050213754031857225,-0.050213754031857225,B,hcp,315.43314532090596 +7,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,315.591615718568,0.00126362522995399,900.0,1.0,0.012718729315970182,-0.012718729315970182,B,hcp,315.5514764752208 +8,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,315.591615718568,0.00126362522995399,1156.0,1.0,0.02165215499950589,-0.02165215499950589,B,hcp,315.52328333276716 +9,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,315.591615718568,0.00126362522995399,1300.0,1.0,0.02786939148260026,0.02786939148260026,B,hcp,315.67956918143886 +10,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,315.591615718568,0.00126362522995399,1624.0,1.0,0.0009634717877266508,0.0009634717877266508,B,hcp,315.5946563547499 +11,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,315.591615718568,0.00126362522995399,2425.0,1.0,0.022555718338650457,0.022555718338650457,B,hcp,315.66279967450987 +12,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,315.591615718568,0.00126362522995399,2909.0,1.0,0.027620868071606682,0.027620868071606682,B,hcp,315.67878486239067 +13,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,315.591615718568,0.00126362522995399,4062.0,1.0,0.005668213637910024,0.005668213637910024,B,hcp,315.60950412557025 +14,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,315.591615718568,0.00126362522995399,4738.0,1.0,0.011105792489504464,-0.011105792489504464,B,hcp,315.55656676861196 +15,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,315.591615718568,0.00126362522995399,6307.0,1.0,0.002497492989413109,-0.002497492989413109,B,hcp,315.58373384009025 +16,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,315.591615718568,0.00126362522995399,7207.0,1.0,0.0020624859767974873,-0.0020624859767974873,B,hcp,315.5851066857498 +17,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,315.591615718568,0.00126362522995399,9256.0,1.0,0.0005816296584850442,0.0005816296584850442,B,hcp,315.5934512930047 +18,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,315.591615718568,0.00126362522995399,11637.0,1.0,0.0045469383805039065,-0.0045469383805039065,B,hcp,315.5772659622673 +19,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,315.591615718568,0.00126362522995399,14449.0,1.0,0.0023027884216531673,0.0023027884216531673,B,hcp,315.5988831257545 +20,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,315.591615718568,0.00126362522995399,17650.0,1.0,0.002239190242630888,-0.002239190242630888,B,hcp,315.58454902190226 +21,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,315.591615718568,0.00126362522995399,23287.0,1.0,0.001804110113261347,-0.001804110113261347,B,hcp,315.5859220983122 +22,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,315.591615718568,0.00126362522995399,27612.0,1.0,0.0025533638354657074,-0.0025533638354657074,B,hcp,315.58355751638453 +23,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,315.591615718568,0.00126362522995399,35113.0,1.0,0.0013640740953205668,-0.0013640740953205668,B,hcp,315.5873108150909 +24,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,315.591615718568,0.00126362522995399,43862.0,1.0,0.004683582880200554,-0.004683582880200554,B,hcp,315.57683472368285 +25,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,315.591615718568,0.00126362522995399,53955.0,1.0,0.0014984573863427596,-0.0014984573863427596,B,hcp,315.58688671269164 +26,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,315.591615718568,0.00126362522995399,69712.0,1.0,0.001284608167914066,-0.001284608167914066,B,hcp,315.5875616028952 +27,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,315.591615718568,0.00126362522995399,83317.0,1.0,0.0016247089624846667,-0.0016247089624846667,B,hcp,315.58648827330256 +28,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,315.591615718568,0.00126362522995399,104062.0,1.0,6.773775611300893e-05,6.773775611300893e-05,B,hcp,315.59182949324696 +0,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,-18.5065912502166,5.30207810440198e-06,4.0,1.0,9.419844542392854,-9.419844542392854,E0,hcp,-16.76329912435012 +1,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,-18.5065912502166,5.30207810440198e-06,16.0,1.0,1.4814532267322678,1.4814532267322678,E0,hcp,-18.780757743451087 +2,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,-18.5065912502166,5.30207810440198e-06,36.0,1.0,1.1260242609338704,1.1260242609338704,E0,hcp,-18.714979957565905 +3,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,-18.5065912502166,5.30207810440198e-06,162.0,1.0,0.09842263958394283,-0.09842263958394283,E0,hcp,-18.48837657461113 +4,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,-18.5065912502166,5.30207810440198e-06,243.0,1.0,0.013839516928310204,0.013839516928310204,E0,hcp,-18.50915247304553 +5,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,-18.5065912502166,5.30207810440198e-06,363.0,1.0,0.020895675334896783,-0.020895675334896783,E0,hcp,-18.502724172993396 +6,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,-18.5065912502166,5.30207810440198e-06,507.0,1.0,0.04696222002126573,-0.04696222002126573,E0,hcp,-18.49790014411524 +7,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,-18.5065912502166,5.30207810440198e-06,900.0,1.0,0.010531991332762392,0.010531991332762392,E0,hcp,-18.508540362803064 +8,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,-18.5065912502166,5.30207810440198e-06,1156.0,1.0,0.006400386741870089,-0.006400386741870089,E0,hcp,-18.50540675680385 +9,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,-18.5065912502166,5.30207810440198e-06,1300.0,1.0,0.011926764932671034,-0.011926764932671034,E0,hcp,-18.504384012581138 +10,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,-18.5065912502166,5.30207810440198e-06,1624.0,1.0,0.0028167023562587932,-0.0028167023562587932,E0,hcp,-18.506069974624797 +11,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,-18.5065912502166,5.30207810440198e-06,2425.0,1.0,0.004799860569290586,-0.004799860569290586,E0,hcp,-18.505702959640466 +12,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,-18.5065912502166,5.30207810440198e-06,2909.0,1.0,0.0028224140905043662,-0.0028224140905043662,E0,hcp,-18.506068917577483 +13,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,-18.5065912502166,5.30207810440198e-06,4062.0,1.0,0.0013796132464323721,-0.0013796132464323721,E0,hcp,-18.50633593083225 +14,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,-18.5065912502166,5.30207810440198e-06,4738.0,1.0,0.005331586055561209,-0.005331586055561209,E0,hcp,-18.505604555378145 +15,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,-18.5065912502166,5.30207810440198e-06,6307.0,1.0,0.0007786257452135329,-0.0007786257452135329,E0,hcp,-18.506447153132566 +16,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,-18.5065912502166,5.30207810440198e-06,7207.0,1.0,0.002863452705999921,-0.002863452705999921,E0,hcp,-18.506061322728655 +17,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,-18.5065912502166,5.30207810440198e-06,9256.0,1.0,0.00027515509109394507,-0.00027515509109394507,E0,hcp,-18.506540328388585 +18,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,-18.5065912502166,5.30207810440198e-06,11637.0,1.0,0.00013939390894815275,-0.00013939390894815275,E0,hcp,-18.506565453155645 +19,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,-18.5065912502166,5.30207810440198e-06,14449.0,1.0,0.00035374566441464855,0.00035374566441464855,E0,hcp,-18.506656716480784 +20,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,-18.5065912502166,5.30207810440198e-06,17650.0,1.0,0.0007322641022051831,-0.0007322641022051831,E0,hcp,-18.50645573309233 +21,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,-18.5065912502166,5.30207810440198e-06,23287.0,1.0,0.0001630511845857452,-0.0001630511845857452,E0,hcp,-18.506561075000345 +22,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,-18.5065912502166,5.30207810440198e-06,27612.0,1.0,0.0002907843645075128,-0.0002907843645075128,E0,hcp,-18.506537435942843 +23,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,-18.5065912502166,5.30207810440198e-06,35113.0,1.0,7.702230329370334e-05,-7.702230329370334e-05,E0,hcp,-18.50657699601376 +24,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,-18.5065912502166,5.30207810440198e-06,43862.0,1.0,0.00023001199889190709,-0.00023001199889190709,E0,hcp,-18.50654868283614 +25,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,-18.5065912502166,5.30207810440198e-06,53955.0,1.0,1.6481702548576027e-05,-1.6481702548576027e-05,E0,hcp,-18.50658820001528 +26,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,-18.5065912502166,5.30207810440198e-06,69712.0,1.0,0.00015509341184980917,-0.00015509341184980917,E0,hcp,-18.50656254771281 +27,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,-18.5065912502166,5.30207810440198e-06,83317.0,1.0,9.053646174622149e-05,-9.053646174622149e-05,E0,hcp,-18.50657449500369 +28,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,-18.5065912502166,5.30207810440198e-06,104062.0,1.0,4.9524256490777506e-05,-4.9524256490777506e-05,E0,hcp,-18.506582084964887 +0,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,4.9076558929041,0.00043217553263215,4.0,1.0,5.149510452053222,5.149510452053222,dB,hcp,5.160376146060003 +1,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,4.9076558929041,0.00043217553263215,16.0,1.0,0.26346499687728664,-0.26346499687728664,dB,hcp,4.894725937459112 +2,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,4.9076558929041,0.00043217553263215,36.0,1.0,0.6285306138544134,-0.6285306138544134,dB,hcp,4.876809773194568 +3,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,4.9076558929041,0.00043217553263215,162.0,1.0,0.07616970134390395,-0.07616970134390395,dB,hcp,4.9039177460674885 +4,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,4.9076558929041,0.00043217553263215,243.0,1.0,2.1225669258535174,2.1225669258535174,dB,hcp,5.011824173721584 +5,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,4.9076558929041,0.00043217553263215,363.0,1.0,0.011917673947834051,-0.011917673947834051,dB,hcp,4.907071014476302 +6,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,4.9076558929041,0.00043217553263215,507.0,1.0,0.039969892066869545,0.039969892066869545,dB,hcp,4.909617477667507 +7,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,4.9076558929041,0.00043217553263215,900.0,1.0,0.04205186063049501,-0.04205186063049501,dB,hcp,4.905592132287792 +8,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,4.9076558929041,0.00043217553263215,1156.0,1.0,0.0032222782167641503,0.0032222782167641503,dB,hcp,4.90781403123089 +9,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,4.9076558929041,0.00043217553263215,1300.0,1.0,0.07669923660708834,0.07669923660708834,dB,hcp,4.91142002750926 +10,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,4.9076558929041,0.00043217553263215,1624.0,1.0,0.011653526773379266,0.011653526773379266,dB,hcp,4.908227807897525 +11,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,4.9076558929041,0.00043217553263215,2425.0,1.0,0.041161578637519236,-0.041161578637519236,dB,hcp,4.905635824264484 +12,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,4.9076558929041,0.00043217553263215,2909.0,1.0,0.023907222174208584,-0.023907222174208584,dB,hcp,4.906482608706238 +13,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,4.9076558929041,0.00043217553263215,4062.0,1.0,0.0980327899840329,-0.0980327899840329,dB,hcp,4.90284478090947 +14,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,4.9076558929041,0.00043217553263215,4738.0,1.0,0.06755735485413487,-0.06755735485413487,dB,hcp,4.904340410397512 +15,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,4.9076558929041,0.00043217553263215,6307.0,1.0,0.05426973655653712,-0.05426973655653712,dB,hcp,4.90499252097992 +16,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,4.9076558929041,0.00043217553263215,7207.0,1.0,0.03846293857597817,-0.03846293857597817,dB,hcp,4.905768264232492 +17,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,4.9076558929041,0.00043217553263215,9256.0,1.0,0.06081872925959715,-0.06081872925959715,dB,hcp,4.904671118953601 +18,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,4.9076558929041,0.00043217553263215,11637.0,1.0,0.007949462577792785,-0.007949462577792785,dB,hcp,4.907265760635447 +19,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,4.9076558929041,0.00043217553263215,14449.0,1.0,0.02126967312985352,-0.02126967312985352,dB,hcp,4.9066120505373405 +20,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,4.9076558929041,0.00043217553263215,17650.0,1.0,0.045728628298913485,-0.045728628298913485,dB,hcp,4.905411689182644 +21,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,4.9076558929041,0.00043217553263215,23287.0,1.0,0.031107348028199887,-0.031107348028199887,dB,hcp,4.906129251305467 +22,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,4.9076558929041,0.00043217553263215,27612.0,1.0,0.09714132287892947,-0.09714132287892947,dB,hcp,4.902888531047387 +23,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,4.9076558929041,0.00043217553263215,35113.0,1.0,0.01563780886185776,-0.01563780886185776,dB,hcp,4.906888443055969 +24,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,4.9076558929041,0.00043217553263215,43862.0,1.0,0.00736873726301403,-0.00736873726301403,dB,hcp,4.907294260635579 +25,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,4.9076558929041,0.00043217553263215,53955.0,1.0,0.07903207708709835,-0.07903207708709835,dB,hcp,4.903777270515651 +26,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,4.9076558929041,0.00043217553263215,69712.0,1.0,0.007594771030085675,0.007594771030085675,dB,hcp,4.9080286181321116 +27,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,4.9076558929041,0.00043217553263215,83317.0,1.0,0.028316070493986406,-0.028316070493986406,dB,hcp,4.906266237601863 +28,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,4.9076558929041,0.00043217553263215,104062.0,1.0,0.0033619145276666197,-0.0033619145276666197,dB,hcp,4.907490901707669 +0,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,27.325239921012106,7.413032977849809e-06,4.0,1.0,3.830509070437724,3.830509070437724,v0,hcp,28.371935714705344 +1,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,27.325239921012106,7.413032977849809e-06,16.0,1.0,0.7524285803513292,-0.7524285803513292,v0,hcp,27.119637006196843 +2,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,27.325239921012106,7.413032977849809e-06,36.0,1.0,0.5657092817726178,-0.5657092817726178,v0,hcp,27.170658502512303 +3,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,27.325239921012106,7.413032977849809e-06,162.0,1.0,0.0797004128454088,0.0797004128454088,v0,hcp,27.34701825004015 +4,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,27.325239921012106,7.413032977849809e-06,243.0,1.0,0.0012355134156630749,-0.0012355134156630749,v0,hcp,27.324902314007016 +5,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,27.325239921012106,7.413032977849809e-06,363.0,1.0,0.003867817688370457,0.003867817688370457,v0,hcp,27.326296811475164 +6,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,27.325239921012106,7.413032977849809e-06,507.0,1.0,0.013077419528303562,0.013077419528303562,v0,hcp,27.32881335727369 +7,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,27.325239921012106,7.413032977849809e-06,900.0,1.0,0.0035048174411125878,-0.0035048174411125878,v0,hcp,27.32428222123753 +8,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,27.325239921012106,7.413032977849809e-06,1156.0,1.0,0.008374145478978818,0.008374145478978818,v0,hcp,27.32752817635557 +9,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,27.325239921012106,7.413032977849809e-06,1300.0,1.0,0.010780525803704146,0.010780525803704146,v0,hcp,27.328185725552718 +10,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,27.325239921012106,7.413032977849809e-06,1624.0,1.0,0.0020708026505542954,0.0020708026505542954,v0,hcp,27.32580577280466 +11,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,27.325239921012106,7.413032977849809e-06,2425.0,1.0,0.0056277103229034,0.0056277103229034,v0,hcp,27.326777706359895 +12,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,27.325239921012106,7.413032977849809e-06,2909.0,1.0,0.004827555106225638,0.004827555106225638,v0,hcp,27.326559062027197 +13,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,27.325239921012106,7.413032977849809e-06,4062.0,1.0,0.0018261046269069442,0.0018261046269069442,v0,hcp,27.325738908482613 +14,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,27.325239921012106,7.413032977849809e-06,4738.0,1.0,0.002582565991723177,0.002582565991723177,v0,hcp,27.325945613365466 +15,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,27.325239921012106,7.413032977849809e-06,6307.0,1.0,0.001707322983909379,0.001707322983909379,v0,hcp,27.325706451113682 +16,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,27.325239921012106,7.413032977849809e-06,7207.0,1.0,0.002809418059015698,0.002809418059015698,v0,hcp,27.32600760123712 +17,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,27.325239921012106,7.413032977849809e-06,9256.0,1.0,0.00010225414318884472,0.00010225414318884472,v0,hcp,27.325267862202058 +18,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,27.325239921012106,7.413032977849809e-06,11637.0,1.0,0.0008799952371647283,0.0008799952371647283,v0,hcp,27.32548038182195 +19,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,27.325239921012106,7.413032977849809e-06,14449.0,1.0,0.0006909233468244045,0.0006909233468244045,v0,hcp,27.3254287174743 +20,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,27.325239921012106,7.413032977849809e-06,17650.0,1.0,0.00045196188546860617,0.00045196188546860617,v0,hcp,27.325363420681658 +21,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,27.325239921012106,7.413032977849809e-06,23287.0,1.0,0.00037050859085095467,0.00037050859085095467,v0,hcp,27.325341163373484 +22,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,27.325239921012106,7.413032977849809e-06,27612.0,1.0,0.00030170819367888346,0.00030170819367888346,v0,hcp,27.32532236349989 +23,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,27.325239921012106,7.413032977849809e-06,35113.0,1.0,9.46475782938036e-05,-9.46475782938036e-05,v0,hcp,27.325214058334254 +24,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,27.325239921012106,7.413032977849809e-06,43862.0,1.0,0.0001149855087097244,0.0001149855087097244,v0,hcp,27.325271341078235 +25,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,27.325239921012106,7.413032977849809e-06,53955.0,1.0,0.00011954009212125557,0.00011954009212125557,v0,hcp,27.325272585629076 +26,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,27.325239921012106,7.413032977849809e-06,69712.0,1.0,9.73815711490154e-05,9.73815711490154e-05,v0,hcp,27.32526653076006 +27,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,27.325239921012106,7.413032977849809e-06,83317.0,1.0,1.3951082261914913e-05,1.3951082261914913e-05,v0,hcp,27.325243733178805 +28,TetraBloechl,allKp_without_spin,VASP,Ru,PBE,27.325239921012106,7.413032977849809e-06,104062.0,1.0,9.864034655585147e-05,9.864034655585147e-05,v0,hcp,27.325266874723464 +0,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.849349469381295,0.0022765110949089303,4.0,1.0,18.754202264278018,-18.754202264278018,B,hcp,47.00016546132449 +1,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.849349469381295,0.0022765110949089303,36.0,1.0,0.5771766201163007,0.5771766201163007,B,hcp,58.18324238940794 +2,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.849349469381295,0.0022765110949089303,72.0,1.0,0.2853520131455566,0.2853520131455566,B,hcp,58.01442375268378 +3,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.849349469381295,0.0022765110949089303,128.0,1.0,0.20618359540042425,0.20618359540042425,B,hcp,57.96862533803303 +4,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.849349469381295,0.0022765110949089303,162.0,1.0,0.18322872926808384,0.18322872926808384,B,hcp,57.955346097303895 +5,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.849349469381295,0.0022765110949089303,243.0,1.0,0.0708788849099052,-0.0708788849099052,B,hcp,57.808346495549756 +6,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.849349469381295,0.0022765110949089303,363.0,1.0,0.2500728368734665,-0.2500728368734665,B,hcp,57.70468396005036 +7,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.849349469381295,0.0022765110949089303,507.0,1.0,0.11050962328421203,-0.11050962328421203,B,hcp,57.785420371210314 +8,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.849349469381295,0.0022765110949089303,900.0,1.0,0.2269011355742987,-0.2269011355742987,B,hcp,57.718088638512924 +9,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.849349469381295,0.0022765110949089303,1156.0,1.0,0.20295304336595146,-0.20295304336595146,B,hcp,57.73194245406578 +10,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.849349469381295,0.0022765110949089303,1300.0,1.0,0.06249702815458009,0.06249702815458009,B,hcp,57.88550359360642 +11,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.849349469381295,0.0022765110949089303,1624.0,1.0,0.02087071047155615,-0.02087071047155615,B,hcp,57.837275899143854 +12,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.849349469381295,0.0022765110949089303,2425.0,1.0,0.1303655203280042,-0.1303655203280042,B,hcp,57.77393386393917 +13,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.849349469381295,0.0022765110949089303,2909.0,1.0,0.08729253155153657,-0.08729253155153657,B,hcp,57.79885130774339 +14,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.849349469381295,0.0022765110949089303,4062.0,1.0,0.0029272650129831893,-0.0029272650129831893,B,hcp,57.84765606561404 +15,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.849349469381295,0.0022765110949089303,4738.0,1.0,0.02791278119615701,0.02791278119615701,B,hcp,57.865496831722076 +16,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.849349469381295,0.0022765110949089303,6307.0,1.0,0.00507657496392195,-0.00507657496392195,B,hcp,57.84641270378934 +17,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.849349469381295,0.0022765110949089303,7207.0,1.0,0.024586687262561392,0.024586687262561392,B,hcp,57.86357270801876 +18,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.849349469381295,0.0022765110949089303,9256.0,1.0,0.015268445737837841,-0.015268445737837841,B,hcp,57.84051677284787 +19,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.849349469381295,0.0022765110949089303,11637.0,1.0,0.03084067226765909,-0.03084067226765909,B,hcp,57.83150834110246 +20,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.849349469381295,0.0022765110949089303,14449.0,1.0,0.020319252394312037,-0.020319252394312037,B,hcp,57.83759491405414 +21,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.849349469381295,0.0022765110949089303,17650.0,1.0,0.025990571212134446,0.025990571212134446,B,hcp,57.8643848457509 +22,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.849349469381295,0.0022765110949089303,23287.0,1.0,0.007864068730834941,0.007864068730834941,B,hcp,57.85389878198391 +23,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.849349469381295,0.0022765110949089303,27612.0,1.0,0.010187613403770071,-0.010187613403770071,B,hcp,57.84345600130075 +24,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.849349469381295,0.0022765110949089303,35113.0,1.0,0.01451414665236836,-0.01451414665236836,B,hcp,57.84095312996186 +25,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.849349469381295,0.0022765110949089303,43862.0,1.0,0.01495292732558025,0.01495292732558025,B,hcp,57.85799964056578 +26,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.849349469381295,0.0022765110949089303,53955.0,1.0,0.01151711446462794,-0.01151711446462794,B,hcp,57.842686893585864 +27,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.849349469381295,0.0022765110949089303,69712.0,1.0,0.0014741466065451422,0.0014741466065451422,B,hcp,57.85020225360341 +0,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.4037740121396,1.77751717812836e-06,4.0,1.0,10.383705367522964,10.383705367522964,E0,hcp,-13.691745360013556 +1,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.4037740121396,1.77751717812836e-06,36.0,1.0,0.12641640870466755,0.12641640870466755,E0,hcp,-12.41945441778959 +2,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.4037740121396,1.77751717812836e-06,72.0,1.0,0.09057117008971267,0.09057117008971267,E0,hcp,-12.415008255397677 +3,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.4037740121396,1.77751717812836e-06,128.0,1.0,0.044053565463227966,0.044053565463227966,E0,hcp,-12.409238316843949 +4,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.4037740121396,1.77751717812836e-06,162.0,1.0,0.05721743589521785,0.05721743589521785,E0,hcp,-12.410871133583587 +5,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.4037740121396,1.77751717812836e-06,243.0,1.0,0.0051050526922145605,0.0051050526922145605,E0,hcp,-12.404407231338745 +6,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.4037740121396,1.77751717812836e-06,363.0,1.0,0.007215230848580999,-0.007215230848580999,E0,hcp,-12.402879051210688 +7,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.4037740121396,1.77751717812836e-06,507.0,1.0,0.0053466934364769965,-0.0053466934364769965,E0,hcp,-12.403110820368614 +8,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.4037740121396,1.77751717812836e-06,900.0,1.0,0.0019593815853617504,-0.0019593815853617504,E0,hcp,-12.403530974875714 +9,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.4037740121396,1.77751717812836e-06,1156.0,1.0,0.003807109389475722,-0.003807109389475722,E0,hcp,-12.403301786894536 +10,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.4037740121396,1.77751717812836e-06,1300.0,1.0,0.0011750628883739663,0.0011750628883739663,E0,hcp,-12.403919764284776 +11,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.4037740121396,1.77751717812836e-06,1624.0,1.0,0.00010314110074754272,0.00010314110074754272,E0,hcp,-12.40378680552865 +12,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.4037740121396,1.77751717812836e-06,2425.0,1.0,3.9922104875831315e-05,-3.9922104875831315e-05,E0,hcp,-12.403769060291928 +13,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.4037740121396,1.77751717812836e-06,2909.0,1.0,0.00028799438193482965,0.00028799438193482965,E0,hcp,-12.403809734311904 +14,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.4037740121396,1.77751717812836e-06,4062.0,1.0,8.323022470975523e-05,-8.323022470975523e-05,E0,hcp,-12.403763688450615 +15,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.4037740121396,1.77751717812836e-06,4738.0,1.0,0.0002103891878559874,-0.0002103891878559874,E0,hcp,-12.403747915940194 +16,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.4037740121396,1.77751717812836e-06,6307.0,1.0,0.0006040548041218501,-0.0006040548041218501,E0,hcp,-12.403699086546789 +17,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.4037740121396,1.77751717812836e-06,7207.0,1.0,0.0003692784691174373,-0.0003692784691174373,E0,hcp,-12.403728207672815 +18,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.4037740121396,1.77751717812836e-06,9256.0,1.0,0.00036649022671258135,-0.00036649022671258135,E0,hcp,-12.403728553520102 +19,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.4037740121396,1.77751717812836e-06,11637.0,1.0,0.0001914237519224557,-0.0001914237519224557,E0,hcp,-12.403750268370006 +20,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.4037740121396,1.77751717812836e-06,14449.0,1.0,0.00014004912911478668,-0.00014004912911478668,E0,hcp,-12.403756640762117 +21,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.4037740121396,1.77751717812836e-06,17650.0,1.0,0.0001162778954002592,0.0001162778954002592,E0,hcp,-12.403788434986973 +22,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.4037740121396,1.77751717812836e-06,23287.0,1.0,7.888926385996726e-05,7.888926385996726e-05,E0,hcp,-12.403783797385607 +23,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.4037740121396,1.77751717812836e-06,27612.0,1.0,2.4633839389627666e-05,-2.4633839389627666e-05,E0,hcp,-12.403770956613831 +24,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.4037740121396,1.77751717812836e-06,35113.0,1.0,7.531591030073196e-05,-7.531591030073196e-05,E0,hcp,-12.403764670124293 +25,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.4037740121396,1.77751717812836e-06,43862.0,1.0,6.98981875550603e-06,6.98981875550603e-06,E0,hcp,-12.403774879140922 +26,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.4037740121396,1.77751717812836e-06,53955.0,1.0,3.891816108878147e-05,-3.891816108878147e-05,E0,hcp,-12.403769184818847 +27,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.4037740121396,1.77751717812836e-06,69712.0,1.0,8.185030452457876e-06,-8.185030452457876e-06,E0,hcp,-12.403772996886921 +0,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.49144379808827,0.001864285337662289,4.0,1.0,129.7682908754417,-129.7682908754417,dB,hcp,-1.0393431455674849 +1,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.49144379808827,0.001864285337662289,36.0,1.0,1.2634420600928042,-1.2634420600928042,dB,hcp,3.4473314286387207 +2,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.49144379808827,0.001864285337662289,72.0,1.0,0.3403514172033233,0.3403514172033233,dB,hcp,3.503326976535921 +3,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.49144379808827,0.001864285337662289,128.0,1.0,0.7077836109700907,-0.7077836109700907,dB,hcp,3.4667319310991696 +4,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.49144379808827,0.001864285337662289,162.0,1.0,1.0236089973496574,-1.0236089973496574,dB,hcp,3.455705065233632 +5,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.49144379808827,0.001864285337662289,243.0,1.0,4.6216992666918335,-4.6216992666918335,dB,hcp,3.330079765675067 +6,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.49144379808827,0.001864285337662289,363.0,1.0,0.516518982024434,-0.516518982024434,dB,hcp,3.4734098281244288 +7,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.49144379808827,0.001864285337662289,507.0,1.0,9.773954471369533,9.773954471369533,dB,hcp,3.8326959253068726 +8,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.49144379808827,0.001864285337662289,900.0,1.0,2.8972617213112093,2.8972617213112093,dB,hcp,3.592600062771376 +9,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.49144379808827,0.001864285337662289,1156.0,1.0,5.4483456966409465,5.4483456966409465,dB,hcp,3.6816697260120494 +10,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.49144379808827,0.001864285337662289,1300.0,1.0,0.5667439277964795,-0.5667439277964795,dB,hcp,3.4716562523701775 +11,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.49144379808827,0.001864285337662289,1624.0,1.0,0.15245195073895862,0.15245195073895862,dB,hcp,3.4967665722674095 +12,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.49144379808827,0.001864285337662289,2425.0,1.0,1.5104995304829234,1.5104995304829234,dB,hcp,3.5441820402654685 +13,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.49144379808827,0.001864285337662289,2909.0,1.0,1.6679112613080775,1.6679112613080775,dB,hcp,3.5496779823788267 +14,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.49144379808827,0.001864285337662289,4062.0,1.0,1.121211908771674,1.121211908771674,dB,hcp,3.5305902817405057 +15,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.49144379808827,0.001864285337662289,4738.0,1.0,0.9650932026546882,0.9650932026546882,dB,hcp,3.525139484858129 +16,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.49144379808827,0.001864285337662289,6307.0,1.0,0.02321288974238338,0.02321288974238338,dB,hcp,3.492254263087537 +17,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.49144379808827,0.001864285337662289,7207.0,1.0,0.3603370257802862,0.3603370257802862,dB,hcp,3.5040247628270915 +18,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.49144379808827,0.001864285337662289,9256.0,1.0,0.2510310562081164,-0.2510310562081164,dB,hcp,3.482679189845016 +19,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.49144379808827,0.001864285337662289,11637.0,1.0,0.2798672397646864,-0.2798672397646864,dB,hcp,3.481672390702625 +20,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.49144379808827,0.001864285337662289,14449.0,1.0,0.5419571406047788,0.5419571406047788,dB,hcp,3.510365927062212 +21,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.49144379808827,0.001864285337662289,17650.0,1.0,0.7054489425084628,0.7054489425084628,dB,hcp,3.516074151440161 +22,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.49144379808827,0.001864285337662289,23287.0,1.0,0.07667064251001271,0.07667064251001271,dB,hcp,3.4941207104811403 +23,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.49144379808827,0.001864285337662289,27612.0,1.0,0.15497161459086312,-0.15497161459086312,dB,hcp,3.48603305126184 +24,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.49144379808827,0.001864285337662289,35113.0,1.0,0.13080835322225254,0.13080835322225254,dB,hcp,3.4960108982242297 +25,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.49144379808827,0.001864285337662289,43862.0,1.0,0.3050987186477221,0.3050987186477221,dB,hcp,3.5020961483785427 +26,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.49144379808827,0.001864285337662289,53955.0,1.0,0.04705050195729929,-0.04705050195729929,dB,hcp,3.4898010562557125 +27,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.49144379808827,0.001864285337662289,69712.0,1.0,0.049327780890679504,0.049327780890679504,dB,hcp,3.493166049834912 +0,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.381397822370396,4.92227855758744e-05,4.0,1.0,26.80081642245542,-26.80081642245542,v0,hcp,35.41478820937906 +1,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.381397822370396,4.92227855758744e-05,36.0,1.0,0.18287459022834607,-0.18287459022834607,v0,hcp,48.292920539356 +2,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.381397822370396,4.92227855758744e-05,72.0,1.0,0.07062636900444505,-0.07062636900444505,v0,hcp,48.34722779781485 +3,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.381397822370396,4.92227855758744e-05,128.0,1.0,0.039882207360336736,0.039882207360336736,v0,hcp,48.400693391773736 +4,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.381397822370396,4.92227855758744e-05,162.0,1.0,0.004870975617255401,-0.004870975617255401,v0,hcp,48.37904117627918 +5,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.381397822370396,4.92227855758744e-05,243.0,1.0,0.02378976013701201,0.02378976013701201,v0,hcp,48.39290764086328 +6,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.381397822370396,4.92227855758744e-05,363.0,1.0,0.011935718998721824,0.011935718998721824,v0,hcp,48.387172490062135 +7,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.381397822370396,4.92227855758744e-05,507.0,1.0,0.03373989724671265,-0.03373989724671265,v0,hcp,48.365073988458605 +8,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.381397822370396,4.92227855758744e-05,900.0,1.0,0.016283900643641755,-0.016283900643641755,v0,hcp,48.373519443619 +9,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.381397822370396,4.92227855758744e-05,1156.0,1.0,0.01547512821503795,-0.01547512821503795,v0,hcp,48.373910739025156 +10,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.381397822370396,4.92227855758744e-05,1300.0,1.0,0.0110135999241225,0.0110135999241225,v0,hcp,48.38672635596425 +11,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.381397822370396,4.92227855758744e-05,1624.0,1.0,0.006747588557327415,0.006747588557327415,v0,hcp,48.38466240003372 +12,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.381397822370396,4.92227855758744e-05,2425.0,1.0,0.007297281031853284,-0.007297281031853284,v0,hcp,48.37786729580416 +13,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.381397822370396,4.92227855758744e-05,2909.0,1.0,0.008852441183829586,-0.008852441183829586,v0,hcp,48.377114887584256 +14,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.381397822370396,4.92227855758744e-05,4062.0,1.0,0.003177860735918713,-0.003177860735918713,v0,hcp,48.3798603289255 +15,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.381397822370396,4.92227855758744e-05,4738.0,1.0,0.0026264391382068947,-0.0026264391382068947,v0,hcp,48.38012711440238 +16,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.381397822370396,4.92227855758744e-05,6307.0,1.0,0.00017517836746341764,-0.00017517836746341764,v0,hcp,48.38131306862754 +17,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.381397822370396,4.92227855758744e-05,7207.0,1.0,0.0006924059866104232,-0.0006924059866104232,v0,hcp,48.38106282667546 +18,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.381397822370396,4.92227855758744e-05,9256.0,1.0,0.0022659341465691017,0.0022659341465691017,v0,hcp,48.38249411298424 +19,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.381397822370396,4.92227855758744e-05,11637.0,1.0,0.0008860118616675389,0.0008860118616675389,v0,hcp,48.38182648729394 +20,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.381397822370396,4.92227855758744e-05,14449.0,1.0,0.00096712648829659,-0.00096712648829659,v0,hcp,48.38092991305665 +21,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.381397822370396,4.92227855758744e-05,17650.0,1.0,0.0013324805992126901,-0.0013324805992126901,v0,hcp,48.380753149630785 +22,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.381397822370396,4.92227855758744e-05,23287.0,1.0,0.0005646632398723652,-0.0005646632398723652,v0,hcp,48.38112463040196 +23,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.381397822370396,4.92227855758744e-05,27612.0,1.0,0.0003541549271680017,-0.0003541549271680017,v0,hcp,48.381226477266175 +24,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.381397822370396,4.92227855758744e-05,35113.0,1.0,0.00044585852998568114,-0.00044585852998568114,v0,hcp,48.381182109781285 +25,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.381397822370396,4.92227855758744e-05,43862.0,1.0,0.0006578782326020297,-0.0006578782326020297,v0,hcp,48.381079531685494 +26,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.381397822370396,4.92227855758744e-05,53955.0,1.0,0.00014491928740411404,-0.00014491928740411404,v0,hcp,48.38132770839344 +27,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.381397822370396,4.92227855758744e-05,69712.0,1.0,6.415520897798357e-05,-6.415520897798357e-05,v0,hcp,48.38136678318353 +0,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,27.0,1.0,4.715692995504782,4.715692995504782,B,fcc,207.38177409803225 +1,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,125.0,1.0,4.153282851948736,-4.153282851948736,B,fcc,189.817415852736 +2,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,343.0,1.0,5.892908370599293,-5.892908370599293,B,fcc,186.3722146989848 +3,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,729.0,1.0,0.8034747014104474,0.8034747014104474,B,fcc,199.6339117931637 +4,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,1331.0,1.0,0.6033263193112237,-0.6033263193112237,B,fcc,196.8478452243953 +5,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,2197.0,1.0,0.371932074655189,-0.371932074655189,B,fcc,197.30610460844872 +6,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,3375.0,1.0,0.2308114124188361,-0.2308114124188361,B,fcc,197.58558376252086 +7,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,4913.0,1.0,0.097738784401523,0.097738784401523,B,fcc,198.23625340665714 +8,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,6859.0,1.0,0.28613395506898115,0.28613395506898115,B,fcc,198.60935626838574 +9,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,9261.0,1.0,0.34144384279961953,0.34144384279961953,B,fcc,198.7188934572695 +10,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,12167.0,1.0,0.08659725047885312,-0.08659725047885312,B,fcc,197.8711893665869 +11,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,15625.0,1.0,0.07524913287165051,-0.07524913287165051,B,fcc,197.89366348383462 +12,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,19683.0,1.0,0.08693021875544647,-0.08693021875544647,B,fcc,197.8705299472588 +13,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,24389.0,1.0,0.06192620836576682,-0.06192620836576682,B,fcc,197.92004856176484 +14,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,29791.0,1.0,0.11629932013169117,0.11629932013169117,B,fcc,198.27301119068954 +15,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,35937.0,1.0,0.05495730601791533,0.05495730601791533,B,fcc,198.15152781651932 +16,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,42875.0,1.0,0.01863910981498246,0.01863910981498246,B,fcc,198.07960228420276 +17,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,50653.0,1.0,0.04332264597428767,-0.04332264597428767,B,fcc,197.95689155695422 +18,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,59319.0,1.0,0.06346715073435265,0.06346715073435265,B,fcc,198.16838094181614 +19,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,68921.0,1.0,0.01979805585452491,0.01979805585452491,B,fcc,198.08189749210223 +20,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,79507.0,1.0,0.043465670706462164,-0.043465670706462164,B,fcc,197.95660830692887 +21,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,91125.0,1.0,0.02628411417231796,-0.02628411417231796,B,fcc,197.99063512348224 +22,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,103823.0,1.0,0.05178444997127462,0.05178444997127462,B,fcc,198.14524420709 +23,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,117649.0,1.0,0.04505244049344264,0.04505244049344264,B,fcc,198.13191195450372 +24,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,132651.0,1.0,0.014951657939355628,-0.014951657939355628,B,fcc,198.01307822452327 +25,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,148877.0,1.0,0.004739585523505831,-0.004739585523505831,B,fcc,198.033302487327 +26,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,166375.0,1.0,0.002753521679399397,0.002753521679399397,B,fcc,198.04814203831302 +27,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,185193.0,1.0,0.008857214423305016,0.008857214423305016,B,fcc,198.06022995554463 +28,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,205379.0,1.0,0.02163168587589,-0.02163168587589,B,fcc,197.9998489175792 +29,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,226981.0,1.0,0.014546525002407456,0.014546525002407456,B,fcc,198.07149721919478 +30,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,250047.0,1.0,0.012183149995709028,0.012183149995709028,B,fcc,198.06681672778296 +31,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,274625.0,1.0,0.010655133595140823,-0.010655133595140823,B,fcc,198.02158717686336 +32,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,300763.0,1.0,0.008304798560281391,-0.008304798560281391,B,fcc,198.0262418435643 +33,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,328509.0,1.0,0.005737927990542654,0.005737927990542654,B,fcc,198.05405243681903 +34,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,198.04268888994,0.00194910411935135,357911.0,1.0,0.0001269872452303149,-0.0001269872452303149,B,fcc,198.04243740098497 +0,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,27.0,1.0,2.1691813912524385,-2.1691813912524385,E0,fcc,-11.361327521331749 +1,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,125.0,1.0,0.4449356921546974,0.4449356921546974,E0,fcc,-11.664911205758175 +2,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,343.0,1.0,0.008498630518667576,-0.008498630518667576,E0,fcc,-11.612252790725302 +3,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,729.0,1.0,0.08452878932269604,0.08452878932269604,E0,fcc,-11.62305628803129 +4,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,1331.0,1.0,0.0078010374880197264,-0.0078010374880197264,E0,fcc,-11.612333803876481 +5,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,2197.0,1.0,0.013129848290944485,0.013129848290944485,E0,fcc,-11.614764557825268 +6,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,3375.0,1.0,0.0035511759203557397,-0.0035511759203557397,E0,fcc,-11.612827350489676 +7,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,4913.0,1.0,0.005307375171177924,0.005307375171177924,E0,fcc,-11.613856115266938 +8,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,6859.0,1.0,0.0011132137200442053,0.0011132137200442053,E0,fcc,-11.61336903724182 +9,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,9261.0,1.0,0.00029281679074941316,0.00029281679074941316,E0,fcc,-11.61327376257946 +10,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,12167.0,1.0,0.0008534834596502871,0.0008534834596502871,E0,fcc,-11.613338874143958 +11,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,15625.0,1.0,0.0005364638576533351,0.0005364638576533351,E0,fcc,-11.613302057897501 +12,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,19683.0,1.0,0.0002758553730666592,0.0002758553730666592,E0,fcc,-11.61327179280936 +13,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,24389.0,1.0,6.1255303753677e-06,6.1255303753677e-06,E0,fcc,-11.613240468436034 +14,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,29791.0,1.0,0.0005655630609008546,0.0005655630609008546,E0,fcc,-11.613305437257743 +15,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,35937.0,1.0,0.00012926346808688128,0.00012926346808688128,E0,fcc,-11.613254768739967 +16,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,42875.0,1.0,5.079160448349691e-05,5.079160448349691e-05,E0,fcc,-11.613245655614307 +17,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,50653.0,1.0,0.00012887453077150228,-0.00012887453077150228,E0,fcc,-11.613224790555256 +18,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,59319.0,1.0,0.00017732112048977956,0.00017732112048977956,E0,fcc,-11.613260349790366 +19,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,68921.0,1.0,0.0001360665535263907,0.0001360665535263907,E0,fcc,-11.613255558798592 +20,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,79507.0,1.0,1.176279619433022e-05,-1.176279619433022e-05,E0,fcc,-11.613238391021776 +21,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,91125.0,1.0,1.9753454820950486e-05,-1.9753454820950486e-05,E0,fcc,-11.613237463047431 +22,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,103823.0,1.0,0.00016062262047784824,0.00016062262047784824,E0,fcc,-11.613258410553524 +23,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,117649.0,1.0,6.738036579725403e-05,6.738036579725403e-05,E0,fcc,-11.613247582106931 +24,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,132651.0,1.0,6.841268776055679e-05,-6.841268776055679e-05,E0,fcc,-11.613231812134046 +25,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,148877.0,1.0,2.072598821527235e-06,-2.072598821527235e-06,E0,fcc,-11.613239516367633 +26,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,166375.0,1.0,1.1250402990728884e-05,1.1250402990728884e-05,E0,fcc,-11.613241063599775 +27,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,185193.0,1.0,2.3709646812984666e-05,2.3709646812984666e-05,E0,fcc,-11.613242510521633 +28,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,205379.0,1.0,1.82639638312318e-05,-1.82639638312318e-05,E0,fcc,-11.613237636025591 +29,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,226981.0,1.0,4.38766290451177e-05,4.38766290451177e-05,E0,fcc,-11.613244852561632 +30,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,250047.0,1.0,2.5816885958004705e-05,2.5816885958004705e-05,E0,fcc,-11.613242755240364 +31,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,274625.0,1.0,6.789855242326619e-06,6.789855242326619e-06,E0,fcc,-11.61324054558567 +32,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,300763.0,1.0,3.060218414457428e-05,-3.060218414457428e-05,E0,fcc,-11.613236203158484 +33,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,328509.0,1.0,2.753341487847919e-06,-2.753341487847919e-06,E0,fcc,-11.613239437311352 +34,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.613239757063502,2.74206650043262e-07,357911.0,1.0,6.484128592008491e-06,6.484128592008491e-06,E0,fcc,-11.6132405100809 +0,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,27.0,1.0,8.144310294828461,8.144310294828461,dB,fcc,4.01765254026752 +1,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,125.0,1.0,26.608935684781514,26.608935684781514,dB,fcc,4.7036289813839085 +2,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,343.0,1.0,39.759974899730025,39.759974899730025,dB,fcc,5.192201204601669 +3,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,729.0,1.0,10.04596059975204,10.04596059975204,dB,fcc,4.08830045653281 +4,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,1331.0,1.0,3.6919224784593463,-3.6919224784593463,dB,fcc,3.5779264877442407 +5,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,2197.0,1.0,4.137003212672013,4.137003212672013,dB,fcc,3.8687776948469375 +6,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,3375.0,1.0,0.6418412601207798,-0.6418412601207798,dB,fcc,3.691239583194868 +7,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,4913.0,1.0,3.815763860007538,-3.815763860007538,dB,fcc,3.5733256757384044 +8,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,6859.0,1.0,6.241730999331193,-6.241730999331193,dB,fcc,3.483198945877746 +9,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,9261.0,1.0,1.8825831287513684,1.8825831287513684,dB,fcc,3.785024083100736 +10,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,12167.0,1.0,1.218058151894334,-1.218058151894334,dB,fcc,3.669832638597712 +11,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,15625.0,1.0,1.077293556523039,1.077293556523039,dB,fcc,3.7551068947928754 +12,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,19683.0,1.0,1.6638637860550975,-1.6638637860550975,dB,fcc,3.6532705824556126 +13,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,24389.0,1.0,1.1259892914943408,-1.1259892914943408,dB,fcc,3.6732530745860417 +14,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,29791.0,1.0,0.18221256632382649,-0.18221256632382649,dB,fcc,3.708315177686884 +15,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,35937.0,1.0,1.6688031481640928,-1.6688031481640928,dB,fcc,3.653087080978093 +16,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,42875.0,1.0,0.2368570770942507,0.2368570770942507,dB,fcc,3.723883969173348 +17,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,50653.0,1.0,0.08219010825170961,-0.08219010825170961,dB,fcc,3.7120310965517938 +18,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,59319.0,1.0,0.17118561311837446,-0.17118561311837446,dB,fcc,3.7087248383193896 +19,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,68921.0,1.0,0.024254302718674056,0.024254302718674056,dB,fcc,3.7159855963952575 +20,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,79507.0,1.0,0.4064809918448482,0.4064809918448482,dB,fcc,3.730185640986964 +21,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,91125.0,1.0,0.5400711472726893,0.5400711472726893,dB,fcc,3.735148628182926 +22,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,103823.0,1.0,1.6418952571181773,-1.6418952571181773,dB,fcc,3.6540867318752976 +23,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,117649.0,1.0,0.3849812851050757,0.3849812851050757,dB,fcc,3.7293869087081912 +24,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,132651.0,1.0,0.3825326313115623,-0.3825326313115623,dB,fcc,3.700873117944948 +25,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,148877.0,1.0,0.2879998037581881,0.2879998037581881,dB,fcc,3.725783964699117 +26,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,166375.0,1.0,0.6806597413235168,-0.6806597413235168,dB,fcc,3.689797443805488 +27,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,185193.0,1.0,0.25900040137971064,0.25900040137971064,dB,fcc,3.7247066123879833 +28,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,205379.0,1.0,0.7912304926921859,0.7912304926921859,dB,fcc,3.744479410166607 +29,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,226981.0,1.0,0.3874414451791148,-0.3874414451791148,dB,fcc,3.70069075136042 +30,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,250047.0,1.0,0.1093152389121462,0.1093152389121462,dB,fcc,3.7191456820756192 +31,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,274625.0,1.0,0.11901532497822492,-0.11901532497822492,dB,fcc,3.7106630086225834 +32,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,300763.0,1.0,0.31424407071993243,0.31424407071993243,dB,fcc,3.7267589614006433 +33,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,328509.0,1.0,0.10791631397643828,-0.10791631397643828,dB,fcc,3.711075346263132 +34,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7150845285474494,0.0009749732542712107,357911.0,1.0,0.015474546075607425,-0.015474546075607425,dB,fcc,3.714509636080332 +0,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,27.0,1.0,4.383991975228873,4.383991975228873,v0,fcc,19.471794311148784 +1,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,125.0,1.0,0.6574792640359906,-0.6574792640359906,v0,fcc,18.53135805134533 +2,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,343.0,1.0,0.4076391436191471,-0.4076391436191471,v0,fcc,18.577963238054267 +3,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,729.0,1.0,0.2174796310762592,-0.2174796310762592,v0,fcc,18.613435601627238 +4,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,1331.0,1.0,0.07339027287164589,0.07339027287164589,v0,fcc,18.66769448590445 +5,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,2197.0,1.0,0.07283499852456987,-0.07283499852456987,v0,fcc,18.640417617547136 +6,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,3375.0,1.0,0.04259003138007268,0.04259003138007268,v0,fcc,18.66194900754413 +7,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,4913.0,1.0,0.022598018098964032,-0.022598018098964032,v0,fcc,18.649788826016465 +8,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,6859.0,1.0,0.017401834088598068,0.017401834088598068,v0,fcc,18.65725040014804 +9,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,9261.0,1.0,0.0017906412997053566,-0.0017906412997053566,v0,fcc,18.653670234971255 +10,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,12167.0,1.0,0.0092097227541311,0.0092097227541311,v0,fcc,18.655722243350613 +11,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,15625.0,1.0,0.005931475551798911,-0.005931475551798911,v0,fcc,18.652897803573424 +12,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,19683.0,1.0,0.0017799797358801395,0.0017799797358801395,v0,fcc,18.65433629877139 +13,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,24389.0,1.0,0.0006943420552077879,0.0006943420552077879,v0,fcc,18.654133783872176 +14,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,29791.0,1.0,0.0008325792923098008,0.0008325792923098008,v0,fcc,18.654159570652283 +15,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,35937.0,1.0,0.003535246150925009,0.003535246150925009,v0,fcc,18.65466372624325 +16,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,42875.0,1.0,0.0023541429888048826,-0.0023541429888048826,v0,fcc,18.65356511934216 +17,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,50653.0,1.0,0.0005990365408370644,-0.0005990365408370644,v0,fcc,18.65389251697375 +18,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,59319.0,1.0,0.001901807832203912,0.001901807832203912,v0,fcc,18.654359024589674 +19,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,68921.0,1.0,0.0007775492698911077,0.0007775492698911077,v0,fcc,18.65414930534955 +20,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,79507.0,1.0,0.0018967361182121328,-0.0018967361182121328,v0,fcc,18.653650444039293 +21,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,91125.0,1.0,0.0012490262836495599,-0.0012490262836495599,v0,fcc,18.653771267859433 +22,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,103823.0,1.0,0.002331710935521684,0.002331710935521684,v0,fcc,18.65443921873288 +23,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,117649.0,1.0,0.0012034899209996575,-0.0012034899209996575,v0,fcc,18.653779762214466 +24,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,132651.0,1.0,6.199849571917232e-05,-6.199849571917232e-05,v0,fcc,18.653992696073576 +25,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,148877.0,1.0,0.0004018245299742988,-0.0004018245299742988,v0,fcc,18.653929304910665 +26,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,166375.0,1.0,0.0011291722669715355,0.0011291722669715355,v0,fcc,18.654214897118408 +27,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,185193.0,1.0,0.00047178052468123426,-0.00047178052468123426,v0,fcc,18.653916255316435 +28,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,205379.0,1.0,0.0014486177636074946,-0.0014486177636074946,v0,fcc,18.653734036056253 +29,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,226981.0,1.0,0.0003645085205747228,0.0003645085205747228,v0,fcc,18.65407225671057 +30,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,250047.0,1.0,0.00044238219474597814,-0.00044238219474597814,v0,fcc,18.653921739282154 +31,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,274625.0,1.0,0.00017962841626844428,-0.00017962841626844428,v0,fcc,18.653970753383184 +32,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,300763.0,1.0,0.0009365363703313158,-0.0009365363703313158,v0,fcc,18.65382955974118 +33,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,328509.0,1.0,0.0002364233426592396,0.0002364233426592396,v0,fcc,18.654048363696024 +34,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.65400426127561,1.3138058211948e-05,357911.0,1.0,0.00014725151590049105,0.00014725151590049105,v0,fcc,18.65403172957966 +0,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,195.473411658285,0.0124828395819038,4.0,1.0,13.538368115043205,13.538368115043205,B,hcp,221.93732169561736 +1,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,195.473411658285,0.0124828395819038,16.0,1.0,3.7470102657819497,3.7470102657819497,B,hcp,202.79782045999517 +2,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,195.473411658285,0.0124828395819038,36.0,1.0,2.1839707859002235,-2.1839707859002235,B,hcp,191.2043294534656 +3,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,195.473411658285,0.0124828395819038,72.0,1.0,2.234538165695332,-2.234538165695332,B,hcp,191.10548367099383 +4,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,195.473411658285,0.0124828395819038,128.0,1.0,0.3627217708014231,0.3627217708014231,B,hcp,196.18243627849787 +5,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,195.473411658285,0.0124828395819038,162.0,1.0,0.11342677970450307,-0.11342677970450307,B,hcp,195.25169246226247 +6,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,195.473411658285,0.0124828395819038,243.0,1.0,0.1525528747223628,0.1525528747223628,B,hcp,195.77161196708758 +7,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,195.473411658285,0.0124828395819038,363.0,1.0,0.41330532318660784,0.41330532318660784,B,hcp,196.28131367408315 +8,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,195.473411658285,0.0124828395819038,900.0,1.0,0.1561275653371648,0.1561275653371648,B,hcp,195.77859953678856 +9,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,195.473411658285,0.0124828395819038,1156.0,1.0,0.3001476975015919,0.3001476975015919,B,hcp,196.06012060260517 +10,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,195.473411658285,0.0124828395819038,1300.0,1.0,0.267854920180949,0.267854920180949,B,hcp,195.99699680905726 +11,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,195.473411658285,0.0124828395819038,1624.0,1.0,0.5872006293127356,-0.5872006293127356,B,hcp,194.32559055488846 +12,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,195.473411658285,0.0124828395819038,2425.0,1.0,0.05941623261703264,0.05941623261703264,B,hcp,195.58955459526032 +13,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,195.473411658285,0.0124828395819038,2909.0,1.0,0.056124421981027,-0.056124421981027,B,hcp,195.36370333586518 +14,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,195.473411658285,0.0124828395819038,4062.0,1.0,0.012591579046430455,-0.012591579046430455,B,hcp,195.44879846914128 +15,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,195.473411658285,0.0124828395819038,4738.0,1.0,0.05059464581648258,0.05059464581648258,B,hcp,195.57231073857886 +16,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,195.473411658285,0.0124828395819038,6307.0,1.0,0.050501373688472524,-0.050501373688472524,B,hcp,195.37469490020183 +17,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,195.473411658285,0.0124828395819038,7207.0,1.0,0.04738784660379428,0.04738784660379428,B,hcp,195.56604229875282 +18,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,195.473411658285,0.0124828395819038,9256.0,1.0,0.04362380768445746,-0.04362380768445746,B,hcp,195.3881387131089 +19,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,195.473411658285,0.0124828395819038,11637.0,1.0,0.09028015681712943,-0.09028015681712943,B,hcp,195.29693795570407 +20,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,195.473411658285,0.0124828395819038,14449.0,1.0,0.040169838774510885,0.040169838774510885,B,hcp,195.55193301259519 +21,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,195.473411658285,0.0124828395819038,17650.0,1.0,0.0036691672573751673,0.0036691672573751673,B,hcp,195.48058390470246 +22,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,195.473411658285,0.0124828395819038,23287.0,1.0,0.024401739462952647,-0.024401739462952647,B,hcp,195.42571274565282 +23,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,195.473411658285,0.0124828395819038,27612.0,1.0,0.05434307326382256,0.05434307326382256,B,hcp,195.57963791759371 +24,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,195.473411658285,0.0124828395819038,35113.0,1.0,0.02793022897506273,-0.02793022897506273,B,hcp,195.41881548682343 +25,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,195.473411658285,0.0124828395819038,53955.0,1.0,0.013318661803805644,-0.013318661803805644,B,hcp,195.44737721566986 +26,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,195.473411658285,0.0124828395819038,69712.0,1.0,0.0024212610241844275,0.0024212610241844275,B,hcp,195.4781445798141 +0,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-23.1520780081974,4.5015366888379995e-06,4.0,1.0,19.934852292254128,19.934852292254128,E0,hcp,-27.767410561719004 +1,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-23.1520780081974,4.5015366888379995e-06,16.0,1.0,0.3562374490200339,0.3562374490200339,E0,hcp,-23.23455438028893 +2,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-23.1520780081974,4.5015366888379995e-06,36.0,1.0,0.18359651485816636,-0.18359651485816636,E0,hcp,-23.109571599857105 +3,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-23.1520780081974,4.5015366888379995e-06,72.0,1.0,0.09192351889539653,-0.09192351889539653,E0,hcp,-23.130795803394857 +4,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-23.1520780081974,4.5015366888379995e-06,128.0,1.0,0.06617742530341436,0.06617742530341436,E0,hcp,-23.167399457327466 +5,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-23.1520780081974,4.5015366888379995e-06,162.0,1.0,0.028753572292080993,0.028753572292080993,E0,hcp,-23.15873505768461 +6,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-23.1520780081974,4.5015366888379995e-06,243.0,1.0,0.004594815719059361,-0.004594815719059361,E0,hcp,-23.15101421287779 +7,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-23.1520780081974,4.5015366888379995e-06,363.0,1.0,0.040572447190187336,0.040572447190187336,E0,hcp,-23.161471372820703 +8,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-23.1520780081974,4.5015366888379995e-06,900.0,1.0,0.008161620355608936,0.008161620355608936,E0,hcp,-23.153967592908863 +9,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-23.1520780081974,4.5015366888379995e-06,1156.0,1.0,0.007443334469284978,0.007443334469284978,E0,hcp,-23.15380129480014 +10,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-23.1520780081974,4.5015366888379995e-06,1300.0,1.0,0.003602937266682207,0.003602937266682207,E0,hcp,-23.152912163043972 +11,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-23.1520780081974,4.5015366888379995e-06,1624.0,1.0,0.00026090766246524694,-0.00026090766246524694,E0,hcp,-23.152017602651853 +12,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-23.1520780081974,4.5015366888379995e-06,2425.0,1.0,0.0006247591455681728,0.0006247591455681728,E0,hcp,-23.152222652922145 +13,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-23.1520780081974,4.5015366888379995e-06,2909.0,1.0,0.0017868628143764918,-0.0017868628143764918,E0,hcp,-23.15166431232472 +14,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-23.1520780081974,4.5015366888379995e-06,4062.0,1.0,0.001605013612646793,-0.001605013612646793,E0,hcp,-23.151706414193765 +15,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-23.1520780081974,4.5015366888379995e-06,4738.0,1.0,0.0007340145653972277,-0.0007340145653972277,E0,hcp,-23.15190806857263 +16,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-23.1520780081974,4.5015366888379995e-06,6307.0,1.0,0.0014936554586703705,-0.0014936554586703705,E0,hcp,-23.151732195920435 +17,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-23.1520780081974,4.5015366888379995e-06,7207.0,1.0,0.0005865311116203287,-0.0005865311116203287,E0,hcp,-23.15194221405689 +18,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-23.1520780081974,4.5015366888379995e-06,9256.0,1.0,0.0005572161135801119,-0.0005572161135801119,E0,hcp,-23.15194900108811 +19,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-23.1520780081974,4.5015366888379995e-06,11637.0,1.0,0.0005883335309143327,-0.0005883335309143327,E0,hcp,-23.15194179675937 +20,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-23.1520780081974,4.5015366888379995e-06,14449.0,1.0,0.00022525780696062089,-0.00022525780696062089,E0,hcp,-23.15202585633421 +21,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-23.1520780081974,4.5015366888379995e-06,17650.0,1.0,6.750563656476048e-05,-6.750563656476048e-05,E0,hcp,-23.15206237923976 +22,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-23.1520780081974,4.5015366888379995e-06,23287.0,1.0,9.812195336386027e-05,-9.812195336386027e-05,E0,hcp,-23.152055290926214 +23,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-23.1520780081974,4.5015366888379995e-06,27612.0,1.0,9.207379929559764e-06,9.207379929559764e-06,E0,hcp,-23.152080139897183 +24,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-23.1520780081974,4.5015366888379995e-06,35113.0,1.0,6.37325761084208e-05,-6.37325761084208e-05,E0,hcp,-23.152063252781662 +25,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-23.1520780081974,4.5015366888379995e-06,53955.0,1.0,6.863152642117914e-05,-6.863152642117914e-05,E0,hcp,-23.152062118572864 +26,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-23.1520780081974,4.5015366888379995e-06,69712.0,1.0,4.887734114900431e-05,-4.887734114900431e-05,E0,hcp,-23.152066692077252 +0,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7802403185485898,0.002863542018317061,4.0,1.0,5.699851464176834,5.699851464176834,dB,hcp,3.9957084016947846 +1,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7802403185485898,0.002863542018317061,16.0,1.0,1.0520461729688122,-1.0520461729688122,dB,hcp,3.7404704449482753 +2,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7802403185485898,0.002863542018317061,36.0,1.0,19.842382156577358,-19.842382156577358,dB,hcp,3.0301505881051614 +3,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7802403185485898,0.002863542018317061,72.0,1.0,2.288242911683893,-2.288242911683893,dB,hcp,3.693739237414785 +4,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7802403185485898,0.002863542018317061,128.0,1.0,3.1290035954432702,-3.1290035954432702,dB,hcp,3.661956463064808 +5,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7802403185485898,0.002863542018317061,162.0,1.0,9.303175661304433,9.303175661304433,dB,hcp,4.131922715802619 +6,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7802403185485898,0.002863542018317061,243.0,1.0,6.648095182907588,6.648095182907588,dB,hcp,4.031554293068349 +7,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7802403185485898,0.002863542018317061,363.0,1.0,1.4377044228594076,1.4377044228594076,dB,hcp,3.834589000803077 +8,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7802403185485898,0.002863542018317061,900.0,1.0,2.3238284045988995,-2.3238284045988995,dB,hcp,3.6923940202640577 +9,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7802403185485898,0.002863542018317061,1156.0,1.0,0.3424195936094356,-0.3424195936094356,dB,hcp,3.767296035012356 +10,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7802403185485898,0.002863542018317061,1300.0,1.0,0.4979274173533397,0.4979274173533397,dB,hcp,3.799063171536488 +11,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7802403185485898,0.002863542018317061,1624.0,1.0,4.215770294112184,-4.215770294112184,dB,hcp,3.620874070153167 +12,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7802403185485898,0.002863542018317061,2425.0,1.0,0.0028487309832560983,-0.0028487309832560983,dB,hcp,3.7801326296713937 +13,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7802403185485898,0.002863542018317061,2909.0,1.0,0.029261373007151568,0.029261373007151568,dB,hcp,3.781346468768767 +14,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7802403185485898,0.002863542018317061,4062.0,1.0,0.3712645974088791,0.3712645974088791,dB,hcp,3.794275012548337 +15,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7802403185485898,0.002863542018317061,4738.0,1.0,0.019622329721801324,0.019622329721801324,dB,hcp,3.780982089768172 +16,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7802403185485898,0.002863542018317061,6307.0,1.0,0.37509631008811456,-0.37509631008811456,dB,hcp,3.7660607766012504 +17,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7802403185485898,0.002863542018317061,7207.0,1.0,0.8934154457084115,-0.8934154457084115,dB,hcp,3.74646706765778 +18,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7802403185485898,0.002863542018317061,9256.0,1.0,0.1972691411163104,0.1972691411163104,dB,hcp,3.787697566157123 +19,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7802403185485898,0.002863542018317061,11637.0,1.0,0.7813356634602596,-0.7813356634602596,dB,hcp,3.7507039527752655 +20,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7802403185485898,0.002863542018317061,14449.0,1.0,0.6306656667372089,-0.6306656667372089,dB,hcp,3.7563996407393465 +21,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7802403185485898,0.002863542018317061,17650.0,1.0,0.15514109948368734,-0.15514109948368734,dB,hcp,3.774375612155268 +22,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7802403185485898,0.002863542018317061,23287.0,1.0,0.33051474330155056,-0.33051474330155056,dB,hcp,3.7677460669635567 +23,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7802403185485898,0.002863542018317061,27612.0,1.0,0.2266780761483327,-0.2266780761483327,dB,hcp,3.77167134252072 +24,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7802403185485898,0.002863542018317061,35113.0,1.0,0.7702141014973173,-0.7702141014973173,dB,hcp,3.7511243745446414 +25,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7802403185485898,0.002863542018317061,53955.0,1.0,0.24927008929461866,-0.24927008929461866,dB,hcp,3.770817310130993 +26,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.7802403185485898,0.002863542018317061,69712.0,1.0,0.04007470166706505,-0.04007470166706505,dB,hcp,3.778725398518633 +0,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,37.1463389366668,6.30144569580515e-05,4.0,1.0,17.743889304501387,-17.743889304501387,v0,hcp,30.55513367506975 +1,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,37.1463389366668,6.30144569580515e-05,16.0,1.0,0.3217985569892849,0.3217985569892849,v0,hcp,37.265875319339344 +2,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,37.1463389366668,6.30144569580515e-05,36.0,1.0,0.5158981507113768,0.5158981507113768,v0,hcp,37.337976212298045 +3,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,37.1463389366668,6.30144569580515e-05,72.0,1.0,0.1977102777730726,-0.1977102777730726,v0,hcp,37.0728968067726 +4,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,37.1463389366668,6.30144569580515e-05,128.0,1.0,0.010271996139036059,-0.010271996139036059,v0,hcp,37.142523266165426 +5,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,37.1463389366668,6.30144569580515e-05,162.0,1.0,0.08733164165127112,-0.08733164165127112,v0,hcp,37.113898429060065 +6,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,37.1463389366668,6.30144569580515e-05,243.0,1.0,0.06928111223834094,-0.06928111223834094,v0,hcp,37.12060353989565 +7,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,37.1463389366668,6.30144569580515e-05,363.0,1.0,0.030821530166145743,-0.030821530166145743,v0,hcp,37.13488986660581 +8,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,37.1463389366668,6.30144569580515e-05,900.0,1.0,0.021674936119321538,-0.021674936119321538,v0,hcp,37.138287491431605 +9,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,37.1463389366668,6.30144569580515e-05,1156.0,1.0,0.0032929964807769303,-0.0032929964807769303,v0,hcp,37.145115709032886 +10,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,37.1463389366668,6.30144569580515e-05,1300.0,1.0,0.0040695061550360635,-0.0040695061550360635,v0,hcp,37.144827264117396 +11,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,37.1463389366668,6.30144569580515e-05,1624.0,1.0,0.010030720414969595,-0.010030720414969595,v0,hcp,37.142612891263674 +12,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,37.1463389366668,6.30144569580515e-05,2425.0,1.0,0.011713191052859522,-0.011713191052859522,v0,hcp,37.141987915018014 +13,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,37.1463389366668,6.30144569580515e-05,2909.0,1.0,0.0011015159698958721,-0.0011015159698958721,v0,hcp,37.14592976381119 +14,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,37.1463389366668,6.30144569580515e-05,4062.0,1.0,0.008889458514681455,-0.008889458514681455,v0,hcp,37.143036828277296 +15,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,37.1463389366668,6.30144569580515e-05,4738.0,1.0,0.0016603231838011232,-0.0016603231838011232,v0,hcp,37.14572218738951 +16,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,37.1463389366668,6.30144569580515e-05,6307.0,1.0,0.0011623705225442364,0.0011623705225442364,v0,hcp,37.14677071476081 +17,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,37.1463389366668,6.30144569580515e-05,7207.0,1.0,0.000280577281153655,-0.000280577281153655,v0,hcp,37.146234712478964 +18,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,37.1463389366668,6.30144569580515e-05,9256.0,1.0,0.0015482918310832606,0.0015482918310832606,v0,hcp,37.14691407039809 +19,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,37.1463389366668,6.30144569580515e-05,11637.0,1.0,0.00037358268975855,0.00037358268975855,v0,hcp,37.146477708958955 +20,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,37.1463389366668,6.30144569580515e-05,14449.0,1.0,0.004362268697294563,0.004362268697294563,v0,hcp,37.147959359782426 +21,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,37.1463389366668,6.30144569580515e-05,17650.0,1.0,0.00047645181945068897,0.00047645181945068897,v0,hcp,37.14651592107453 +22,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,37.1463389366668,6.30144569580515e-05,23287.0,1.0,0.0014159439774977856,0.0014159439774977856,v0,hcp,37.14686490801584 +23,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,37.1463389366668,6.30144569580515e-05,27612.0,1.0,8.93637724538149e-05,8.93637724538149e-05,v0,hcp,37.1463721320366 +24,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,37.1463389366668,6.30144569580515e-05,35113.0,1.0,0.0013289957186360176,0.0013289957186360176,v0,hcp,37.1468326099209 +25,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,37.1463389366668,6.30144569580515e-05,53955.0,1.0,0.0003472438330824419,0.0003472438330824419,v0,hcp,37.146467925037975 +26,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,37.1463389366668,6.30144569580515e-05,69712.0,1.0,0.00014340561799091014,0.00014340561799091014,v0,hcp,37.146392206603714 +0,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.462997556725,0.00644681325554972,4.0,1.0,2.409855514060635,-2.409855514060635,B,hcp,296.14997777697056 +1,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.462997556725,0.00644681325554972,16.0,1.0,0.3746335230700155,-0.3746335230700155,B,hcp,302.32612343776435 +2,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.462997556725,0.00644681325554972,36.0,1.0,2.3363744128337323,2.3363744128337323,B,hcp,310.55302938405856 +3,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.462997556725,0.00644681325554972,72.0,1.0,0.3614230126935936,-0.3614230126935936,B,hcp,302.3662124485452 +4,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.462997556725,0.00644681325554972,128.0,1.0,0.2736189304068155,-0.2736189304068155,B,hcp,302.6326653486298 +5,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.462997556725,0.00644681325554972,243.0,1.0,0.3132147153197868,-0.3132147153197868,B,hcp,302.5125067928268 +6,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.462997556725,0.00644681325554972,363.0,1.0,0.03539319262811758,-0.03539319262811758,B,hcp,303.3555923134447 +7,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.462997556725,0.00644681325554972,507.0,1.0,0.10394903316894404,-0.10394903316894404,B,hcp,303.1475507047393 +8,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.462997556725,0.00644681325554972,900.0,1.0,0.029419448139966137,-0.029419448139966137,B,hcp,303.37372041753486 +9,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.462997556725,0.00644681325554972,1156.0,1.0,0.20140286412485287,-0.20140286412485287,B,hcp,302.8518143880866 +10,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.462997556725,0.00644681325554972,1300.0,1.0,0.06796147697662018,-0.06796147697662018,B,hcp,303.25675962150797 +11,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.462997556725,0.00644681325554972,1624.0,1.0,0.3744257170211768,-0.3744257170211768,B,hcp,302.3267540522292 +12,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.462997556725,0.00644681325554972,2425.0,1.0,0.0818222971248676,-0.0818222971248676,B,hcp,303.2146971612001 +13,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.462997556725,0.00644681325554972,2909.0,1.0,0.12652729115676062,0.12652729115676062,B,hcp,303.8469610671966 +14,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.462997556725,0.00644681325554972,4062.0,1.0,0.03135898931161975,-0.03135898931161975,B,hcp,303.36783462775645 +15,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.462997556725,0.00644681325554972,4738.0,1.0,0.026249790844261985,-0.026249790844261985,B,hcp,303.3833391545766 +16,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.462997556725,0.00644681325554972,6307.0,1.0,0.03656774932111926,-0.03656774932111926,B,hcp,303.35202796849603 +17,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.462997556725,0.00644681325554972,7207.0,1.0,0.029578844392733505,0.029578844392733505,B,hcp,303.5527584045618 +18,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.462997556725,0.00644681325554972,9256.0,1.0,0.012043798417399831,-0.012043798417399831,B,hcp,303.4264490850278 +19,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.462997556725,0.00644681325554972,11637.0,1.0,0.0449895176366885,-0.0449895176366885,B,hcp,303.3264710179184 +20,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.462997556725,0.00644681325554972,14449.0,1.0,0.02890107124540988,-0.02890107124540988,B,hcp,303.3752934995977 +21,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.462997556725,0.00644681325554972,17650.0,1.0,0.032840864067502064,-0.032840864067502064,B,hcp,303.3633376862022 +22,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.462997556725,0.00644681325554972,23287.0,1.0,0.030125582901689662,-0.030125582901689662,B,hcp,303.3715775598201 +23,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.462997556725,0.00644681325554972,27612.0,1.0,0.015415380933025729,-0.015415380933025729,B,hcp,303.4162175796608 +24,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.462997556725,0.00644681325554972,35113.0,1.0,0.03148661177652644,-0.03148661177652644,B,hcp,303.3674473407989 +25,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.462997556725,0.00644681325554972,43862.0,1.0,0.020067715958829856,-0.020067715958829856,B,hcp,303.40209946433515 +26,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.462997556725,0.00644681325554972,53955.0,1.0,0.010383258716744571,-0.010383258716744571,B,hcp,303.4314882085791 +27,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.462997556725,0.00644681325554972,69712.0,1.0,0.007837316624365615,-0.007837316624365615,B,hcp,303.4392142007687 +28,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.462997556725,0.00644681325554972,83317.0,1.0,0.0013797109603551994,0.0013797109603551994,B,hcp,303.46718446896284 +29,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.462997556725,0.00644681325554972,104062.0,1.0,0.007136411674243498,-0.007136411674243498,B,hcp,303.4413411879404 +0,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7501223093284,5.407946118426381e-06,4.0,1.0,3.092156347732205,3.092156347732205,E0,hcp,-21.39174853347849 +1,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7501223093284,5.407946118426381e-06,16.0,1.0,0.21605618503618354,0.21605618503618354,E0,hcp,-20.79495423198028 +2,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7501223093284,5.407946118426381e-06,36.0,1.0,0.6104739711138956,-0.6104739711138956,E0,hcp,-20.623448213655653 +3,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7501223093284,5.407946118426381e-06,72.0,1.0,0.1169098294494403,-0.1169098294494403,E0,hcp,-20.72586337672601 +4,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7501223093284,5.407946118426381e-06,128.0,1.0,0.01309571999865665,0.01309571999865665,E0,hcp,-20.75283968724541 +5,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7501223093284,5.407946118426381e-06,243.0,1.0,0.08261287815198452,-0.08261287815198452,E0,hcp,-20.732980036068607 +6,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7501223093284,5.407946118426381e-06,363.0,1.0,0.009526646690808351,-0.009526646690808351,E0,hcp,-20.748145518488077 +7,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7501223093284,5.407946118426381e-06,507.0,1.0,0.02877237246668561,-0.02877237246668561,E0,hcp,-20.744152006850268 +8,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7501223093284,5.407946118426381e-06,900.0,1.0,0.014375415748085525,-0.014375415748085525,E0,hcp,-20.747139392978198 +9,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7501223093284,5.407946118426381e-06,1156.0,1.0,0.012973386499999571,-0.012973386499999571,E0,hcp,-20.74743031576199 +10,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7501223093284,5.407946118426381e-06,1300.0,1.0,0.0037891794582105725,-0.0037891794582105725,E0,hcp,-20.749336049956305 +11,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7501223093284,5.407946118426381e-06,1624.0,1.0,0.005741536568306112,-0.005741536568306112,E0,hcp,-20.74893093346804 +12,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7501223093284,5.407946118426381e-06,2425.0,1.0,0.0011364196738552024,-0.0011364196738552024,E0,hcp,-20.749886500856128 +13,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7501223093284,5.407946118426381e-06,2909.0,1.0,0.001883063391654829,0.001883063391654829,E0,hcp,-20.750513047285327 +14,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7501223093284,5.407946118426381e-06,4062.0,1.0,4.489635069116002e-05,-4.489635069116002e-05,E0,hcp,-20.75011299328072 +15,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7501223093284,5.407946118426381e-06,4738.0,1.0,0.0006307287656470977,0.0006307287656470977,E0,hcp,-20.75025318631871 +16,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7501223093284,5.407946118426381e-06,6307.0,1.0,0.0007786208579938626,-0.0007786208579938626,E0,hcp,-20.74996074454804 +17,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7501223093284,5.407946118426381e-06,7207.0,1.0,0.0012516466418027992,0.0012516466418027992,E0,hcp,-20.75038202753745 +18,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7501223093284,5.407946118426381e-06,9256.0,1.0,0.00020931205289889256,0.00020931205289889256,E0,hcp,-20.750165741835385 +19,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7501223093284,5.407946118426381e-06,11637.0,1.0,6.987346680521552e-05,-6.987346680521552e-05,E0,hcp,-20.750107810498573 +20,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7501223093284,5.407946118426381e-06,14449.0,1.0,6.313027628269926e-05,6.313027628269926e-05,E0,hcp,-20.750135408937947 +21,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7501223093284,5.407946118426381e-06,17650.0,1.0,3.9049062385936496e-05,-3.9049062385936496e-05,E0,hcp,-20.750114206600195 +22,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7501223093284,5.407946118426381e-06,23287.0,1.0,0.0003187927408007082,-0.0003187927408007082,E0,hcp,-20.750056159444767 +23,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7501223093284,5.407946118426381e-06,27612.0,1.0,2.550913471080437e-05,2.550913471080437e-05,E0,hcp,-20.75012760250505 +24,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7501223093284,5.407946118426381e-06,35113.0,1.0,0.0002881820815632216,-0.0002881820815632216,E0,hcp,-20.750062511194 +25,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7501223093284,5.407946118426381e-06,43862.0,1.0,0.00032699082371825277,-0.00032699082371825277,E0,hcp,-20.750054458332535 +26,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7501223093284,5.407946118426381e-06,53955.0,1.0,5.822141657745255e-05,-5.822141657745255e-05,E0,hcp,-20.75011022831325 +27,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7501223093284,5.407946118426381e-06,69712.0,1.0,7.861296692962339e-05,-7.861296692962339e-05,E0,hcp,-20.750105997041608 +28,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7501223093284,5.407946118426381e-06,83317.0,1.0,2.972507821752839e-05,-2.972507821752839e-05,E0,hcp,-20.750116141338317 +29,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7501223093284,5.407946118426381e-06,104062.0,1.0,2.688636428378712e-05,-2.688636428378712e-05,E0,hcp,-20.750116730374923 +0,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.486643651699139,0.0016400513237363901,4.0,1.0,4.824587202524278,-4.824587202524278,dB,hcp,4.2701816162563935 +1,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.486643651699139,0.0016400513237363901,16.0,1.0,2.601669258194542,2.601669258194542,dB,hcp,4.6033712803101325 +2,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.486643651699139,0.0016400513237363901,36.0,1.0,21.33110046529913,21.33110046529913,dB,hcp,5.443694116563048 +3,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.486643651699139,0.0016400513237363901,72.0,1.0,0.26882753055547925,-0.26882753055547925,dB,hcp,4.474582318365452 +4,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.486643651699139,0.0016400513237363901,128.0,1.0,0.1807714021010384,0.1807714021010384,dB,hcp,4.494754220335593 +5,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.486643651699139,0.0016400513237363901,243.0,1.0,0.21297432710517147,-0.21297432710517147,dB,hcp,4.477088252572326 +6,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.486643651699139,0.0016400513237363901,363.0,1.0,0.1762243874934396,0.1762243874934396,dB,hcp,4.494550211993359 +7,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.486643651699139,0.0016400513237363901,507.0,1.0,0.1924158012216302,0.1924158012216302,dB,hcp,4.495276663029515 +8,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.486643651699139,0.0016400513237363901,900.0,1.0,0.9265312019878372,0.9265312019878372,dB,hcp,4.528213805054137 +9,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.486643651699139,0.0016400513237363901,1156.0,1.0,0.10353195891120467,0.10353195891120467,dB,hcp,4.491288761761108 +10,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.486643651699139,0.0016400513237363901,1300.0,1.0,0.1765473024222032,0.1765473024222032,dB,hcp,4.494564700035511 +11,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.486643651699139,0.0016400513237363901,1624.0,1.0,7.031615589040682,7.031615589040682,dB,hcp,4.80212718613672 +12,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.486643651699139,0.0016400513237363901,2425.0,1.0,0.1027763623319356,0.1027763623319356,dB,hcp,4.491254860835152 +13,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.486643651699139,0.0016400513237363901,2909.0,1.0,0.12868699202717832,0.12868699202717832,dB,hcp,4.492417378457488 +14,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.486643651699139,0.0016400513237363901,4062.0,1.0,0.3979328912318418,-0.3979328912318418,dB,hcp,4.468789820896663 +15,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.486643651699139,0.0016400513237363901,4738.0,1.0,0.4746054862791882,-0.4746054862791882,dB,hcp,4.465349794778378 +16,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.486643651699139,0.0016400513237363901,6307.0,1.0,0.0570602071950151,-0.0570602071950151,dB,hcp,4.4840835635353775 +17,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.486643651699139,0.0016400513237363901,7207.0,1.0,0.024362315024636625,0.024362315024636625,dB,hcp,4.487736701959599 +18,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.486643651699139,0.0016400513237363901,9256.0,1.0,1.0298826297884818,-1.0298826297884818,dB,hcp,4.440436488069782 +19,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.486643651699139,0.0016400513237363901,11637.0,1.0,0.2081168170943897,-0.2081168170943897,dB,hcp,4.477306191736855 +20,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.486643651699139,0.0016400513237363901,14449.0,1.0,0.21195678751589347,-0.21195678751589347,dB,hcp,4.477133905947712 +21,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.486643651699139,0.0016400513237363901,17650.0,1.0,0.13206866769677933,0.13206866769677933,dB,hcp,4.49256910219424 +22,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.486643651699139,0.0016400513237363901,23287.0,1.0,0.2604231380645013,0.2604231380645013,dB,hcp,4.498327909890666 +23,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.486643651699139,0.0016400513237363901,27612.0,1.0,0.2286531853921382,0.2286531853921382,dB,hcp,4.496902505325943 +24,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.486643651699139,0.0016400513237363901,35113.0,1.0,0.09822635344163698,0.09822635344163698,dB,hcp,4.491050718150124 +25,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.486643651699139,0.0016400513237363901,43862.0,1.0,0.40460347039311706,-0.40460347039311706,dB,hcp,4.468490535780192 +26,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.486643651699139,0.0016400513237363901,53955.0,1.0,0.12637222796048575,-0.12637222796048575,dB,hcp,4.480973780155839 +27,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.486643651699139,0.0016400513237363901,69712.0,1.0,0.0803292064795014,-0.0803292064795014,dB,hcp,4.483039566456166 +28,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.486643651699139,0.0016400513237363901,83317.0,1.0,0.03754771849341693,0.03754771849341693,dB,hcp,4.488328284027282 +29,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.486643651699139,0.0016400513237363901,104062.0,1.0,0.017292755895943746,-0.017292755895943746,dB,hcp,4.48586778736453 +0,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.6118578944363,4.78992027007755e-05,4.0,1.0,3.795686863276381,-3.795686863276381,v0,hcp,27.52584136299788 +1,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.6118578944363,4.78992027007755e-05,16.0,1.0,0.01898726877167815,0.01898726877167815,v0,hcp,28.61729050479529 +2,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.6118578944363,4.78992027007755e-05,36.0,1.0,0.5054369089071936,0.5054369089071936,v0,hcp,28.756472784558856 +3,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.6118578944363,4.78992027007755e-05,72.0,1.0,0.14628292741818116,0.14628292741818116,v0,hcp,28.65371215775301 +4,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.6118578944363,4.78992027007755e-05,128.0,1.0,0.10979124525163557,-0.10979124525163557,v0,hcp,28.58044457936437 +5,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.6118578944363,4.78992027007755e-05,243.0,1.0,0.024857159974493077,0.024857159974493077,v0,hcp,28.618969989724803 +6,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.6118578944363,4.78992027007755e-05,363.0,1.0,0.028746523780847,-0.028746523780847,v0,hcp,28.603632979902528 +7,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.6118578944363,4.78992027007755e-05,507.0,1.0,0.009542774789243372,0.009542774789243372,v0,hcp,28.614588259598182 +8,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.6118578944363,4.78992027007755e-05,900.0,1.0,0.003701805107596781,-0.003701805107596781,v0,hcp,28.61079873921939 +9,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.6118578944363,4.78992027007755e-05,1156.0,1.0,0.003225930003091023,-0.003225930003091023,v0,hcp,28.61093489592805 +10,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.6118578944363,4.78992027007755e-05,1300.0,1.0,0.008648264730507237,0.008648264730507237,v0,hcp,28.61433232365133 +11,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.6118578944363,4.78992027007755e-05,1624.0,1.0,0.0005679383439214067,0.0005679383439214067,v0,hcp,28.61202039214819 +12,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.6118578944363,4.78992027007755e-05,2425.0,1.0,0.004315981953431445,-0.004315981953431445,v0,hcp,28.61062301181304 +13,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.6118578944363,4.78992027007755e-05,2909.0,1.0,0.0033002944100964967,0.0033002944100964967,v0,hcp,28.612802169983016 +14,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.6118578944363,4.78992027007755e-05,4062.0,1.0,0.0004218193608527468,0.0004218193608527468,v0,hcp,28.6119785847924 +15,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.6118578944363,4.78992027007755e-05,4738.0,1.0,0.0003992018864831436,0.0003992018864831436,v0,hcp,28.61197211351277 +16,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.6118578944363,4.78992027007755e-05,6307.0,1.0,0.0012140543474933412,0.0012140543474933412,v0,hcp,28.61220525794097 +17,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.6118578944363,4.78992027007755e-05,7207.0,1.0,0.001945066443007702,-0.001945066443007702,v0,hcp,28.611301374789683 +18,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.6118578944363,4.78992027007755e-05,9256.0,1.0,0.0025486199000400943,0.0025486199000400943,v0,hcp,28.61258710194037 +19,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.6118578944363,4.78992027007755e-05,11637.0,1.0,0.0016533007645208927,-0.0016533007645208927,v0,hcp,28.61138485437099 +20,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.6118578944363,4.78992027007755e-05,14449.0,1.0,0.0008278189699429164,0.0008278189699429164,v0,hcp,28.612094748823605 +21,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.6118578944363,4.78992027007755e-05,17650.0,1.0,0.0019371370762751648,-0.0019371370762751648,v0,hcp,28.611303643528814 +22,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.6118578944363,4.78992027007755e-05,23287.0,1.0,0.001604048087902946,-0.001604048087902946,v0,hcp,28.611398946476825 +23,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.6118578944363,4.78992027007755e-05,27612.0,1.0,0.002092978034370991,-0.002092978034370991,v0,hcp,28.611259054535346 +24,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.6118578944363,4.78992027007755e-05,35113.0,1.0,0.0014886414053210653,-0.0014886414053210653,v0,hcp,28.61143196647285 +25,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.6118578944363,4.78992027007755e-05,43862.0,1.0,0.0009020011449393742,0.0009020011449393742,v0,hcp,28.612115973722094 +26,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.6118578944363,4.78992027007755e-05,53955.0,1.0,0.0004533900358457852,0.0004533900358457852,v0,hcp,28.611987617749065 +27,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.6118578944363,4.78992027007755e-05,69712.0,1.0,0.00033727500794919935,0.00033727500794919935,v0,hcp,28.61195439508229 +28,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.6118578944363,4.78992027007755e-05,83317.0,1.0,0.0002061370634973557,-0.0002061370634973557,v0,hcp,28.611798914792622 +29,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.6118578944363,4.78992027007755e-05,104062.0,1.0,0.00018402822085216585,-0.00018402822085216585,v0,hcp,28.611805240543266 +0,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.698362075772,0.00251220307893035,48.0,1.0,0.14783941370304535,0.14783941370304535,B,hcp,116.87088825006587 +1,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.698362075772,0.00251220307893035,108.0,1.0,3.136209353751502,-3.136209353751502,B,hcp,113.03845712867685 +2,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.698362075772,0.00251220307893035,162.0,1.0,2.551078169341945,2.551078169341945,B,hcp,119.67542851466663 +3,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.698362075772,0.00251220307893035,242.0,1.0,0.4788667846230668,0.4788667846230668,B,hcp,117.25719176995204 +4,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.698362075772,0.00251220307893035,338.0,1.0,1.3595756508226426,1.3595756508226426,B,hcp,118.28496459146305 +5,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.698362075772,0.00251220307893035,770.0,1.0,0.7457629003910721,-0.7457629003910721,B,hcp,115.82806898604684 +6,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.698362075772,0.00251220307893035,867.0,1.0,0.3056619929533828,-0.3056619929533828,B,hcp,116.34165953650722 +7,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.698362075772,0.00251220307893035,1083.0,1.0,0.20320587725065425,-0.20320587725065425,B,hcp,116.46122414537878 +8,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.698362075772,0.00251220307893035,1617.0,1.0,0.20502984138062166,0.20502984138062166,B,hcp,116.93762854242974 +9,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.698362075772,0.00251220307893035,1939.0,1.0,0.2347652089790737,0.2347652089790737,B,hcp,116.97232922937435 +10,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.698362075772,0.00251220307893035,2708.0,1.0,0.21790500988002498,0.21790500988002498,B,hcp,116.95265365318303 +11,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.698362075772,0.00251220307893035,3159.0,1.0,0.2189901201890349,0.2189901201890349,B,hcp,116.95391995914036 +12,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.698362075772,0.00251220307893035,4205.0,1.0,0.15847765768647973,0.15847765768647973,B,hcp,116.88330290654815 +13,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.698362075772,0.00251220307893035,4805.0,1.0,0.2011384357546585,0.2011384357546585,B,hcp,116.93308733580251 +14,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.698362075772,0.00251220307893035,6171.0,1.0,0.1263518511297775,0.1263518511297775,B,hcp,116.84581261649286 +15,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.698362075772,0.00251220307893035,7758.0,1.0,0.03810220576859583,0.03810220576859583,B,hcp,116.74282672581869 +16,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.698362075772,0.00251220307893035,9633.0,1.0,0.034956919547453516,0.034956919547453516,B,hcp,116.73915622831602 +17,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.698362075772,0.00251220307893035,11767.0,1.0,0.047849170209341985,-0.047849170209341985,B,hcp,116.64252287787085 +18,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.698362075772,0.00251220307893035,15525.0,1.0,0.049434616461701775,-0.049434616461701775,B,hcp,116.64067268806276 +19,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.698362075772,0.00251220307893035,18408.0,1.0,0.02293407328204656,-0.02293407328204656,B,hcp,116.67159838789459 +20,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.698362075772,0.00251220307893035,23409.0,1.0,0.016627420497547674,-0.016627420497547674,B,hcp,116.67895814839592 +21,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.698362075772,0.00251220307893035,29241.0,1.0,0.02107832612447901,-0.02107832612447901,B,hcp,116.67376401443174 +22,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.698362075772,0.00251220307893035,35970.0,1.0,0.005508476681969971,-0.005508476681969971,B,hcp,116.6919337737088 +0,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327362155531997,7.88904490738113e-06,48.0,1.0,0.18555329040349494,0.18555329040349494,E0,hcp,-23.37064684357593 +1,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327362155531997,7.88904490738113e-06,108.0,1.0,0.21067003434278608,0.21067003434278608,E0,hcp,-23.376505917396322 +2,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327362155531997,7.88904490738113e-06,162.0,1.0,0.02102375014821281,0.02102375014821281,E0,hcp,-23.33226644186775 +3,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327362155531997,7.88904490738113e-06,242.0,1.0,0.02565044981850616,0.02565044981850616,E0,hcp,-23.333345728855683 +4,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327362155531997,7.88904490738113e-06,338.0,1.0,0.02935459014846595,0.02935459014846595,E0,hcp,-23.334209807085198 +5,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327362155531997,7.88904490738113e-06,770.0,1.0,0.02292367627642216,-0.02292367627642216,E0,hcp,-23.322014666547638 +6,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327362155531997,7.88904490738113e-06,867.0,1.0,0.002002815729440422,0.002002815729440422,E0,hcp,-23.32782935961051 +7,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327362155531997,7.88904490738113e-06,1083.0,1.0,0.0024080815434148967,0.0024080815434148967,E0,hcp,-23.32792389743463 +8,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327362155531997,7.88904490738113e-06,1617.0,1.0,0.00940945783908591,0.00940945783908591,E0,hcp,-23.329557133838996 +9,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327362155531997,7.88904490738113e-06,1939.0,1.0,0.009657928879004723,0.009657928879004723,E0,hcp,-23.329615095578326 +10,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327362155531997,7.88904490738113e-06,2708.0,1.0,0.00040803252827129407,0.00040803252827129407,E0,hcp,-23.327457338757572 +11,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327362155531997,7.88904490738113e-06,3159.0,1.0,0.0004937433327490138,0.0004937433327490138,E0,hcp,-23.327477332827343 +12,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327362155531997,7.88904490738113e-06,4205.0,1.0,0.003493917620820107,-0.003493917620820107,E0,hcp,-23.326547116715172 +13,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327362155531997,7.88904490738113e-06,4805.0,1.0,0.0033870917439567873,-0.0033870917439567873,E0,hcp,-23.326572036374344 +14,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327362155531997,7.88904490738113e-06,6171.0,1.0,0.0010650242630702157,0.0010650242630702157,E0,hcp,-23.32761059759889 +15,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327362155531997,7.88904490738113e-06,7758.0,1.0,0.0013138547073298678,0.0013138547073298678,E0,hcp,-23.327668643177773 +16,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327362155531997,7.88904490738113e-06,9633.0,1.0,0.0013611441079997462,0.0013611441079997462,E0,hcp,-23.32767967454753 +17,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327362155531997,7.88904490738113e-06,11767.0,1.0,0.0009853037738908254,-0.0009853037738908254,E0,hcp,-23.32713231015233 +18,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327362155531997,7.88904490738113e-06,15525.0,1.0,0.00040151084328296055,-0.00040151084328296055,E0,hcp,-23.32726849364349 +19,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327362155531997,7.88904490738113e-06,18408.0,1.0,0.00044110662557044785,0.00044110662557044785,E0,hcp,-23.327465054072036 +20,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327362155531997,7.88904490738113e-06,23409.0,1.0,3.761985473412975e-05,3.761985473412975e-05,E0,hcp,-23.327370931251753 +21,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327362155531997,7.88904490738113e-06,29241.0,1.0,0.00031698814668734254,-0.00031698814668734254,E0,hcp,-23.32728821055903 +22,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327362155531997,7.88904490738113e-06,35970.0,1.0,6.693773211634243e-05,6.693773211634243e-05,E0,hcp,-23.327377770339183 +0,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.69923031751283,0.0009748339172838801,48.0,1.0,2.73887696064551,-2.73887696064551,dB,hcp,3.5979129506252567 +1,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.69923031751283,0.0009748339172838801,108.0,1.0,58.65972491930614,-58.65972491930614,dB,hcp,1.5292719891282291 +2,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.69923031751283,0.0009748339172838801,162.0,1.0,5.362046723499285,5.362046723499285,dB,hcp,3.897584775547719 +3,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.69923031751283,0.0009748339172838801,242.0,1.0,0.2817252620616568,0.2817252620616568,dB,hcp,3.709651983819107 +4,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.69923031751283,0.0009748339172838801,338.0,1.0,8.631929255530665,-8.631929255530665,dB,hcp,3.37991537350598 +5,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.69923031751283,0.0009748339172838801,770.0,1.0,17.590194033848032,17.590194033848032,dB,hcp,4.349932108122268 +6,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.69923031751283,0.0009748339172838801,867.0,1.0,7.419381967688371,7.419381967688371,dB,hcp,3.9736903446336385 +7,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.69923031751283,0.0009748339172838801,1083.0,1.0,6.8170920692014185,6.8170920692014185,dB,hcp,3.9514102541094913 +8,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.69923031751283,0.0009748339172838801,1617.0,1.0,4.919431030659192,4.919431030659192,dB,hcp,3.881211401648109 +9,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.69923031751283,0.0009748339172838801,1939.0,1.0,4.236570803540451,4.236570803540451,dB,hcp,3.855950829100295 +10,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.69923031751283,0.0009748339172838801,2708.0,1.0,1.5396786369092748,1.5396786369092748,dB,hcp,3.756186576441646 +11,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.69923031751283,0.0009748339172838801,3159.0,1.0,0.7400789713218637,0.7400789713218637,dB,hcp,3.726607543193505 +12,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.69923031751283,0.0009748339172838801,4205.0,1.0,0.9191236053425209,0.9191236053425209,dB,hcp,3.733230816577077 +13,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.69923031751283,0.0009748339172838801,4805.0,1.0,0.29630260902496164,-0.29630260902496164,dB,hcp,3.688269401568197 +14,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.69923031751283,0.0009748339172838801,6171.0,1.0,0.38512437560028107,-0.38512437560028107,dB,hcp,3.684983679850492 +15,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.69923031751283,0.0009748339172838801,7758.0,1.0,1.7841567981016369,-1.7841567981016369,dB,hcp,3.633230248325488 +16,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.69923031751283,0.0009748339172838801,9633.0,1.0,1.7327312823618009,-1.7327312823618009,dB,hcp,3.635132596594673 +17,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.69923031751283,0.0009748339172838801,11767.0,1.0,1.856051600049397,-1.856051600049397,dB,hcp,3.630570694015121 +18,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.69923031751283,0.0009748339172838801,15525.0,1.0,1.5067666979302587,-1.5067666979302587,dB,hcp,3.643491547008807 +19,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.69923031751283,0.0009748339172838801,18408.0,1.0,0.5632332626451039,-0.5632332626451039,dB,hcp,3.6783950219027455 +20,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.69923031751283,0.0009748339172838801,23409.0,1.0,0.2570528900145903,-0.2570528900145903,dB,hcp,3.689721339073367 +21,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.69923031751283,0.0009748339172838801,29241.0,1.0,0.0248237391282321,0.0248237391282321,dB,hcp,3.7001486047966017 +22,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.69923031751283,0.0009748339172838801,35970.0,1.0,0.05632319836304619,-0.05632319836304619,dB,hcp,3.697146792683191 +0,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.55535780172672,4.959275096110271e-05,48.0,1.0,0.12369018898362055,-0.12369018898362055,v0,hcp,50.49282578412043 +1,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.55535780172672,4.959275096110271e-05,108.0,1.0,0.21462036509514226,-0.21462036509514226,v0,hcp,50.44685570823749 +2,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.55535780172672,4.959275096110271e-05,162.0,1.0,0.10193409950059708,-0.10193409950059708,v0,hcp,50.503824653002226 +3,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.55535780172672,4.959275096110271e-05,242.0,1.0,0.037438355558333004,-0.037438355558333004,v0,hcp,50.53643070711912 +4,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.55535780172672,4.959275096110271e-05,338.0,1.0,0.029857930467156662,-0.029857930467156662,v0,hcp,50.54026301814686 +5,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.55535780172672,4.959275096110271e-05,770.0,1.0,0.0420290956218813,-0.0420290956218813,v0,hcp,50.53410984205425 +6,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.55535780172672,4.959275096110271e-05,867.0,1.0,0.02360109245368353,-0.02360109245368353,v0,hcp,50.543426184991645 +7,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.55535780172672,4.959275096110271e-05,1083.0,1.0,0.019779646502168718,-0.019779646502168718,v0,hcp,50.54535813066563 +8,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.55535780172672,4.959275096110271e-05,1617.0,1.0,0.02380287010663276,-0.02380287010663276,v0,hcp,50.54332417557723 +9,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.55535780172672,4.959275096110271e-05,1939.0,1.0,0.023502364586267904,-0.023502364586267904,v0,hcp,50.54347609721825 +10,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.55535780172672,4.959275096110271e-05,2708.0,1.0,0.014839892457955431,0.014839892457955431,v0,hcp,50.562860162456225 +11,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.55535780172672,4.959275096110271e-05,3159.0,1.0,0.016810592651391152,0.016810592651391152,v0,hcp,50.56385645699022 +12,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.55535780172672,4.959275096110271e-05,4205.0,1.0,0.010805001291218676,0.010805001291218676,v0,hcp,50.56082030878998 +13,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.55535780172672,4.959275096110271e-05,4805.0,1.0,0.011054513989887292,0.011054513989887292,v0,hcp,50.56094645082755 +14,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.55535780172672,4.959275096110271e-05,6171.0,1.0,0.004826497538728071,0.004826497538728071,v0,hcp,50.55779785482672 +15,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.55535780172672,4.959275096110271e-05,7758.0,1.0,0.005893683821479568,0.005893683821479568,v0,hcp,50.558337374670366 +16,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.55535780172672,4.959275096110271e-05,9633.0,1.0,0.005899846190655527,0.005899846190655527,v0,hcp,50.55834049007815 +17,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.55535780172672,4.959275096110271e-05,11767.0,1.0,0.006153441586353239,0.006153441586353239,v0,hcp,50.55846869613782 +18,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.55535780172672,4.959275096110271e-05,15525.0,1.0,0.0030488175206525568,0.0030488175206525568,v0,hcp,50.55689914233301 +19,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.55535780172672,4.959275096110271e-05,18408.0,1.0,0.0014904839518940585,0.0014904839518940585,v0,hcp,50.55611132122158 +20,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.55535780172672,4.959275096110271e-05,23409.0,1.0,0.0023582612144970594,0.0023582612144970594,v0,hcp,50.55655002912161 +21,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.55535780172672,4.959275096110271e-05,29241.0,1.0,0.0004652494640106124,0.0004652494640106124,v0,hcp,50.55559301025792 +22,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.55535780172672,4.959275096110271e-05,35970.0,1.0,0.0003845477173217955,0.0003845477173217955,v0,hcp,50.55555221120113 +0,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,27.0,1.0,42.435940936767544,-42.435940936767544,B,fcc,104.27692585783691 +1,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,343.0,1.0,0.3443063636799676,-0.3443063636799676,B,fcc,180.5256534326528 +2,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,729.0,1.0,0.7737914645732803,0.7737914645732803,B,fcc,182.551080517468 +3,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,1331.0,1.0,0.9491904823146432,0.9491904823146432,B,fcc,182.86881471943695 +4,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,2197.0,1.0,0.41479987573533855,-0.41479987573533855,B,fcc,180.39795488516185 +5,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,3375.0,1.0,0.10174746642040527,0.10174746642040527,B,fcc,181.33367710101302 +6,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,4913.0,1.0,0.1866442265605712,-0.1866442265605712,B,fcc,180.81125738849838 +7,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,6859.0,1.0,0.12874079664188048,0.12874079664188048,B,fcc,181.3825753465497 +8,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,9261.0,1.0,0.18176628402063155,-0.18176628402063155,B,fcc,180.8200937502986 +9,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,12167.0,1.0,0.06706200410034191,0.06706200410034191,B,fcc,181.27084460723907 +10,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,15625.0,1.0,0.0010249590367268887,-0.0010249590367268887,B,fcc,181.14750550776503 +11,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,19683.0,1.0,0.06476662162072364,0.06476662162072364,B,fcc,181.2666865365169 +12,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,24389.0,1.0,0.013389811757465076,0.013389811757465076,B,fcc,181.17361777312342 +13,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,29791.0,1.0,0.02102674810241472,0.02102674810241472,B,fcc,181.18745203460503 +14,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,35937.0,1.0,0.021791450985679684,0.021791450985679684,B,fcc,181.1888372890009 +15,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,42875.0,1.0,0.0470512940732782,-0.0470512940732782,B,fcc,181.06412909539563 +16,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,50653.0,1.0,0.013201402630482572,0.013201402630482572,B,fcc,181.17327647119157 +17,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,59319.0,1.0,0.05004770933786856,0.05004770933786856,B,fcc,181.24002332079158 +18,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,68921.0,1.0,0.005165959612342854,0.005165959612342854,B,fcc,181.1587203174131 +19,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,79507.0,1.0,0.07507604673214985,-0.07507604673214985,B,fcc,181.01336243469189 +20,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,91125.0,1.0,0.01607106400359344,0.01607106400359344,B,fcc,181.17847484446662 +21,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,103823.0,1.0,0.013621008008743258,0.013621008008743258,B,fcc,181.1740365836581 +22,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,117649.0,1.0,0.04233630320546776,0.04233630320546776,B,fcc,181.22605415776496 +23,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,132651.0,1.0,0.056580748659128474,-0.056580748659128474,B,fcc,181.04686654919084 +24,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,148877.0,1.0,0.03397390363382796,0.03397390363382796,B,fcc,181.21090572427514 +25,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,166375.0,1.0,0.01163311660104124,0.01163311660104124,B,fcc,181.1704355310515 +26,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,185193.0,1.0,0.004519814211687636,0.004519814211687636,B,fcc,181.1575498291408 +27,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,205379.0,1.0,0.02949574249530709,-0.02949574249530709,B,fcc,181.09593086511242 +28,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,226981.0,1.0,0.004636125289827865,0.004636125289827865,B,fcc,181.157760525917 +29,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,250047.0,1.0,0.02194246658856505,0.02194246658856505,B,fcc,181.1891108528024 +30,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,274625.0,1.0,0.00034771436734051066,-0.00034771436734051066,B,fcc,181.14873233216426 +31,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,300763.0,1.0,0.015444471288893754,-0.015444471288893754,B,fcc,181.12138465328582 +32,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,328509.0,1.0,0.010678641054004626,0.010678641054004626,B,fcc,181.1687065046856 +33,TetraBloechl,allKp_without_spin,VASP,V,PBE,181.14936221452305,0.00264703664398751,357911.0,1.0,0.0009283590970322863,-0.0009283590970322863,B,fcc,181.1476804979397 +0,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,27.0,1.0,1.1540645073261622,-1.1540645073261622,E0,fcc,-8.583013256278516 +1,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,343.0,1.0,0.12538281682524274,0.12538281682524274,E0,fcc,-8.694110523851199 +2,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,729.0,1.0,0.10123655612287956,0.10123655612287956,E0,fcc,-8.692013850126934 +3,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,1331.0,1.0,0.006688621789129992,0.006688621789129992,E0,fcc,-8.683804041906741 +4,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,2197.0,1.0,0.0017668364408009176,0.0017668364408009176,E0,fcc,-8.683376672296866 +5,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,3375.0,1.0,0.005218072779574534,0.005218072779574534,E0,fcc,-8.683676350853183 +6,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,4913.0,1.0,0.0038632075581633923,0.0038632075581633923,E0,fcc,-8.68355870488122 +7,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,6859.0,1.0,0.003485948757202804,0.003485948757202804,E0,fcc,-8.683525946657285 +8,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,9261.0,1.0,0.0010418585643150763,-0.0010418585643150763,E0,fcc,-8.68313278703905 +9,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,12167.0,1.0,0.0013169271976711402,0.0013169271976711402,E0,fcc,-8.683337605672845 +10,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,15625.0,1.0,0.0006957943618705974,0.0006957943618705974,E0,fcc,-8.683283671322009 +11,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,19683.0,1.0,0.00012451153852882608,0.00012451153852882608,E0,fcc,-8.683234065559047 +12,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,24389.0,1.0,0.0004428520303594257,0.0004428520303594257,E0,fcc,-8.683261707774658 +13,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,29791.0,1.0,0.0005450805222405085,0.0005450805222405085,E0,fcc,-8.68327058450284 +14,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,35937.0,1.0,0.00025047298888993403,0.00025047298888993403,E0,fcc,-8.683245003072996 +15,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,42875.0,1.0,0.00010795184994942398,0.00010795184994942398,E0,fcc,-8.683232627644317 +16,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,50653.0,1.0,0.00019838435024061916,0.00019838435024061916,E0,fcc,-8.683240480100212 +17,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,59319.0,1.0,0.0003356405716375749,0.0003356405716375749,E0,fcc,-8.683252398364345 +18,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,68921.0,1.0,9.86393721306424e-05,-9.86393721306424e-05,E0,fcc,-8.683214688867281 +19,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,79507.0,1.0,9.263377354032441e-05,-9.263377354032441e-05,E0,fcc,-8.683215210346814 +20,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,91125.0,1.0,0.0001274364376598851,0.0001274364376598851,E0,fcc,-8.683234319534568 +21,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,103823.0,1.0,6.512756548821946e-05,6.512756548821946e-05,E0,fcc,-8.683228909116089 +22,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,117649.0,1.0,0.00011548513305618552,0.00011548513305618552,E0,fcc,-8.68323328177611 +23,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,132651.0,1.0,5.1660624372969264e-05,-5.1660624372969264e-05,E0,fcc,-8.68321876813683 +24,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,148877.0,1.0,0.00012083663534614228,0.00012083663534614228,E0,fcc,-8.683233746458999 +25,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,166375.0,1.0,6.373824028917927e-06,6.373824028917927e-06,E0,fcc,-8.68322380739755 +26,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,185193.0,1.0,1.989032610781905e-05,1.989032610781905e-05,E0,fcc,-8.683224981065601 +27,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,205379.0,1.0,6.590094035724754e-06,-6.590094035724754e-06,E0,fcc,-8.683222681711602 +28,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,226981.0,1.0,1.6726173839673507e-05,-1.6726173839673507e-05,E0,fcc,-8.683221801573161 +29,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,250047.0,1.0,4.2743736963378635e-05,4.2743736963378635e-05,E0,fcc,-8.683226965478287 +30,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,274625.0,1.0,1.1259517263401965e-05,1.1259517263401965e-05,E0,fcc,-8.6832242316332 +31,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,300763.0,1.0,5.497749734122712e-06,-5.497749734122712e-06,E0,fcc,-8.683222776562296 +32,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,328509.0,1.0,8.685522276522576e-06,8.685522276522576e-06,E0,fcc,-8.68322400812747 +33,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.68322325394418,1.3321252707838302e-07,357911.0,1.0,3.8387850618326015e-06,-3.8387850618326015e-06,E0,fcc,-8.683222920613902 +0,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,27.0,1.0,134.02501337988426,-134.02501337988426,dB,fcc,-1.3491324646833651 +1,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,343.0,1.0,1.0769937106676295,1.0769937106676295,dB,fcc,4.00782365976316 +2,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,729.0,1.0,0.8475235320709058,0.8475235320709058,dB,fcc,3.998724892801188 +3,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,1331.0,1.0,14.68999833959102,-14.68999833959102,dB,fcc,3.3826435721637096 +4,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,2197.0,1.0,1.833867331746728,-1.833867331746728,dB,fcc,3.892404538875319 +5,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,3375.0,1.0,1.3683847775417677,1.3683847775417677,dB,fcc,4.0193776639849785 +6,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,4913.0,1.0,0.07775106538168503,0.07775106538168503,dB,fcc,3.96820249406956 +7,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,6859.0,1.0,0.9865234139213191,0.9865234139213191,dB,fcc,4.004236404320605 +8,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,9261.0,1.0,2.257449556669849,2.257449556669849,dB,fcc,4.054630145544247 +9,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,12167.0,1.0,1.17833970140303,1.17833970140303,dB,fcc,4.011842149476597 +10,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,15625.0,1.0,0.9112162082843528,0.9112162082843528,dB,fcc,4.001250383571249 +11,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,19683.0,1.0,0.8227395906541559,-0.8227395906541559,dB,fcc,3.9324969628288216 +12,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,24389.0,1.0,1.3369999737064582,1.3369999737064582,dB,fcc,4.018133218985672 +13,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,29791.0,1.0,0.6732240687430934,0.6732240687430934,dB,fcc,3.991813710668003 +14,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,35937.0,1.0,0.9458982943596528,0.9458982943596528,dB,fcc,4.002625569753977 +15,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,42875.0,1.0,0.7545582558925641,0.7545582558925641,dB,fcc,3.9950387084408727 +16,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,50653.0,1.0,0.4142179591544311,0.4142179591544311,dB,fcc,3.981543808725687 +17,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,59319.0,1.0,0.08034516307183585,-0.08034516307183585,dB,fcc,3.961933789573569 +18,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,68921.0,1.0,0.3933781426984402,-0.3933781426984402,dB,fcc,3.9495216576335848 +19,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,79507.0,1.0,0.2361574848487095,-0.2361574848487095,dB,fcc,3.955755644708205 +20,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,91125.0,1.0,0.10414164951465092,0.10414164951465092,dB,fcc,3.9692489122860115 +21,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,103823.0,1.0,0.03521028197156338,0.03521028197156338,dB,fcc,3.966515701140756 +22,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,117649.0,1.0,0.011594147376608405,-0.011594147376608405,dB,fcc,3.964659849552408 +23,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,132651.0,1.0,0.06730760626471005,-0.06730760626471005,dB,fcc,3.9624507442901544 +24,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,148877.0,1.0,0.055802602317863034,0.055802602317863034,dB,fcc,3.967332211265004 +25,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,166375.0,1.0,0.003997083857612139,0.003997083857612139,dB,fcc,3.965278060513492 +26,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,185193.0,1.0,0.053250106921517784,0.053250106921517784,dB,fcc,3.967231001770485 +27,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,205379.0,1.0,0.09266993785970604,0.09266993785970604,dB,fcc,3.968794045202012 +28,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,226981.0,1.0,0.2456144636161922,0.2456144636161922,dB,fcc,3.9748584785261047 +29,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,250047.0,1.0,0.3044593829289166,0.3044593829289166,dB,fcc,3.977191749938524 +30,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,274625.0,1.0,0.13095567949618914,-0.13095567949618914,dB,fcc,3.959927022081661 +31,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,300763.0,1.0,0.5763276218076737,0.5763276218076737,dB,fcc,3.987971650686615 +32,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,328509.0,1.0,0.00455048494033334,-0.00455048494033334,dB,fcc,3.964939139190209 +33,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.96511957135917,0.0016455944063799401,357911.0,1.0,0.11737015699921115,-0.11737015699921115,dB,fcc,3.96046570429306 +0,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,27.0,1.0,1.2548582701743969,-1.2548582701743969,v0,fcc,13.491322942929035 +1,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,343.0,1.0,0.523067233424607,-0.523067233424607,v0,fcc,13.59130587910776 +2,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,729.0,1.0,0.03562772313107974,-0.03562772313107974,v0,fcc,13.657903624913892 +3,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,1331.0,1.0,0.007119798561979836,0.007119798561979836,v0,fcc,13.663744121064566 +4,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,2197.0,1.0,0.004321968207644809,-0.004321968207644809,v0,fcc,13.662180858631373 +5,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,3375.0,1.0,0.01879515529894406,-0.01879515529894406,v0,fcc,13.660203420170689 +6,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,4913.0,1.0,0.011368164480347241,-0.011368164480347241,v0,fcc,13.661218152945109 +7,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,6859.0,1.0,0.00042580105957437984,0.00042580105957437984,v0,fcc,13.662829535491015 +8,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,9261.0,1.0,0.006984482503784775,-0.006984482503784775,v0,fcc,13.661817085390682 +9,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,12167.0,1.0,0.008788419897729645,-0.008788419897729645,v0,fcc,13.661570617549085 +10,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,15625.0,1.0,0.0039000935888945827,-0.0039000935888945827,v0,fcc,13.662238498395956 +11,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,19683.0,1.0,0.007427041514794608,0.007427041514794608,v0,fcc,13.663786098966725 +12,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,24389.0,1.0,0.008923876682404784,-0.008923876682404784,v0,fcc,13.661552110398302 +13,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,29791.0,1.0,0.0038757939753958142,-0.0038757939753958142,v0,fcc,13.662241818396588 +14,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,35937.0,1.0,0.0029857873265473423,-0.0029857873265473423,v0,fcc,13.662363417970102 +15,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,42875.0,1.0,0.001039639340830076,0.001039639340830076,v0,fcc,13.6629134028119 +16,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,50653.0,1.0,0.0011564385018946169,-0.0011564385018946169,v0,fcc,13.662613357717378 +17,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,59319.0,1.0,0.0017197162484733509,-0.0017197162484733509,v0,fcc,13.662536398366745 +18,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,68921.0,1.0,0.00028710647161724355,0.00028710647161724355,v0,fcc,13.662810585966575 +19,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,79507.0,1.0,0.0012635723872344551,0.0012635723872344551,v0,fcc,13.662943998272027 +20,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,91125.0,1.0,0.0016135028487138082,-0.0016135028487138082,v0,fcc,13.662550910060705 +21,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,103823.0,1.0,0.00048042909339129783,-0.00048042909339129783,v0,fcc,13.662705719337227 +22,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,117649.0,1.0,8.586151578362777e-05,8.586151578362777e-05,v0,fcc,13.662783090328386 +23,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,132651.0,1.0,8.508152038226753e-05,8.508152038226753e-05,v0,fcc,13.662782983759401 +24,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,148877.0,1.0,0.001028843678253461,-0.001028843678253461,v0,fcc,13.662630790706398 +25,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,166375.0,1.0,8.821032967853626e-05,8.821032967853626e-05,v0,fcc,13.66278341124146 +26,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,185193.0,1.0,0.0004894022552621692,0.0004894022552621692,v0,fcc,13.662838225176964 +27,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,205379.0,1.0,0.0007951943150764343,-0.0007951943150764343,v0,fcc,13.662662713684671 +28,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,226981.0,1.0,0.0012060840391325733,-0.0012060840391325733,v0,fcc,13.662606574761135 +29,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,250047.0,1.0,0.0007629647185117032,-0.0007629647185117032,v0,fcc,13.66266711714076 +30,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,274625.0,1.0,0.0006345168509770095,0.0006345168509770095,v0,fcc,13.662858051852385 +31,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,300763.0,1.0,0.00115065393566867,-0.00115065393566867,v0,fcc,13.662614148049435 +32,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,328509.0,1.0,0.00027077698693576296,-0.00027077698693576296,v0,fcc,13.662734363625185 +33,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.662771359265802,1.31936950765307e-05,357911.0,1.0,0.000311081015553453,0.000311081015553453,v0,fcc,13.6628138615537 +0,TetraBloechl,allKp_without_spin,VASP,V,PBE,177.416152449958,0.00502448172414692,4.0,1.0,29.862274089270784,29.862274089270784,B,hcp,230.3966501732029 +1,TetraBloechl,allKp_without_spin,VASP,V,PBE,177.416152449958,0.00502448172414692,16.0,1.0,3.5687696277973413,3.5687696277973413,B,hcp,183.7477262133987 +2,TetraBloechl,allKp_without_spin,VASP,V,PBE,177.416152449958,0.00502448172414692,36.0,1.0,0.6613861426227796,-0.6613861426227796,B,hcp,176.2427466028795 +3,TetraBloechl,allKp_without_spin,VASP,V,PBE,177.416152449958,0.00502448172414692,72.0,1.0,1.6709805705128742,-1.6709805705128742,B,hcp,174.4515630135677 +4,TetraBloechl,allKp_without_spin,VASP,V,PBE,177.416152449958,0.00502448172414692,128.0,1.0,0.2260176991300843,-0.2260176991300843,B,hcp,177.01516054430545 +5,TetraBloechl,allKp_without_spin,VASP,V,PBE,177.416152449958,0.00502448172414692,162.0,1.0,0.6127002823121224,0.6127002823121224,B,hcp,178.5031817168862 +6,TetraBloechl,allKp_without_spin,VASP,V,PBE,177.416152449958,0.00502448172414692,243.0,1.0,0.3122058593442492,0.3122058593442492,B,hcp,177.97005607332989 +7,TetraBloechl,allKp_without_spin,VASP,V,PBE,177.416152449958,0.00502448172414692,363.0,1.0,0.10956339317476453,-0.10956339317476453,B,hcp,177.22176929329368 +8,TetraBloechl,allKp_without_spin,VASP,V,PBE,177.416152449958,0.00502448172414692,507.0,1.0,0.3750941334560837,-0.3750941334560837,B,hcp,176.75067487031467 +9,TetraBloechl,allKp_without_spin,VASP,V,PBE,177.416152449958,0.00502448172414692,900.0,1.0,0.18415471757939736,-0.18415471757939736,B,hcp,177.0894322354735 +10,TetraBloechl,allKp_without_spin,VASP,V,PBE,177.416152449958,0.00502448172414692,1156.0,1.0,0.09952342969576744,-0.09952342969576744,B,hcp,177.23958181020555 +11,TetraBloechl,allKp_without_spin,VASP,V,PBE,177.416152449958,0.00502448172414692,1300.0,1.0,0.16622432991612085,0.16622432991612085,B,hcp,177.7110612605309 +12,TetraBloechl,allKp_without_spin,VASP,V,PBE,177.416152449958,0.00502448172414692,1624.0,1.0,0.07635407488082861,0.07635407488082861,B,hcp,177.55161691185032 +13,TetraBloechl,allKp_without_spin,VASP,V,PBE,177.416152449958,0.00502448172414692,2425.0,1.0,0.13536092886979104,-0.13536092886979104,B,hcp,177.17600029803668 +14,TetraBloechl,allKp_without_spin,VASP,V,PBE,177.416152449958,0.00502448172414692,2909.0,1.0,0.04550738710070132,-0.04550738710070132,B,hcp,177.33541499468342 +15,TetraBloechl,allKp_without_spin,VASP,V,PBE,177.416152449958,0.00502448172414692,4062.0,1.0,0.017139750752015546,-0.017139750752015546,B,hcp,177.38574376363425 +16,TetraBloechl,allKp_without_spin,VASP,V,PBE,177.416152449958,0.00502448172414692,4738.0,1.0,0.012130934831245128,-0.012130934831245128,B,hcp,177.39463021212418 +17,TetraBloechl,allKp_without_spin,VASP,V,PBE,177.416152449958,0.00502448172414692,6307.0,1.0,0.10358965777769916,-0.10358965777769916,B,hcp,177.23236766479272 +18,TetraBloechl,allKp_without_spin,VASP,V,PBE,177.416152449958,0.00502448172414692,7207.0,1.0,0.027708237981809613,-0.027708237981809613,B,hcp,177.36699356021902 +19,TetraBloechl,allKp_without_spin,VASP,V,PBE,177.416152449958,0.00502448172414692,9256.0,1.0,0.04011599778309618,-0.04011599778309618,B,hcp,177.34498019017428 +20,TetraBloechl,allKp_without_spin,VASP,V,PBE,177.416152449958,0.00502448172414692,11637.0,1.0,0.0009997173898766726,-0.0009997173898766726,B,hcp,177.41437878982947 +21,TetraBloechl,allKp_without_spin,VASP,V,PBE,177.416152449958,0.00502448172414692,14449.0,1.0,0.042053041986648866,-0.042053041986648866,B,hcp,177.3415435608771 +22,TetraBloechl,allKp_without_spin,VASP,V,PBE,177.416152449958,0.00502448172414692,23287.0,1.0,0.003280177138442107,-0.003280177138442107,B,hcp,177.4103328858854 +23,TetraBloechl,allKp_without_spin,VASP,V,PBE,177.416152449958,0.00502448172414692,27612.0,1.0,0.01936634851421873,-0.01936634851421873,B,hcp,177.381793419554 +24,TetraBloechl,allKp_without_spin,VASP,V,PBE,177.416152449958,0.00502448172414692,43862.0,1.0,0.0001330953069413175,0.0001330953069413175,B,hcp,177.41638858253066 +25,TetraBloechl,allKp_without_spin,VASP,V,PBE,177.416152449958,0.00502448172414692,53955.0,1.0,0.001344397181759968,-0.001344397181759968,B,hcp,177.41376727220447 +26,TetraBloechl,allKp_without_spin,VASP,V,PBE,177.416152449958,0.00502448172414692,69712.0,1.0,0.013510808057007969,-0.013510808057007969,B,hcp,177.39218209413838 +27,TetraBloechl,allKp_without_spin,VASP,V,PBE,177.416152449958,0.00502448172414692,83317.0,1.0,0.00036483212471261295,0.00036483212471261295,B,hcp,177.41679972107656 +0,TetraBloechl,allKp_without_spin,VASP,V,PBE,-17.3655743448666,2.72455293838769e-06,4.0,1.0,24.41892971415844,24.41892971415844,E0,hcp,-21.60606173859951 +1,TetraBloechl,allKp_without_spin,VASP,V,PBE,-17.3655743448666,2.72455293838769e-06,16.0,1.0,0.7431198824991316,0.7431198824991316,E0,hcp,-17.494621380533474 +2,TetraBloechl,allKp_without_spin,VASP,V,PBE,-17.3655743448666,2.72455293838769e-06,36.0,1.0,0.08011891835701092,-0.08011891835701092,E0,hcp,-17.351661234535012 +3,TetraBloechl,allKp_without_spin,VASP,V,PBE,-17.3655743448666,2.72455293838769e-06,72.0,1.0,0.0027862757169529496,0.0027862757169529496,E0,hcp,-17.366058197647682 +4,TetraBloechl,allKp_without_spin,VASP,V,PBE,-17.3655743448666,2.72455293838769e-06,128.0,1.0,0.1009118380647856,0.1009118380647856,E0,hcp,-17.383098265128513 +5,TetraBloechl,allKp_without_spin,VASP,V,PBE,-17.3655743448666,2.72455293838769e-06,162.0,1.0,0.07907114038501137,0.07907114038501137,E0,hcp,-17.379305502535495 +6,TetraBloechl,allKp_without_spin,VASP,V,PBE,-17.3655743448666,2.72455293838769e-06,243.0,1.0,0.03968077512278932,0.03968077512278932,E0,hcp,-17.37246513937117 +7,TetraBloechl,allKp_without_spin,VASP,V,PBE,-17.3655743448666,2.72455293838769e-06,363.0,1.0,0.037061662648044745,0.037061662648044745,E0,hcp,-17.37201031544719 +8,TetraBloechl,allKp_without_spin,VASP,V,PBE,-17.3655743448666,2.72455293838769e-06,507.0,1.0,0.017412218910663173,0.017412218910663173,E0,hcp,-17.368598076686627 +9,TetraBloechl,allKp_without_spin,VASP,V,PBE,-17.3655743448666,2.72455293838769e-06,900.0,1.0,0.006150917993844382,0.006150917993844382,E0,hcp,-17.366642487103714 +10,TetraBloechl,allKp_without_spin,VASP,V,PBE,-17.3655743448666,2.72455293838769e-06,1156.0,1.0,0.006459207585964851,0.006459207585964851,E0,hcp,-17.366696023362035 +11,TetraBloechl,allKp_without_spin,VASP,V,PBE,-17.3655743448666,2.72455293838769e-06,1300.0,1.0,0.004251840319119254,0.004251840319119254,E0,hcp,-17.366312701358243 +12,TetraBloechl,allKp_without_spin,VASP,V,PBE,-17.3655743448666,2.72455293838769e-06,1624.0,1.0,0.004333717660440248,0.004333717660440248,E0,hcp,-17.366326919828822 +13,TetraBloechl,allKp_without_spin,VASP,V,PBE,-17.3655743448666,2.72455293838769e-06,2425.0,1.0,0.0011576335024749294,0.0011576335024749294,E0,hcp,-17.365775374573115 +14,TetraBloechl,allKp_without_spin,VASP,V,PBE,-17.3655743448666,2.72455293838769e-06,2909.0,1.0,0.0008344278834404595,0.0008344278834404595,E0,hcp,-17.365719248061055 +15,TetraBloechl,allKp_without_spin,VASP,V,PBE,-17.3655743448666,2.72455293838769e-06,4062.0,1.0,0.0010706439530371603,-0.0010706439530371603,E0,hcp,-17.365388421394965 +16,TetraBloechl,allKp_without_spin,VASP,V,PBE,-17.3655743448666,2.72455293838769e-06,4738.0,1.0,9.259188188604007e-06,-9.259188188604007e-06,E0,hcp,-17.365572736955393 +17,TetraBloechl,allKp_without_spin,VASP,V,PBE,-17.3655743448666,2.72455293838769e-06,6307.0,1.0,0.0007893896723671637,-0.0007893896723671637,E0,hcp,-17.365437262816176 +18,TetraBloechl,allKp_without_spin,VASP,V,PBE,-17.3655743448666,2.72455293838769e-06,7207.0,1.0,0.0008237343472192739,-0.0008237343472192739,E0,hcp,-17.365431298666135 +19,TetraBloechl,allKp_without_spin,VASP,V,PBE,-17.3655743448666,2.72455293838769e-06,9256.0,1.0,0.0006476047205717089,-0.0006476047205717089,E0,hcp,-17.36546188458739 +20,TetraBloechl,allKp_without_spin,VASP,V,PBE,-17.3655743448666,2.72455293838769e-06,11637.0,1.0,0.0004016970463648511,-0.0004016970463648511,E0,hcp,-17.365504587867374 +21,TetraBloechl,allKp_without_spin,VASP,V,PBE,-17.3655743448666,2.72455293838769e-06,14449.0,1.0,0.0004082922438877392,-0.0004082922438877392,E0,hcp,-17.365503442573445 +22,TetraBloechl,allKp_without_spin,VASP,V,PBE,-17.3655743448666,2.72455293838769e-06,23287.0,1.0,4.982111844274088e-05,-4.982111844274088e-05,E0,hcp,-17.365565693143242 +23,TetraBloechl,allKp_without_spin,VASP,V,PBE,-17.3655743448666,2.72455293838769e-06,27612.0,1.0,9.480498979051156e-05,-9.480498979051156e-05,E0,hcp,-17.365557881435617 +24,TetraBloechl,allKp_without_spin,VASP,V,PBE,-17.3655743448666,2.72455293838769e-06,43862.0,1.0,1.6046939124801232e-05,-1.6046939124801232e-05,E0,hcp,-17.365571558223458 +25,TetraBloechl,allKp_without_spin,VASP,V,PBE,-17.3655743448666,2.72455293838769e-06,53955.0,1.0,5.563780795674828e-05,-5.563780795674828e-05,E0,hcp,-17.365564683041693 +26,TetraBloechl,allKp_without_spin,VASP,V,PBE,-17.3655743448666,2.72455293838769e-06,69712.0,1.0,5.07667781373667e-05,-5.07667781373667e-05,E0,hcp,-17.365565528924 +27,TetraBloechl,allKp_without_spin,VASP,V,PBE,-17.3655743448666,2.72455293838769e-06,83317.0,1.0,2.136340014276695e-05,-2.136340014276695e-05,E0,hcp,-17.365570634989467 +0,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.9420523885276895,0.00299839531552823,4.0,1.0,5.731596965298388,5.731596965298388,dB,hcp,4.167994943599015 +1,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.9420523885276895,0.00299839531552823,16.0,1.0,2.172714290116513,-2.172714290116513,dB,hcp,3.8564028529582686 +2,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.9420523885276895,0.00299839531552823,36.0,1.0,10.17726843699126,-10.17726843699126,dB,hcp,3.540859135020401 +3,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.9420523885276895,0.00299839531552823,72.0,1.0,3.5327188811906685,-3.5327188811906685,dB,hcp,3.802790759491744 +4,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.9420523885276895,0.00299839531552823,128.0,1.0,2.173685241349527,-2.173685241349527,dB,hcp,3.856364577551997 +5,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.9420523885276895,0.00299839531552823,162.0,1.0,1.543287189610526,1.543287189610526,dB,hcp,4.002889578047573 +6,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.9420523885276895,0.00299839531552823,243.0,1.0,2.1009816819546656,-2.1009816819546656,dB,hcp,3.8592305899516655 +7,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.9420523885276895,0.00299839531552823,363.0,1.0,1.1317066511000962,-1.1317066511000962,dB,hcp,3.897439919456872 +8,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.9420523885276895,0.00299839531552823,507.0,1.0,6.076457222746395,6.076457222746395,dB,hcp,4.181589515614827 +9,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.9420523885276895,0.00299839531552823,900.0,1.0,0.4472535229504648,0.4472535229504648,dB,hcp,3.959683356711933 +10,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.9420523885276895,0.00299839531552823,1156.0,1.0,0.8632019300406902,-0.8632019300406902,dB,hcp,3.9080245162267033 +11,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.9420523885276895,0.00299839531552823,1300.0,1.0,3.726345805064257,-3.726345805064257,dB,hcp,3.795157884714353 +12,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.9420523885276895,0.00299839531552823,1624.0,1.0,1.4071826784931718,1.4071826784931718,dB,hcp,3.9975242669161775 +13,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.9420523885276895,0.00299839531552823,2425.0,1.0,0.027803907808281916,0.027803907808281916,dB,hcp,3.9431484331395494 +14,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.9420523885276895,0.00299839531552823,2909.0,1.0,0.5383817678453587,-0.5383817678453587,dB,hcp,3.920829097188944 +15,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.9420523885276895,0.00299839531552823,4062.0,1.0,0.6457849652291356,0.6457849652291356,dB,hcp,3.967509570174257 +16,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.9420523885276895,0.00299839531552823,4738.0,1.0,0.3922050885709584,-0.3922050885709584,dB,hcp,3.9265914584657513 +17,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.9420523885276895,0.00299839531552823,6307.0,1.0,0.5699043517957115,-0.5699043517957115,dB,hcp,3.9195864604154034 +18,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.9420523885276895,0.00299839531552823,7207.0,1.0,0.4980909632865878,0.4980909632865878,dB,hcp,3.961687395242969 +19,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.9420523885276895,0.00299839531552823,9256.0,1.0,0.18924673256135344,-0.18924673256135344,dB,hcp,3.934592183186544 +20,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.9420523885276895,0.00299839531552823,11637.0,1.0,0.20938182370716826,-0.20938182370716826,dB,hcp,3.9337984473450978 +21,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.9420523885276895,0.00299839531552823,14449.0,1.0,0.058590232157563774,-0.058590232157563774,dB,hcp,3.9397427308814783 +22,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.9420523885276895,0.00299839531552823,23287.0,1.0,0.4085682007836977,-0.4085682007836977,dB,hcp,3.925946416009931 +23,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.9420523885276895,0.00299839531552823,27612.0,1.0,0.15491494626047295,-0.15491494626047295,dB,hcp,3.9359455601884417 +24,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.9420523885276895,0.00299839531552823,43862.0,1.0,0.44984298098152736,-0.44984298098152736,dB,hcp,3.9243193425512835 +25,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.9420523885276895,0.00299839531552823,53955.0,1.0,0.3744243299365881,-0.3744243299365881,dB,hcp,3.9272923852861954 +26,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.9420523885276895,0.00299839531552823,69712.0,1.0,0.25670756237419856,-0.25670756237419856,dB,hcp,3.9319328419335857 +27,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.9420523885276895,0.00299839531552823,83317.0,1.0,0.039171124284221086,0.039171124284221086,dB,hcp,3.9435965347681488 +0,TetraBloechl,allKp_without_spin,VASP,V,PBE,27.20561862606861,4.88259597528772e-05,4.0,1.0,20.065687110559086,-20.065687110559086,v0,hcp,21.746624316069692 +1,TetraBloechl,allKp_without_spin,VASP,V,PBE,27.20561862606861,4.88259597528772e-05,16.0,1.0,0.4539073915492594,0.4539073915492594,v0,hcp,27.329106939929037 +2,TetraBloechl,allKp_without_spin,VASP,V,PBE,27.20561862606861,4.88259597528772e-05,36.0,1.0,0.3047253670260717,0.3047253670260717,v0,hcp,27.28852104727861 +3,TetraBloechl,allKp_without_spin,VASP,V,PBE,27.20561862606861,4.88259597528772e-05,72.0,1.0,0.30932670647250426,-0.30932670647250426,v0,hcp,27.12146438199712 +4,TetraBloechl,allKp_without_spin,VASP,V,PBE,27.20561862606861,4.88259597528772e-05,128.0,1.0,0.051638475892395966,-0.051638475892395966,v0,hcp,27.19157005925301 +5,TetraBloechl,allKp_without_spin,VASP,V,PBE,27.20561862606861,4.88259597528772e-05,162.0,1.0,0.08148189831022942,-0.08148189831022942,v0,hcp,27.18345097156505 +6,TetraBloechl,allKp_without_spin,VASP,V,PBE,27.20561862606861,4.88259597528772e-05,243.0,1.0,0.048883647129871866,-0.048883647129871866,v0,hcp,27.192319527459947 +7,TetraBloechl,allKp_without_spin,VASP,V,PBE,27.20561862606861,4.88259597528772e-05,363.0,1.0,0.000643052987956772,-0.000643052987956772,v0,hcp,27.205443679525146 +8,TetraBloechl,allKp_without_spin,VASP,V,PBE,27.20561862606861,4.88259597528772e-05,507.0,1.0,0.07108713780487289,-0.07108713780487289,v0,hcp,27.18627893046523 +9,TetraBloechl,allKp_without_spin,VASP,V,PBE,27.20561862606861,4.88259597528772e-05,900.0,1.0,0.01811231869105424,-0.01811231869105424,v0,hcp,27.200691057721187 +10,TetraBloechl,allKp_without_spin,VASP,V,PBE,27.20561862606861,4.88259597528772e-05,1156.0,1.0,0.0005912773824488372,0.0005912773824488372,v0,hcp,27.2057794867383 +11,TetraBloechl,allKp_without_spin,VASP,V,PBE,27.20561862606861,4.88259597528772e-05,1300.0,1.0,0.00566347631115961,0.00566347631115961,v0,hcp,27.2071594098348 +12,TetraBloechl,allKp_without_spin,VASP,V,PBE,27.20561862606861,4.88259597528772e-05,1624.0,1.0,0.0015689964094144195,0.0015689964094144195,v0,hcp,27.20604548124801 +13,TetraBloechl,allKp_without_spin,VASP,V,PBE,27.20561862606861,4.88259597528772e-05,2425.0,1.0,0.009751736208713757,-0.009751736208713757,v0,hcp,27.202965605906247 +14,TetraBloechl,allKp_without_spin,VASP,V,PBE,27.20561862606861,4.88259597528772e-05,2909.0,1.0,0.008557345703735808,-0.008557345703735808,v0,hcp,27.20329054723193 +15,TetraBloechl,allKp_without_spin,VASP,V,PBE,27.20561862606861,4.88259597528772e-05,4062.0,1.0,0.003957373280458014,-0.003957373280458014,v0,hcp,27.204541998186322 +16,TetraBloechl,allKp_without_spin,VASP,V,PBE,27.20561862606861,4.88259597528772e-05,4738.0,1.0,0.0036222810495600494,-0.0036222810495600494,v0,hcp,27.204633162100702 +17,TetraBloechl,allKp_without_spin,VASP,V,PBE,27.20561862606861,4.88259597528772e-05,6307.0,1.0,0.0006540056129068602,0.0006540056129068602,v0,hcp,27.205796552341447 +18,TetraBloechl,allKp_without_spin,VASP,V,PBE,27.20561862606861,4.88259597528772e-05,7207.0,1.0,0.005277714696600808,-0.005277714696600808,v0,hcp,27.20418279113608 +19,TetraBloechl,allKp_without_spin,VASP,V,PBE,27.20561862606861,4.88259597528772e-05,9256.0,1.0,0.0003378216346651099,-0.0003378216346651099,v0,hcp,27.205526719603053 +20,TetraBloechl,allKp_without_spin,VASP,V,PBE,27.20561862606861,4.88259597528772e-05,11637.0,1.0,0.00027433275953063485,0.00027433275953063485,v0,hcp,27.205693259992927 +21,TetraBloechl,allKp_without_spin,VASP,V,PBE,27.20561862606861,4.88259597528772e-05,14449.0,1.0,0.0008449155873465039,-0.0008449155873465039,v0,hcp,27.2053887615562 +22,TetraBloechl,allKp_without_spin,VASP,V,PBE,27.20561862606861,4.88259597528772e-05,23287.0,1.0,0.0016900556521346538,0.0016900556521346538,v0,hcp,27.206078416163894 +23,TetraBloechl,allKp_without_spin,VASP,V,PBE,27.20561862606861,4.88259597528772e-05,27612.0,1.0,0.00024338838183184482,0.00024338838183184482,v0,hcp,27.20568484138355 +24,TetraBloechl,allKp_without_spin,VASP,V,PBE,27.20561862606861,4.88259597528772e-05,43862.0,1.0,0.001076440200816001,0.001076440200816001,v0,hcp,27.205911478284378 +25,TetraBloechl,allKp_without_spin,VASP,V,PBE,27.20561862606861,4.88259597528772e-05,53955.0,1.0,0.0007240071827459265,0.0007240071827459265,v0,hcp,27.20581559670157 +26,TetraBloechl,allKp_without_spin,VASP,V,PBE,27.20561862606861,4.88259597528772e-05,69712.0,1.0,0.0003614498052859313,0.0003614498052859313,v0,hcp,27.205716960724157 +27,TetraBloechl,allKp_without_spin,VASP,V,PBE,27.20561862606861,4.88259597528772e-05,83317.0,1.0,0.00012091049304726317,-0.00012091049304726317,v0,hcp,27.20558573162099 +0,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,27.0,1.0,1.294044544597983,1.294044544597983,B,fcc,297.02557341114004 +1,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,125.0,1.0,1.6262360700616874,1.6262360700616874,B,fcc,297.99966205353536 +2,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,729.0,1.0,0.6160109890998311,0.6160109890998311,B,fcc,295.0373686107565 +3,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,1331.0,1.0,0.6411048333523328,0.6411048333523328,B,fcc,295.1109515495334 +4,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,2197.0,1.0,0.04696381333399642,-0.04696381333399642,B,fcc,293.093320747574 +5,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,3375.0,1.0,0.08111501599166633,0.08111501599166633,B,fcc,293.4688876221451 +6,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,4913.0,1.0,0.6281574857157874,-0.6281574857157874,B,fcc,291.38908053702414 +7,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,6859.0,1.0,0.3725379538464807,-0.3725379538464807,B,fcc,292.1386363314434 +8,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,9261.0,1.0,0.6226731209260895,0.6226731209260895,B,fcc,295.05690404874525 +9,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,12167.0,1.0,0.6083790847697048,-0.6083790847697048,B,fcc,291.44707694647326 +10,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,15625.0,1.0,0.12259410460692635,-0.12259410460692635,B,fcc,292.87154926304504 +11,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,19683.0,1.0,0.16994665753222205,-0.16994665753222205,B,fcc,292.7326968828449 +12,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,24389.0,1.0,0.0062964077807875505,-0.0062964077807875505,B,fcc,293.21257020106253 +13,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,29791.0,1.0,0.00022836031935506265,0.00022836031935506265,B,fcc,293.23170284597796 +14,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,35937.0,1.0,0.03143990183834965,-0.03143990183834965,B,fcc,293.13884167364915 +15,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,42875.0,1.0,0.09651581846154793,-0.09651581846154793,B,fcc,292.9480188909559 +16,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,50653.0,1.0,0.04880238984551703,-0.04880238984551703,B,fcc,293.08792947067263 +17,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,59319.0,1.0,0.044615449883321584,0.044615449883321584,B,fcc,293.36185956732373 +18,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,68921.0,1.0,0.0029978132541666385,0.0029978132541666385,B,fcc,293.23982374143327 +19,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,79507.0,1.0,0.009246090940621416,0.009246090940621416,B,fcc,293.2581456306519 +20,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,91125.0,1.0,0.061654875478022016,0.061654875478022016,B,fcc,293.4118244510504 +21,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,103823.0,1.0,0.0011443979730196125,-0.0011443979730196125,B,fcc,293.2276774926536 +22,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,117649.0,1.0,0.05468430842709597,0.05468430842709597,B,fcc,293.3913845852654 +23,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,132651.0,1.0,0.03822865391674589,-0.03822865391674589,B,fcc,293.1189349457868 +24,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,148877.0,1.0,0.012137379307688444,0.012137379307688444,B,fcc,293.2666237854041 +25,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,166375.0,1.0,0.0004815868713468737,-0.0004815868713468737,B,fcc,293.2296210604953 +26,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,185193.0,1.0,0.00622917529719172,0.00622917529719172,B,fcc,293.2492990977392 +27,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,205379.0,1.0,0.003081754623439323,0.003081754623439323,B,fcc,293.2400698835777 +28,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,226981.0,1.0,0.015093395179461894,0.015093395179461894,B,fcc,293.2752917412871 +29,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,250047.0,1.0,0.041217067893373725,0.041217067893373725,B,fcc,293.3518944567018 +30,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,274625.0,1.0,0.014386790751745124,-0.014386790751745124,B,fcc,293.18884668748507 +31,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,300763.0,1.0,0.009157179690530008,0.009157179690530008,B,fcc,293.25788491527453 +32,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,328509.0,1.0,0.011949253788507412,-0.011949253788507412,B,fcc,293.19599430230755 +33,TetraBloechl,allKp_without_spin,VASP,W,PBE,293.231033222654,0.004805521789762029,357911.0,1.0,0.0026787427384419643,0.0026787427384419643,B,fcc,293.2388881276633 +0,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,27.0,1.0,2.1616070830610497,-2.1616070830610497,E0,fcc,-12.256468532296086 +1,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,125.0,1.0,0.0189978682558906,-0.0189978682558906,E0,fcc,-12.524878730331135 +2,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,729.0,1.0,0.0288856533858626,0.0288856533858626,E0,fcc,-12.5308772229343 +3,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,1331.0,1.0,0.03786686594921735,0.03786686594921735,E0,fcc,-12.532002322661338 +4,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,2197.0,1.0,0.003602689080330969,-0.003602689080330969,E0,fcc,-12.526807324244926 +5,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,3375.0,1.0,0.008329115342198642,0.008329115342198642,E0,fcc,-12.528302052245646 +6,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,4913.0,1.0,8.076433910355259e-05,8.076433910355259e-05,E0,fcc,-12.52726875998175 +7,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,6859.0,1.0,0.00022334536773833204,0.00022334536773833204,E0,fcc,-12.527286621475982 +8,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,9261.0,1.0,0.005473227178558427,0.005473227178558427,E0,fcc,-12.527944287748845 +9,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,12167.0,1.0,0.002798964254058889,-0.002798964254058889,E0,fcc,-12.526908008932686 +10,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,15625.0,1.0,0.0003331798485157076,0.0003331798485157076,E0,fcc,-12.527300380725467 +11,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,19683.0,1.0,0.00034762059451856706,-0.00034762059451856706,E0,fcc,-12.527215095093132 +12,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,24389.0,1.0,0.0002503445682354808,-0.0002503445682354808,E0,fcc,-12.52722728111254 +13,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,29791.0,1.0,0.00028278258452381187,-0.00028278258452381187,E0,fcc,-12.527223217518339 +14,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,35937.0,1.0,0.0002238215747564775,-0.0002238215747564775,E0,fcc,-12.527230603716534 +15,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,42875.0,1.0,0.00038516792968661405,-0.00038516792968661405,E0,fcc,-12.52721039144134 +16,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,50653.0,1.0,0.00030347988698256183,-0.00030347988698256183,E0,fcc,-12.527220624713726 +17,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,59319.0,1.0,1.3996845749205994e-05,1.3996845749205994e-05,E0,fcc,-12.527260395845168 +18,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,68921.0,1.0,0.0003013898320649208,-0.0003013898320649208,E0,fcc,-12.527220886540315 +19,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,79507.0,1.0,2.871489823026941e-05,-2.871489823026941e-05,E0,fcc,-12.527255045234527 +20,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,91125.0,1.0,2.3195317257808983e-05,2.3195317257808983e-05,E0,fcc,-12.527261548161485 +21,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,103823.0,1.0,0.0001822827374911913,-0.0001822827374911913,E0,fcc,-12.527235807394113 +22,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,117649.0,1.0,0.00014693977517723817,0.00014693977517723817,E0,fcc,-12.527277049949785 +23,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,132651.0,1.0,0.00018010621249340525,-0.00018010621249340525,E0,fcc,-12.527236080053026 +24,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,148877.0,1.0,7.635678201404002e-08,-7.635678201404002e-08,E0,fcc,-12.527258632858686 +25,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,166375.0,1.0,1.5871126021222376e-05,-1.5871126021222376e-05,E0,fcc,-12.527256654207092 +26,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,185193.0,1.0,3.989678642978907e-05,-3.989678642978907e-05,E0,fcc,-12.527253644450473 +27,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,205379.0,1.0,8.842429749020756e-07,8.842429749020756e-07,E0,fcc,-12.527258753195506 +28,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,226981.0,1.0,4.950121045182316e-07,4.950121045182316e-07,E0,fcc,-12.527258704435544 +29,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,250047.0,1.0,4.643973841711865e-05,4.643973841711865e-05,E0,fcc,-12.527264460050244 +30,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,274625.0,1.0,3.072081362477749e-05,-3.072081362477749e-05,E0,fcc,-12.527254793948321 +31,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,300763.0,1.0,3.070753530895753e-05,3.070753530895753e-05,E0,fcc,-12.527262489236472 +32,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,328509.0,1.0,2.7800293013400647e-05,-2.7800293013400647e-05,E0,fcc,-12.527255159809489 +33,TetraBloechl,allKp_without_spin,VASP,W,PBE,-12.5272586424241,4.4973265086332e-07,357911.0,1.0,5.852652035212788e-06,5.852652035212788e-06,E0,fcc,-12.527259375600956 +0,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,27.0,1.0,4.468176619800225,4.468176619800225,dB,fcc,4.2813015876340845 +1,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,125.0,1.0,1.5630966332709753,1.5630966332709753,dB,fcc,4.16224596743506 +2,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,729.0,1.0,15.807963279863351,-15.807963279863351,dB,fcc,3.450347389405384 +3,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,1331.0,1.0,1.947725335905352,-1.947725335905352,dB,fcc,4.018365905995504 +4,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,2197.0,1.0,6.38781942192352,-6.38781942192352,dB,fcc,3.836402532317635 +5,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,3375.0,1.0,14.150055053223062,14.150055053223062,dB,fcc,4.67808310378086 +6,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,4913.0,1.0,4.047001703033033,-4.047001703033033,dB,fcc,3.932333627704901 +7,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,6859.0,1.0,2.9459150775949134,2.9459150775949134,dB,fcc,4.218916457843252 +8,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,9261.0,1.0,3.5324600964673296,3.5324600964673296,dB,fcc,4.242954171544875 +9,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,12167.0,1.0,2.331327690011336,-2.331327690011336,dB,fcc,4.002645162886996 +10,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,15625.0,1.0,3.523867919269378,3.523867919269378,dB,fcc,4.242602048026795 +11,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,19683.0,1.0,2.011578668152929,-2.011578668152929,dB,fcc,4.015749076817732 +12,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,24389.0,1.0,0.0759666872976276,-0.0759666872976276,dB,fcc,4.095074081951484 +13,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,29791.0,1.0,0.8633832012118309,-0.8633832012118309,dB,fcc,4.062804278072173 +14,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,35937.0,1.0,1.6225269150115438,-1.6225269150115438,dB,fcc,4.031693146507568 +15,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,42875.0,1.0,0.4818724454265448,0.4818724454265448,dB,fcc,4.1179353746614 +16,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,50653.0,1.0,0.17867425944964108,-0.17867425944964108,dB,fcc,4.090864933233241 +17,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,59319.0,1.0,0.33477289451205866,-0.33477289451205866,dB,fcc,4.084467718734586 +18,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,68921.0,1.0,0.245954332018834,-0.245954332018834,dB,fcc,4.0881076698174645 +19,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,79507.0,1.0,0.6050909740009549,-0.6050909740009549,dB,fcc,4.07338957742564 +20,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,91125.0,1.0,0.5833674333757217,-0.5833674333757217,dB,fcc,4.074279848817151 +21,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,103823.0,1.0,0.11276134957367932,0.11276134957367932,dB,fcc,4.102808510463899 +22,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,117649.0,1.0,1.0757117334921802,-1.0757117334921802,dB,fcc,4.054102657044937 +23,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,132651.0,1.0,0.08567041295504657,-0.08567041295504657,dB,fcc,4.09467640509517 +24,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,148877.0,1.0,0.028738389037562307,0.028738389037562307,dB,fcc,4.099365092133261 +25,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,166375.0,1.0,0.5195724266472964,-0.5195724266472964,dB,fcc,4.076894287705881 +26,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,185193.0,1.0,0.04136927366440634,-0.04136927366440634,dB,fcc,4.096491948776661 +27,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,205379.0,1.0,0.6086845315985223,-0.6086845315985223,dB,fcc,4.073242306703153 +28,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,226981.0,1.0,0.3130939974934492,0.3130939974934492,dB,fcc,4.111018517677056 +29,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,250047.0,1.0,0.3266709267798005,0.3266709267798005,dB,fcc,4.111574925674109 +30,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,274625.0,1.0,0.2444282429873135,-0.2444282429873135,dB,fcc,4.088170211804938 +31,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,300763.0,1.0,0.4194979944962772,-0.4194979944962772,dB,fcc,4.080995525413982 +32,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,328509.0,1.0,0.4155901618866621,-0.4155901618866621,dB,fcc,4.081155675715223 +33,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.0981873391122585,0.0023780076707303,357911.0,1.0,0.2526094838133419,0.2526094838133419,dB,fcc,4.108539748995294 +0,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,27.0,1.0,2.6635243779026148,2.6635243779026148,v0,fcc,16.71081211604499 +1,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,125.0,1.0,0.4487341611471755,0.4487341611471755,v0,fcc,16.350304882215593 +2,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,729.0,1.0,0.06609560181633631,-0.06609560181633631,v0,fcc,16.266504686452166 +3,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,1331.0,1.0,0.04084126518159742,-0.04084126518159742,v0,fcc,16.270615401306113 +4,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,2197.0,1.0,0.06346838531111773,0.06346838531111773,v0,fcc,16.287594157703154 +5,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,3375.0,1.0,0.07327476713063041,-0.07327476713063041,v0,fcc,16.265336114815415 +6,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,4913.0,1.0,0.015019234529816046,0.015019234529816046,v0,fcc,16.279707961892186 +7,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,6859.0,1.0,0.03917402931523059,-0.03917402931523059,v0,fcc,16.27088678167694 +8,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,9261.0,1.0,0.0007668422224419517,0.0007668422224419517,v0,fcc,16.277388062478096 +9,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,12167.0,1.0,0.004629100541005898,-0.004629100541005898,v0,fcc,16.276509750670126 +10,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,15625.0,1.0,0.01768724446393966,-0.01768724446393966,v0,fcc,16.274384242209326 +11,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,19683.0,1.0,0.0012406941452496225,0.0012406941452496225,v0,fcc,16.277465192602943 +12,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,24389.0,1.0,0.006454133248909084,-0.006454133248909084,v0,fcc,16.276212685292016 +13,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,29791.0,1.0,0.003396692983137336,0.003396692983137336,v0,fcc,16.277816130209274 +14,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,35937.0,1.0,0.003915066409590937,0.003915066409590937,v0,fcc,16.277900507216472 +15,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,42875.0,1.0,0.002648319251513821,-0.002648319251513821,v0,fcc,16.276832167654856 +16,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,50653.0,1.0,0.0018843485941487555,0.0018843485941487555,v0,fcc,16.27756996193196 +17,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,59319.0,1.0,0.000997157418039382,0.000997157418039382,v0,fcc,16.277425551488765 +18,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,68921.0,1.0,0.00273929421072078,0.00273929421072078,v0,fcc,16.277709123680538 +19,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,79507.0,1.0,0.0005382735272237127,-0.0005382735272237127,v0,fcc,16.277175625351912 +20,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,91125.0,1.0,0.003181528131691345,0.003181528131691345,v0,fcc,16.27778110726 +21,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,103823.0,1.0,9.977822581551426e-05,-9.977822581551426e-05,v0,fcc,16.277247000386428 +22,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,117649.0,1.0,0.003015337014554596,0.003015337014554596,v0,fcc,16.27775405589438 +23,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,132651.0,1.0,0.0006009523541614167,0.0006009523541614167,v0,fcc,16.277361060147545 +24,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,148877.0,1.0,0.00010413127599482874,-0.00010413127599482874,v0,fcc,16.27724629182899 +25,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,166375.0,1.0,0.0014794341958534864,0.0014794341958534864,v0,fcc,16.277504052949446 +26,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,185193.0,1.0,0.0003329582023940809,0.0003329582023940809,v0,fcc,16.27731743803399 +27,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,205379.0,1.0,0.0011125454675915837,0.0011125454675915837,v0,fcc,16.277444333505347 +28,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,226981.0,1.0,0.000206323952501906,-0.000206323952501906,v0,fcc,16.277229657658022 +29,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,250047.0,1.0,7.589431030444058e-05,-7.589431030444058e-05,v0,fcc,16.277250888034228 +30,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,274625.0,1.0,0.000647231723608953,0.000647231723608953,v0,fcc,16.277368593162336 +31,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,300763.0,1.0,0.0006950381919774326,0.0006950381919774326,v0,fcc,16.27737637474704 +32,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,328509.0,1.0,0.0012794769549021574,0.0012794769549021574,v0,fcc,16.277471505382966 +33,TetraBloechl,allKp_without_spin,VASP,W,PBE,16.2772632415509,2.4466074371142002e-05,357911.0,1.0,0.0006687982786139619,-0.0006687982786139619,v0,fcc,16.277154379494537 +0,TetraBloechl,allKp_without_spin,VASP,W,PBE,291.273700042538,0.0266502997688522,4.0,1.0,3.8212823259651567,-3.8212823259651567,B,hcp,280.1433096226277 +1,TetraBloechl,allKp_without_spin,VASP,W,PBE,291.273700042538,0.0266502997688522,16.0,1.0,0.7757469816105499,-0.7757469816105499,B,hcp,289.01415310623264 +2,TetraBloechl,allKp_without_spin,VASP,W,PBE,291.273700042538,0.0266502997688522,36.0,1.0,0.16730361616300338,0.16730361616300338,B,hcp,291.76101147564094 +3,TetraBloechl,allKp_without_spin,VASP,W,PBE,291.273700042538,0.0266502997688522,72.0,1.0,0.8717548557523713,0.8717548557523713,B,hcp,293.8128926661884 +4,TetraBloechl,allKp_without_spin,VASP,W,PBE,291.273700042538,0.0266502997688522,128.0,1.0,2.6952278643253917,-2.6952278643253917,B,hcp,283.42321011753995 +5,TetraBloechl,allKp_without_spin,VASP,W,PBE,291.273700042538,0.0266502997688522,162.0,1.0,0.5432146633581943,0.5432146633581943,B,hcp,292.8559414916751 +6,TetraBloechl,allKp_without_spin,VASP,W,PBE,291.273700042538,0.0266502997688522,243.0,1.0,0.049096696988062315,0.049096696988062315,B,hcp,291.41670580845386 +7,TetraBloechl,allKp_without_spin,VASP,W,PBE,291.273700042538,0.0266502997688522,363.0,1.0,0.2584050656064113,-0.2584050656064113,B,hcp,290.52103404684885 +8,TetraBloechl,allKp_without_spin,VASP,W,PBE,291.273700042538,0.0266502997688522,507.0,1.0,0.12293921753687558,0.12293921753687558,B,hcp,291.631789650261 +9,TetraBloechl,allKp_without_spin,VASP,W,PBE,291.273700042538,0.0266502997688522,900.0,1.0,0.3006508004928694,-0.3006508004928694,B,hcp,290.3979833317349 +10,TetraBloechl,allKp_without_spin,VASP,W,PBE,291.273700042538,0.0266502997688522,1156.0,1.0,0.28080644374990377,-0.28080644374990377,B,hcp,290.4557847238697 +11,TetraBloechl,allKp_without_spin,VASP,W,PBE,291.273700042538,0.0266502997688522,1300.0,1.0,0.3385855012414707,-0.3385855012414707,B,hcp,290.28748952526433 +12,TetraBloechl,allKp_without_spin,VASP,W,PBE,291.273700042538,0.0266502997688522,1624.0,1.0,0.15166908708569662,-0.15166908708569662,B,hcp,290.83192788076275 +13,TetraBloechl,allKp_without_spin,VASP,W,PBE,291.273700042538,0.0266502997688522,2425.0,1.0,0.019962898507772144,-0.019962898507772144,B,hcp,291.21555336941867 +14,TetraBloechl,allKp_without_spin,VASP,W,PBE,291.273700042538,0.0266502997688522,2909.0,1.0,0.040810691386822,0.040810691386822,B,hcp,291.39257085335333 +15,TetraBloechl,allKp_without_spin,VASP,W,PBE,291.273700042538,0.0266502997688522,4062.0,1.0,0.08256489575676464,0.08256489575676464,B,hcp,291.51418986934493 +16,TetraBloechl,allKp_without_spin,VASP,W,PBE,291.273700042538,0.0266502997688522,4738.0,1.0,0.01616981953343066,-0.01616981953343066,B,hcp,291.2266016108928 +17,TetraBloechl,allKp_without_spin,VASP,W,PBE,291.273700042538,0.0266502997688522,6307.0,1.0,0.036502585023697715,-0.036502585023697715,B,hcp,291.1673776125283 +18,TetraBloechl,allKp_without_spin,VASP,W,PBE,291.273700042538,0.0266502997688522,7207.0,1.0,0.013820450436573057,-0.013820450436573057,B,hcp,291.23344470518884 +19,TetraBloechl,allKp_without_spin,VASP,W,PBE,291.273700042538,0.0266502997688522,9256.0,1.0,0.067254040426382,-0.067254040426382,B,hcp,291.07780671056 +20,TetraBloechl,allKp_without_spin,VASP,W,PBE,291.273700042538,0.0266502997688522,11637.0,1.0,0.01928394080653981,0.01928394080653981,B,hcp,291.32986909043916 +21,TetraBloechl,allKp_without_spin,VASP,W,PBE,291.273700042538,0.0266502997688522,14449.0,1.0,0.0031897006491558608,-0.0031897006491558608,B,hcp,291.26440928343686 +22,TetraBloechl,allKp_without_spin,VASP,W,PBE,291.273700042538,0.0266502997688522,17650.0,1.0,0.019271109419943016,0.019271109419943016,B,hcp,291.32983171598477 +23,TetraBloechl,allKp_without_spin,VASP,W,PBE,291.273700042538,0.0266502997688522,23287.0,1.0,0.00710339116519902,-0.00710339116519902,B,hcp,291.2530097322626 +24,TetraBloechl,allKp_without_spin,VASP,W,PBE,291.273700042538,0.0266502997688522,27612.0,1.0,0.012765894916456536,0.012765894916456536,B,hcp,291.3108837370047 +25,TetraBloechl,allKp_without_spin,VASP,W,PBE,291.273700042538,0.0266502997688522,35113.0,1.0,0.06973209857840601,-0.06973209857840601,B,hcp,291.07058877889136 +26,TetraBloechl,allKp_without_spin,VASP,W,PBE,291.273700042538,0.0266502997688522,43862.0,1.0,0.0170068019411416,-0.0170068019411416,B,hcp,291.2241637012652 +27,TetraBloechl,allKp_without_spin,VASP,W,PBE,291.273700042538,0.0266502997688522,53955.0,1.0,0.011559825740457443,0.011559825740457443,B,hcp,291.3073707746907 +28,TetraBloechl,allKp_without_spin,VASP,W,PBE,291.273700042538,0.0266502997688522,69712.0,1.0,0.02235600024171148,0.02235600024171148,B,hcp,291.33881719162355 +29,TetraBloechl,allKp_without_spin,VASP,W,PBE,291.273700042538,0.0266502997688522,83317.0,1.0,0.01608430945403319,-0.01608430945403319,B,hcp,291.22685067926494 +0,TetraBloechl,allKp_without_spin,VASP,W,PBE,-25.0230004727287,9.058641476591479e-06,4.0,1.0,9.290416674817298,9.290416674817298,E0,hcp,-27.347741481186695 +1,TetraBloechl,allKp_without_spin,VASP,W,PBE,-25.0230004727287,9.058641476591479e-06,16.0,1.0,0.5011113852486694,-0.5011113852486694,E0,hcp,-24.897607368429032 +2,TetraBloechl,allKp_without_spin,VASP,W,PBE,-25.0230004727287,9.058641476591479e-06,36.0,1.0,0.0016168513820449307,-0.0016168513820449307,E0,hcp,-25.02259588799973 +3,TetraBloechl,allKp_without_spin,VASP,W,PBE,-25.0230004727287,9.058641476591479e-06,72.0,1.0,0.013037919663472612,0.013037919663472612,E0,hcp,-25.026262951427725 +4,TetraBloechl,allKp_without_spin,VASP,W,PBE,-25.0230004727287,9.058641476591479e-06,128.0,1.0,0.0613734028394465,-0.0613734028394465,E0,hcp,-25.007643005846056 +5,TetraBloechl,allKp_without_spin,VASP,W,PBE,-25.0230004727287,9.058641476591479e-06,162.0,1.0,0.0052366206413875715,-0.0052366206413875715,E0,hcp,-25.02169011312085 +6,TetraBloechl,allKp_without_spin,VASP,W,PBE,-25.0230004727287,9.058641476591479e-06,243.0,1.0,0.03701257517406743,-0.03701257517406743,E0,hcp,-25.013738815867924 +7,TetraBloechl,allKp_without_spin,VASP,W,PBE,-25.0230004727287,9.058641476591479e-06,363.0,1.0,0.021404012388233997,-0.021404012388233997,E0,hcp,-25.01764454660761 +8,TetraBloechl,allKp_without_spin,VASP,W,PBE,-25.0230004727287,9.058641476591479e-06,507.0,1.0,0.003354080545023787,-0.003354080545023787,E0,hcp,-25.022161181138067 +9,TetraBloechl,allKp_without_spin,VASP,W,PBE,-25.0230004727287,9.058641476591479e-06,900.0,1.0,0.018252681630574783,-0.018252681630574783,E0,hcp,-25.018433104118 +10,TetraBloechl,allKp_without_spin,VASP,W,PBE,-25.0230004727287,9.058641476591479e-06,1156.0,1.0,0.014274719220864781,-0.014274719220864781,E0,hcp,-25.019428509670586 +11,TetraBloechl,allKp_without_spin,VASP,W,PBE,-25.0230004727287,9.058641476591479e-06,1300.0,1.0,0.012336913866326495,-0.012336913866326495,E0,hcp,-25.01991340671361 +12,TetraBloechl,allKp_without_spin,VASP,W,PBE,-25.0230004727287,9.058641476591479e-06,1624.0,1.0,0.005917114019929553,-0.005917114019929553,E0,hcp,-25.02151983325952 +13,TetraBloechl,allKp_without_spin,VASP,W,PBE,-25.0230004727287,9.058641476591479e-06,2425.0,1.0,0.0007116381402372924,-0.0007116381402372924,E0,hcp,-25.0228223995135 +14,TetraBloechl,allKp_without_spin,VASP,W,PBE,-25.0230004727287,9.058641476591479e-06,2909.0,1.0,0.00040014552130805084,-0.00040014552130805084,E0,hcp,-25.022900344313012 +15,TetraBloechl,allKp_without_spin,VASP,W,PBE,-25.0230004727287,9.058641476591479e-06,4062.0,1.0,0.0010688819318126722,0.0010688819318126722,E0,hcp,-25.023267939059554 +16,TetraBloechl,allKp_without_spin,VASP,W,PBE,-25.0230004727287,9.058641476591479e-06,4738.0,1.0,0.0004646222000345238,0.0004646222000345238,E0,hcp,-25.02311673514401 +17,TetraBloechl,allKp_without_spin,VASP,W,PBE,-25.0230004727287,9.058641476591479e-06,6307.0,1.0,2.0103214244859437e-05,-2.0103214244859437e-05,E0,hcp,-25.02299544230131 +18,TetraBloechl,allKp_without_spin,VASP,W,PBE,-25.0230004727287,9.058641476591479e-06,7207.0,1.0,0.00016390663990995162,-0.00016390663990995162,E0,hcp,-25.02295945836942 +19,TetraBloechl,allKp_without_spin,VASP,W,PBE,-25.0230004727287,9.058641476591479e-06,9256.0,1.0,0.0010917396386498062,-0.0010917396386498062,E0,hcp,-25.022727286713764 +20,TetraBloechl,allKp_without_spin,VASP,W,PBE,-25.0230004727287,9.058641476591479e-06,11637.0,1.0,0.0003878261987579334,-0.0003878261987579334,E0,hcp,-25.022903426977148 +21,TetraBloechl,allKp_without_spin,VASP,W,PBE,-25.0230004727287,9.058641476591479e-06,14449.0,1.0,0.00041923890115028894,-0.00041923890115028894,E0,hcp,-25.022895566576487 +22,TetraBloechl,allKp_without_spin,VASP,W,PBE,-25.0230004727287,9.058641476591479e-06,17650.0,1.0,0.000249114388895439,0.000249114388895439,E0,hcp,-25.023062808623408 +23,TetraBloechl,allKp_without_spin,VASP,W,PBE,-25.0230004727287,9.058641476591479e-06,23287.0,1.0,0.00011650119856748623,0.00011650119856748623,E0,hcp,-25.023029624824172 +24,TetraBloechl,allKp_without_spin,VASP,W,PBE,-25.0230004727287,9.058641476591479e-06,27612.0,1.0,4.5723249080991525e-05,-4.5723249080991525e-05,E0,hcp,-25.02298903139987 +25,TetraBloechl,allKp_without_spin,VASP,W,PBE,-25.0230004727287,9.058641476591479e-06,35113.0,1.0,0.0002775804170073999,-0.0002775804170073999,E0,hcp,-25.02293101377964 +26,TetraBloechl,allKp_without_spin,VASP,W,PBE,-25.0230004727287,9.058641476591479e-06,43862.0,1.0,5.802064295605584e-05,-5.802064295605584e-05,E0,hcp,-25.022985954222932 +27,TetraBloechl,allKp_without_spin,VASP,W,PBE,-25.0230004727287,9.058641476591479e-06,53955.0,1.0,4.596042086169498e-05,4.596042086169498e-05,E0,hcp,-25.023011973405033 +28,TetraBloechl,allKp_without_spin,VASP,W,PBE,-25.0230004727287,9.058641476591479e-06,69712.0,1.0,3.199267586865446e-05,3.199267586865446e-05,E0,hcp,-25.02300847825613 +29,TetraBloechl,allKp_without_spin,VASP,W,PBE,-25.0230004727287,9.058641476591479e-06,83317.0,1.0,6.835348756189971e-05,-6.835348756189971e-05,E0,hcp,-25.02298336863518 +0,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.1508982409643,0.0027365522961453398,4.0,1.0,4.117693864460913,-4.117693864460913,dB,hcp,3.979976958776097 +1,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.1508982409643,0.0027365522961453398,16.0,1.0,35.073479509706274,35.073479509706274,dB,hcp,5.606762684977672 +2,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.1508982409643,0.0027365522961453398,36.0,1.0,0.7149751200706947,0.7149751200706947,dB,hcp,4.180576130646648 +3,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.1508982409643,0.0027365522961453398,72.0,1.0,0.8064724193965913,0.8064724193965913,dB,hcp,4.184374090434895 +4,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.1508982409643,0.0027365522961453398,128.0,1.0,8.92201843211305,-8.92201843211305,dB,hcp,3.7805543348072086 +5,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.1508982409643,0.0027365522961453398,162.0,1.0,6.518983793672731,6.518983793672731,dB,hcp,4.421494624584609 +6,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.1508982409643,0.0027365522961453398,243.0,1.0,1.553847054801496,1.553847054801496,dB,hcp,4.215396851029331 +7,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.1508982409643,0.0027365522961453398,363.0,1.0,1.7863821389850365,1.7863821389850365,dB,hcp,4.225049145748329 +8,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.1508982409643,0.0027365522961453398,507.0,1.0,1.144612480015487,-1.144612480015487,dB,hcp,4.103386541665479 +9,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.1508982409643,0.0027365522961453398,900.0,1.0,1.5070437213570569,-1.5070437213570569,dB,hcp,4.088342389643927 +10,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.1508982409643,0.0027365522961453398,1156.0,1.0,0.401129887997004,-0.401129887997004,dB,hcp,4.134247747499449 +11,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.1508982409643,0.0027365522961453398,1300.0,1.0,1.2492686331195813,-1.2492686331195813,dB,hcp,4.09904237124722 +12,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.1508982409643,0.0027365522961453398,1624.0,1.0,3.413218359493209,-3.413218359493209,dB,hcp,4.009219020119826 +13,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.1508982409643,0.0027365522961453398,2425.0,1.0,0.7376128711525918,-0.7376128711525918,dB,hcp,4.120280681270501 +14,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.1508982409643,0.0027365522961453398,2909.0,1.0,0.436389196418688,0.436389196418688,dB,hcp,4.169012312442201 +15,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.1508982409643,0.0027365522961453398,4062.0,1.0,1.0135390686792962,1.0135390686792962,dB,hcp,4.192969216337595 +16,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.1508982409643,0.0027365522961453398,4738.0,1.0,0.1736574670369926,0.1736574670369926,dB,hcp,4.1581065857088415 +17,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.1508982409643,0.0027365522961453398,6307.0,1.0,0.159783994035185,0.159783994035185,dB,hcp,4.157530711962049 +18,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.1508982409643,0.0027365522961453398,7207.0,1.0,0.13871213741160046,0.13871213741160046,dB,hcp,4.156656040636122 +19,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.1508982409643,0.0027365522961453398,9256.0,1.0,0.3915503059239885,0.3915503059239885,dB,hcp,4.167151095725388 +20,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.1508982409643,0.0027365522961453398,11637.0,1.0,0.6503365463281983,-0.6503365463281983,dB,hcp,4.1239034327024156 +21,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.1508982409643,0.0027365522961453398,14449.0,1.0,1.0566877160378174,-1.0566877160378174,dB,hcp,4.1070362091468 +22,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.1508982409643,0.0027365522961453398,17650.0,1.0,0.25993026572827577,-0.25993026572827577,dB,hcp,4.140108800136451 +23,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.1508982409643,0.0027365522961453398,23287.0,1.0,0.1545494389148557,0.1545494389148557,dB,hcp,4.157313430905637 +24,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.1508982409643,0.0027365522961453398,27612.0,1.0,0.05298937543982103,0.05298937543982103,dB,hcp,4.153097776017328 +25,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.1508982409643,0.0027365522961453398,35113.0,1.0,0.20418575370005226,-0.20418575370005226,dB,hcp,4.142422698105665 +26,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.1508982409643,0.0027365522961453398,43862.0,1.0,0.6078914921874172,-0.6078914921874172,dB,hcp,4.125665283708121 +27,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.1508982409643,0.0027365522961453398,53955.0,1.0,0.031127835518773926,-0.031127835518773926,dB,hcp,4.149606156187301 +28,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.1508982409643,0.0027365522961453398,69712.0,1.0,0.1816016332748984,-0.1816016332748984,dB,hcp,4.14336014196313 +29,TetraBloechl,allKp_without_spin,VASP,W,PBE,4.1508982409643,0.0027365522961453398,83317.0,1.0,0.019498451093554064,0.019498451093554064,dB,hcp,4.1517076018277566 +0,TetraBloechl,allKp_without_spin,VASP,W,PBE,32.7053075264386,0.000137711989794494,4.0,1.0,8.9588747306741,-8.9588747306741,v0,hcp,29.77527999486324 +1,TetraBloechl,allKp_without_spin,VASP,W,PBE,32.7053075264386,0.000137711989794494,16.0,1.0,0.32016444436065433,0.32016444436065433,v0,hcp,32.810018292557075 +2,TetraBloechl,allKp_without_spin,VASP,W,PBE,32.7053075264386,0.000137711989794494,36.0,1.0,0.0903785332726129,-0.0903785332726129,v0,hcp,32.67574894919391 +3,TetraBloechl,allKp_without_spin,VASP,W,PBE,32.7053075264386,0.000137711989794494,72.0,1.0,0.1795490721884504,0.1795490721884504,v0,hcp,32.7640296026587 +4,TetraBloechl,allKp_without_spin,VASP,W,PBE,32.7053075264386,0.000137711989794494,128.0,1.0,0.07103308494227567,0.07103308494227567,v0,hcp,32.72853911531449 +5,TetraBloechl,allKp_without_spin,VASP,W,PBE,32.7053075264386,0.000137711989794494,162.0,1.0,0.04265493006531956,-0.04265493006531956,v0,hcp,32.69135710038555 +6,TetraBloechl,allKp_without_spin,VASP,W,PBE,32.7053075264386,0.000137711989794494,243.0,1.0,0.01748259846101737,0.01748259846101737,v0,hcp,32.71102526402889 +7,TetraBloechl,allKp_without_spin,VASP,W,PBE,32.7053075264386,0.000137711989794494,363.0,1.0,0.07378105504122942,-0.07378105504122942,v0,hcp,32.681177205491124 +8,TetraBloechl,allKp_without_spin,VASP,W,PBE,32.7053075264386,0.000137711989794494,507.0,1.0,0.02715600007034635,0.02715600007034635,v0,hcp,32.71418897977349 +9,TetraBloechl,allKp_without_spin,VASP,W,PBE,32.7053075264386,0.000137711989794494,900.0,1.0,0.06778345198029709,0.06778345198029709,v0,hcp,32.7274763128608 +10,TetraBloechl,allKp_without_spin,VASP,W,PBE,32.7053075264386,0.000137711989794494,1156.0,1.0,0.010410129460596572,0.010410129460596572,v0,hcp,32.70871219129259 +11,TetraBloechl,allKp_without_spin,VASP,W,PBE,32.7053075264386,0.000137711989794494,1300.0,1.0,0.03001680039724158,0.03001680039724158,v0,hcp,32.71512461331812 +12,TetraBloechl,allKp_without_spin,VASP,W,PBE,32.7053075264386,0.000137711989794494,1624.0,1.0,0.03892448435117005,0.03892448435117005,v0,hcp,32.71803789874873 +13,TetraBloechl,allKp_without_spin,VASP,W,PBE,32.7053075264386,0.000137711989794494,2425.0,1.0,0.025638284017219088,0.025638284017219088,v0,hcp,32.713692606070936 +14,TetraBloechl,allKp_without_spin,VASP,W,PBE,32.7053075264386,0.000137711989794494,2909.0,1.0,0.003274635923498724,0.003274635923498724,v0,hcp,32.706378506187754 +15,TetraBloechl,allKp_without_spin,VASP,W,PBE,32.7053075264386,0.000137711989794494,4062.0,1.0,0.004705226244144361,0.004705226244144361,v0,hcp,32.706846385151565 +16,TetraBloechl,allKp_without_spin,VASP,W,PBE,32.7053075264386,0.000137711989794494,4738.0,1.0,0.005769634155378877,0.005769634155378877,v0,hcp,32.70719450303227 +17,TetraBloechl,allKp_without_spin,VASP,W,PBE,32.7053075264386,0.000137711989794494,6307.0,1.0,0.0022023077625653287,0.0022023077625653287,v0,hcp,32.70602779796503 +18,TetraBloechl,allKp_without_spin,VASP,W,PBE,32.7053075264386,0.000137711989794494,7207.0,1.0,0.0036313130614629564,0.0036313130614629564,v0,hcp,32.7064951585426 +19,TetraBloechl,allKp_without_spin,VASP,W,PBE,32.7053075264386,0.000137711989794494,9256.0,1.0,0.0009876001617734943,0.0009876001617734943,v0,hcp,32.70563052410864 +20,TetraBloechl,allKp_without_spin,VASP,W,PBE,32.7053075264386,0.000137711989794494,11637.0,1.0,0.007723786682146462,0.007723786682146462,v0,hcp,32.707833614625685 +21,TetraBloechl,allKp_without_spin,VASP,W,PBE,32.7053075264386,0.000137711989794494,14449.0,1.0,0.0073225015391288565,0.0073225015391288565,v0,hcp,32.7077023730856 +22,TetraBloechl,allKp_without_spin,VASP,W,PBE,32.7053075264386,0.000137711989794494,17650.0,1.0,0.0052911205416081965,0.0052911205416081965,v0,hcp,32.70703800368333 +23,TetraBloechl,allKp_without_spin,VASP,W,PBE,32.7053075264386,0.000137711989794494,23287.0,1.0,0.001443347037514531,0.001443347037514531,v0,hcp,32.705779577525895 +24,TetraBloechl,allKp_without_spin,VASP,W,PBE,32.7053075264386,0.000137711989794494,27612.0,1.0,0.0005986407649506225,0.0005986407649506225,v0,hcp,32.70550331374176 +25,TetraBloechl,allKp_without_spin,VASP,W,PBE,32.7053075264386,0.000137711989794494,35113.0,1.0,0.0016548197491803589,0.0016548197491803589,v0,hcp,32.70584874032657 +26,TetraBloechl,allKp_without_spin,VASP,W,PBE,32.7053075264386,0.000137711989794494,43862.0,1.0,0.004361998524463947,0.004361998524463947,v0,hcp,32.70673413147033 +27,TetraBloechl,allKp_without_spin,VASP,W,PBE,32.7053075264386,0.000137711989794494,53955.0,1.0,0.002744422343876605,0.002744422343876605,v0,hcp,32.706205098205984 +28,TetraBloechl,allKp_without_spin,VASP,W,PBE,32.7053075264386,0.000137711989794494,69712.0,1.0,0.001152020994454015,0.001152020994454015,v0,hcp,32.70568429844761 +29,TetraBloechl,allKp_without_spin,VASP,W,PBE,32.7053075264386,0.000137711989794494,83317.0,1.0,0.0002856040334478524,0.0002856040334478524,v0,hcp,32.70540093411605 +0,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1652728971116,0.00294241205055808,4.0,1.0,61.29695806171724,61.29695806171724,B,hcp,66.39833296084555 +1,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1652728971116,0.00294241205055808,16.0,1.0,4.782158576199487,-4.782158576199487,B,hcp,39.196684268846454 +2,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1652728971116,0.00294241205055808,36.0,1.0,3.1484425632200908,-3.1484425632200908,B,hcp,39.869207923953226 +3,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1652728971116,0.00294241205055808,72.0,1.0,0.2990024651072875,0.2990024651072875,B,hcp,41.288358077842105 +4,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1652728971116,0.00294241205055808,128.0,1.0,0.035821380251495824,-0.035821380251495824,B,hcp,41.150526928175566 +5,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1652728971116,0.00294241205055808,162.0,1.0,0.8340376232730283,0.8340376232730283,B,hcp,41.50860676079653 +6,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1652728971116,0.00294241205055808,243.0,1.0,0.08101314916375986,0.08101314916375986,B,hcp,41.198622181047405 +7,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1652728971116,0.00294241205055808,363.0,1.0,0.21184808868606086,0.21184808868606086,B,hcp,41.25248074094653 +8,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1652728971116,0.00294241205055808,507.0,1.0,0.07901055346016336,0.07901055346016336,B,hcp,41.197797807060994 +9,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1652728971116,0.00294241205055808,900.0,1.0,0.18134669468380202,0.18134669468380202,B,hcp,41.23992475886808 +10,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1652728971116,0.00294241205055808,1156.0,1.0,0.029376951749680195,0.029376951749680195,B,hcp,41.177365999468215 +11,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1652728971116,0.00294241205055808,1300.0,1.0,0.8576934913956749,0.8576934913956749,B,hcp,41.51834476346539 +12,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1652728971116,0.00294241205055808,1624.0,1.0,1.0113957692800963,1.0113957692800963,B,hcp,41.58161672560559 +13,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1652728971116,0.00294241205055808,2425.0,1.0,0.18023712403362332,0.18023712403362332,B,hcp,41.239468001081946 +14,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1652728971116,0.00294241205055808,2909.0,1.0,0.08148085458685983,0.08148085458685983,B,hcp,41.19881471326117 +15,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1652728971116,0.00294241205055808,4062.0,1.0,0.012785795864383612,0.012785795864383612,B,hcp,41.17053620487125 +16,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1652728971116,0.00294241205055808,4738.0,1.0,0.0857177478565124,0.0857177478565124,B,hcp,41.20055884193799 +17,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1652728971116,0.00294241205055808,6307.0,1.0,0.013151110680786966,-0.013151110680786966,B,hcp,41.15985920651085 +18,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1652728971116,0.00294241205055808,7207.0,1.0,0.039324509447046664,-0.039324509447046664,B,hcp,41.14908485548227 +19,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1652728971116,0.00294241205055808,9256.0,1.0,0.023381530752876408,0.023381530752876408,B,hcp,41.17489796805353 +20,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1652728971116,0.00294241205055808,11637.0,1.0,0.00786784492987376,-0.00786784492987376,B,hcp,41.162034077275095 +21,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1652728971116,0.00294241205055808,14449.0,1.0,0.011957701345068562,-0.011957701345068562,B,hcp,41.16035047672068 +22,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1652728971116,0.00294241205055808,17650.0,1.0,0.011095863176033931,-0.011095863176033931,B,hcp,41.160705254754895 +23,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1652728971116,0.00294241205055808,23287.0,1.0,0.020641804088527,0.020641804088527,B,hcp,41.173770152095535 +24,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1652728971116,0.00294241205055808,27612.0,1.0,0.0033103629791306484,-0.0033103629791306484,B,hcp,41.16391017715736 +0,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.866448875836596,3.07604873639601e-06,4.0,1.0,17.051347787653185,17.051347787653185,E0,hcp,-15.060351821576088 +1,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.866448875836596,3.07604873639601e-06,16.0,1.0,0.03151991592926876,0.03151991592926876,E0,hcp,-12.87050436970534 +2,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.866448875836596,3.07604873639601e-06,36.0,1.0,0.013334614160453579,0.013334614160453579,E0,hcp,-12.86816456715034 +3,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.866448875836596,3.07604873639601e-06,72.0,1.0,0.10946193827889043,0.10946193827889043,E0,hcp,-12.880532740163748 +4,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.866448875836596,3.07604873639601e-06,128.0,1.0,0.01448574654284644,0.01448574654284644,E0,hcp,-12.868312677009813 +5,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.866448875836596,3.07604873639601e-06,162.0,1.0,0.03459620844934507,0.03459620844934507,E0,hcp,-12.870900179309707 +6,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.866448875836596,3.07604873639601e-06,243.0,1.0,0.014323420238176109,0.014323420238176109,E0,hcp,-12.868291791378812 +7,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.866448875836596,3.07604873639601e-06,363.0,1.0,0.00656028815173854,0.00656028815173854,E0,hcp,-12.867292951957747 +8,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.866448875836596,3.07604873639601e-06,507.0,1.0,0.004122934834604671,0.004122934834604671,E0,hcp,-12.866979351139276 +9,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.866448875836596,3.07604873639601e-06,900.0,1.0,0.0034699878152517176,0.0034699878152517176,E0,hcp,-12.866895340044847 +10,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.866448875836596,3.07604873639601e-06,1156.0,1.0,0.0030039352977165442,0.0030039352977165442,E0,hcp,-12.866835375635938 +11,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.866448875836596,3.07604873639601e-06,1300.0,1.0,0.0015480859423669144,-0.0015480859423669144,E0,hcp,-12.86624969215027 +12,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.866448875836596,3.07604873639601e-06,1624.0,1.0,0.0010039482551842456,-0.0010039482551842456,E0,hcp,-12.866319703347607 +13,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.866448875836596,3.07604873639601e-06,2425.0,1.0,0.0017324582406491173,0.0017324582406491173,E0,hcp,-12.866671781690426 +14,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.866448875836596,3.07604873639601e-06,2909.0,1.0,0.0013013478567622373,0.0013013478567622373,E0,hcp,-12.866616313093285 +15,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.866448875836596,3.07604873639601e-06,4062.0,1.0,0.00038611723037987783,0.00038611723037987783,E0,hcp,-12.866498555412646 +16,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.866448875836596,3.07604873639601e-06,4738.0,1.0,0.0004140594082170544,0.0004140594082170544,E0,hcp,-12.86650215057867 +17,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.866448875836596,3.07604873639601e-06,6307.0,1.0,0.00013274534920516793,0.00013274534920516793,E0,hcp,-12.866465955449087 +18,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.866448875836596,3.07604873639601e-06,7207.0,1.0,8.565310815405979e-05,8.565310815405979e-05,E0,hcp,-12.866459896349966 +19,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.866448875836596,3.07604873639601e-06,9256.0,1.0,8.097818328256038e-05,-8.097818328256038e-05,E0,hcp,-12.866438456820045 +20,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.866448875836596,3.07604873639601e-06,11637.0,1.0,0.0002285197279679709,-0.0002285197279679709,E0,hcp,-12.866419473462624 +21,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.866448875836596,3.07604873639601e-06,14449.0,1.0,0.00021420779438574943,-0.00021420779438574943,E0,hcp,-12.866421314900244 +22,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.866448875836596,3.07604873639601e-06,17650.0,1.0,0.00011626199074148469,-0.00011626199074148469,E0,hcp,-12.866433917046995 +23,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.866448875836596,3.07604873639601e-06,23287.0,1.0,2.5225175377336263e-05,2.5225175377336263e-05,E0,hcp,-12.866452121420892 +24,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.866448875836596,3.07604873639601e-06,27612.0,1.0,5.726977707683192e-05,5.726977707683192e-05,E0,hcp,-12.866456244423185 +0,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.08206650711626,0.00567152636704961,4.0,1.0,17.78454484528619,17.78454484528619,dB,hcp,3.630198007235897 +1,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.08206650711626,0.00567152636704961,16.0,1.0,27.660840377166352,-27.660840377166352,dB,hcp,2.229541010264725 +2,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.08206650711626,0.00567152636704961,36.0,1.0,37.95149762331962,-37.95149762331962,dB,hcp,1.9123761099189025 +3,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.08206650711626,0.00567152636704961,72.0,1.0,7.1544990915215445,-7.1544990915215445,dB,hcp,2.861560086864537 +4,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.08206650711626,0.00567152636704961,128.0,1.0,2.16367199996338,-2.16367199996338,dB,hcp,3.015380697081536 +5,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.08206650711626,0.00567152636704961,162.0,1.0,3.759219070492149,-3.759219070492149,dB,hcp,2.966204875215494 +6,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.08206650711626,0.00567152636704961,243.0,1.0,3.6664686661763,3.6664686661763,dB,hcp,3.195069509870392 +7,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.08206650711626,0.00567152636704961,363.0,1.0,2.1013197416508653,2.1013197416508653,dB,hcp,3.146830579081103 +8,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.08206650711626,0.00567152636704961,507.0,1.0,0.6095296868994097,-0.6095296868994097,dB,hcp,3.0632803967854025 +9,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.08206650711626,0.00567152636704961,900.0,1.0,0.7927946524386319,0.7927946524386319,dB,hcp,3.10650096556928 +10,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.08206650711626,0.00567152636704961,1156.0,1.0,1.4261590140503506,1.4261590140503506,dB,hcp,3.1260216764265247 +11,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.08206650711626,0.00567152636704961,1300.0,1.0,11.009948102500449,11.009948102500449,dB,hcp,3.4214004300343084 +12,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.08206650711626,0.00567152636704961,1624.0,1.0,6.710481783813252,6.710481783813252,dB,hcp,3.2888880186413054 +13,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.08206650711626,0.00567152636704961,2425.0,1.0,1.2028412764101533,1.2028412764101533,dB,hcp,3.119138875230267 +14,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.08206650711626,0.00567152636704961,2909.0,1.0,0.9469973533514776,-0.9469973533514776,dB,hcp,3.0528794188653365 +15,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.08206650711626,0.00567152636704961,4062.0,1.0,0.6062137575830827,0.6062137575830827,dB,hcp,3.1007504183002585 +16,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.08206650711626,0.00567152636704961,4738.0,1.0,1.0054871865520147,1.0054871865520147,dB,hcp,3.1130562909263246 +17,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.08206650711626,0.00567152636704961,6307.0,1.0,0.8034492662228325,0.8034492662228325,dB,hcp,3.1068293478521847 +18,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.08206650711626,0.00567152636704961,7207.0,1.0,1.5826984597613507,1.5826984597613507,dB,hcp,3.1308463262532094 +19,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.08206650711626,0.00567152636704961,9256.0,1.0,0.4854512209667853,0.4854512209667853,dB,hcp,3.097028436606064 +20,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.08206650711626,0.00567152636704961,11637.0,1.0,0.1500510725501472,-0.1500510725501472,dB,hcp,3.077441833265623 +21,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.08206650711626,0.00567152636704961,14449.0,1.0,0.30528347058498384,0.30528347058498384,dB,hcp,3.0914755467149218 +22,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.08206650711626,0.00567152636704961,17650.0,1.0,0.9182315888483978,0.9182315888483978,dB,hcp,3.110367015373918 +23,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.08206650711626,0.00567152636704961,23287.0,1.0,0.6892926364790386,0.6892926364790386,dB,hcp,3.103310964601199 +24,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.08206650711626,0.00567152636704961,27612.0,1.0,0.18042392804609494,-0.18042392804609494,dB,hcp,3.076505721659128 +0,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.548782045525,0.00046835797225186395,4.0,1.0,28.70763541424337,-28.70763541424337,v0,hcp,46.73127667741867 +1,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.548782045525,0.00046835797225186395,16.0,1.0,0.6893853239702268,0.6893853239702268,v0,hcp,66.00066572898808 +2,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.548782045525,0.00046835797225186395,36.0,1.0,0.09335695214644484,0.09335695214644484,v0,hcp,65.60997639061182 +3,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.548782045525,0.00046835797225186395,72.0,1.0,0.018773006771786824,0.018773006771786824,v0,hcp,65.56108752281723 +4,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.548782045525,0.00046835797225186395,128.0,1.0,0.12692308786728346,0.12692308786728346,v0,hcp,65.63197858375658 +5,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.548782045525,0.00046835797225186395,162.0,1.0,0.15849921246093285,0.15849921246093285,v0,hcp,65.65267634884489 +6,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.548782045525,0.00046835797225186395,243.0,1.0,0.05304848008779647,-0.05304848008779647,v0,hcp,65.51400941293377 +7,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.548782045525,0.00046835797225186395,363.0,1.0,0.08035616558494421,-0.08035616558494421,v0,hcp,65.4961095576856 +8,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.548782045525,0.00046835797225186395,507.0,1.0,0.03951603302926341,-0.03951603302926341,v0,hcp,65.52287976716161 +9,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.548782045525,0.00046835797225186395,900.0,1.0,0.03231700434089355,-0.03231700434089355,v0,hcp,65.52759864278595 +10,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.548782045525,0.00046835797225186395,1156.0,1.0,0.035122772662688664,-0.035122772662688664,v0,hcp,65.52575949582399 +11,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.548782045525,0.00046835797225186395,1300.0,1.0,0.02338817765186115,0.02338817765186115,v0,hcp,65.56411271111844 +12,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.548782045525,0.00046835797225186395,1624.0,1.0,0.02393146730609656,0.02393146730609656,v0,hcp,65.56446883086977 +13,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.548782045525,0.00046835797225186395,2425.0,1.0,0.001170945120685236,0.001170945120685236,v0,hcp,65.54954958579003 +14,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.548782045525,0.00046835797225186395,2909.0,1.0,0.0049855870936253615,0.0049855870936253615,v0,hcp,65.55205003714269 +15,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.548782045525,0.00046835797225186395,4062.0,1.0,0.0039773753498458814,-0.0039773753498458814,v0,hcp,65.5461749244258 +16,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.548782045525,0.00046835797225186395,4738.0,1.0,0.002803126642791816,-0.002803126642791816,v0,hcp,65.54694463015146 +17,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.548782045525,0.00046835797225186395,6307.0,1.0,0.009383504199249559,-0.009383504199249559,v0,hcp,65.5426312728092 +18,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.548782045525,0.00046835797225186395,7207.0,1.0,0.011020765314466642,-0.011020765314466642,v0,hcp,65.54155806808927 +19,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.548782045525,0.00046835797225186395,9256.0,1.0,0.00506930382403604,-0.00506930382403604,v0,hcp,65.54545917861016 +20,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.548782045525,0.00046835797225186395,11637.0,1.0,0.0009332322191114707,-0.0009332322191114707,v0,hcp,65.54817032317172 +21,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.548782045525,0.00046835797225186395,14449.0,1.0,0.0022339188686321177,-0.0022339188686321177,v0,hcp,65.54731773891473 +22,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.548782045525,0.00046835797225186395,17650.0,1.0,0.00416242611066999,-0.00416242611066999,v0,hcp,65.5460536259059 +23,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.548782045525,0.00046835797225186395,23287.0,1.0,0.002487003862947697,-0.002487003862947697,v0,hcp,65.5471518447834 +24,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.548782045525,0.00046835797225186395,27612.0,1.0,0.0004448830365872047,-0.0004448830365872047,v0,hcp,65.54849043011299 +0,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.072423421452,0.00466381814280654,4.0,1.0,2466.0103769447933,-2466.0103769447933,B,hcp,-1752.5612246060398 +1,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.072423421452,0.00466381814280654,72.0,1.0,1.0346165782739452,-1.0346165782739452,B,hcp,73.30605784880437 +2,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.072423421452,0.00466381814280654,128.0,1.0,12.725676206420292,-12.725676206420292,B,hcp,64.64620665858939 +3,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.072423421452,0.00466381814280654,162.0,1.0,0.534325950865504,0.534325950865504,B,hcp,74.4682116022278 +4,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.072423421452,0.00466381814280654,243.0,1.0,0.5973155291270978,-0.5973155291270978,B,hcp,73.6299773335549 +5,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.072423421452,0.00466381814280654,363.0,1.0,2.3769336468816524,2.3769336468816524,B,hcp,75.83307577681714 +6,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.072423421452,0.00466381814280654,507.0,1.0,1.3812131270555772,1.3812131270555772,B,hcp,75.09552145727729 +7,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.072423421452,0.00466381814280654,900.0,1.0,0.1497605303441944,0.1497605303441944,B,hcp,74.18335467560675 +8,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.072423421452,0.00466381814280654,1156.0,1.0,0.2689628127363927,0.2689628127363927,B,hcp,74.27165069494833 +9,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.072423421452,0.00466381814280654,1300.0,1.0,0.27720746628501225,0.27720746628501225,B,hcp,74.27775770963451 +10,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.072423421452,0.00466381814280654,1624.0,1.0,0.4234915948383742,0.4234915948383742,B,hcp,74.38611390873494 +11,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.072423421452,0.00466381814280654,2425.0,1.0,0.06087852179990354,-0.06087852179990354,B,hcp,74.02732922501166 +12,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.072423421452,0.00466381814280654,2909.0,1.0,0.15379741283263826,0.15379741283263826,B,hcp,74.18634489229663 +13,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.072423421452,0.00466381814280654,4062.0,1.0,0.11553144122453345,0.11553144122453345,B,hcp,74.15800035978073 +14,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.072423421452,0.00466381814280654,4738.0,1.0,0.19453414598940624,0.19453414598940624,B,hcp,74.21651957776858 +15,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.072423421452,0.00466381814280654,6307.0,1.0,0.24275113678252835,0.24275113678252835,B,hcp,74.25223507134993 +16,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.072423421452,0.00466381814280654,7207.0,1.0,0.035628337450914115,-0.035628337450914115,B,hcp,74.04603264847732 +17,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.072423421452,0.00466381814280654,9256.0,1.0,0.11666267088562307,0.11666267088562307,B,hcp,74.15883828900517 +18,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.072423421452,0.00466381814280654,11637.0,1.0,0.32478865992743605,0.32478865992743605,B,hcp,74.3130022528583 +19,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.072423421452,0.00466381814280654,14449.0,1.0,0.04921139563916945,0.04921139563916945,B,hcp,74.10887549480145 +20,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.072423421452,0.00466381814280654,17650.0,1.0,0.09860937277977257,-0.09860937277977257,B,hcp,73.99938106931333 +21,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.072423421452,0.00466381814280654,23287.0,1.0,0.04893078711333279,0.04893078711333279,B,hcp,74.10866764126605 +22,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.072423421452,0.00466381814280654,27612.0,1.0,0.018518865046477474,0.018518865046477474,B,hcp,74.08614079358206 +23,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.072423421452,0.00466381814280654,35113.0,1.0,0.04258004393834313,0.04258004393834313,B,hcp,74.10396349189107 +24,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.072423421452,0.00466381814280654,43862.0,1.0,0.02372125097955641,0.02372125097955641,B,hcp,74.08999432691844 +25,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.072423421452,0.00466381814280654,53955.0,1.0,0.0007028990102116673,0.0007028990102116673,B,hcp,74.07294407578306 +26,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.072423421452,0.00466381814280654,69712.0,1.0,0.016704395973032606,0.016704395973032606,B,hcp,74.08479677236714 +27,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.072423421452,0.00466381814280654,83317.0,1.0,0.009441993363204526,0.009441993363204526,B,hcp,74.07941733475542 +0,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21436007345337,6.64802945216143e-06,4.0,1.0,15.001991430518252,-15.001991430518252,E0,hcp,-1.8821619649930776 +1,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21436007345337,6.64802945216143e-06,72.0,1.0,2.3912506987681508,-2.3912506987681508,E0,hcp,-2.161409172723673 +2,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21436007345337,6.64802945216143e-06,128.0,1.0,2.1307041036111345,-2.1307041036111345,E0,hcp,-2.1671786124995727 +3,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21436007345337,6.64802945216143e-06,162.0,1.0,0.15199470082268748,-0.15199470082268748,E0,hcp,-2.210994363484588 +4,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21436007345337,6.64802945216143e-06,243.0,1.0,0.11723321294994753,-0.11723321294994753,E0,hcp,-2.21176410799298 +5,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21436007345337,6.64802945216143e-06,363.0,1.0,0.4133319281609049,-0.4133319281609049,E0,hcp,-2.20520741626534 +6,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21436007345337,6.64802945216143e-06,507.0,1.0,0.19875042149181293,0.19875042149181293,E0,hcp,-2.2187611234327047 +7,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21436007345337,6.64802945216143e-06,900.0,1.0,0.0917990558637774,0.0917990558637774,E0,hcp,-2.216392835094225 +8,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21436007345337,6.64802945216143e-06,1156.0,1.0,0.10137109428151853,-0.10137109428151853,E0,hcp,-2.212115352415577 +9,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21436007345337,6.64802945216143e-06,1300.0,1.0,0.13411270020042593,-0.13411270020042593,E0,hcp,-2.2113903353667017 +10,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21436007345337,6.64802945216143e-06,1624.0,1.0,0.029554200024010095,0.029554200024010095,E0,hcp,-2.2150145098587304 +11,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21436007345337,6.64802945216143e-06,2425.0,1.0,0.039251154566538486,0.039251154566538486,E0,hcp,-2.2152292353484606 +12,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21436007345337,6.64802945216143e-06,2909.0,1.0,0.010128828272966607,0.010128828272966607,E0,hcp,-2.2145843621825554 +13,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21436007345337,6.64802945216143e-06,4062.0,1.0,0.02183439631065644,-0.02183439631065644,E0,hcp,-2.2138765812991874 +14,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21436007345337,6.64802945216143e-06,4738.0,1.0,0.007301226416040841,0.007301226416040841,E0,hcp,-2.2145217488959994 +15,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21436007345337,6.64802945216143e-06,6307.0,1.0,0.0009695245665722416,-0.0009695245665722416,E0,hcp,-2.2143386046884657 +16,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21436007345337,6.64802945216143e-06,7207.0,1.0,0.004270916331361614,-0.004270916331361614,E0,hcp,-2.2142654999873574 +17,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21436007345337,6.64802945216143e-06,9256.0,1.0,0.0025099969360231635,0.0025099969360231635,E0,hcp,-2.2144156538233664 +18,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21436007345337,6.64802945216143e-06,11637.0,1.0,0.003164182443547864,-0.003164182443547864,E0,hcp,-2.214290007060689 +19,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21436007345337,6.64802945216143e-06,14449.0,1.0,0.0005511307473307766,0.0005511307473307766,E0,hcp,-2.214372277472592 +20,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21436007345337,6.64802945216143e-06,17650.0,1.0,0.005229520619522986,-0.005229520619522986,E0,hcp,-2.2142442730367384 +21,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21436007345337,6.64802945216143e-06,23287.0,1.0,0.0009902539568600347,0.0009902539568600347,E0,hcp,-2.2143820012416167 +22,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21436007345337,6.64802945216143e-06,27612.0,1.0,0.002990664500677564,-0.002990664500677564,E0,hcp,-2.214293849372736 +23,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21436007345337,6.64802945216143e-06,35113.0,1.0,0.0009186175851735607,0.0009186175851735607,E0,hcp,-2.2143804149544044 +24,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21436007345337,6.64802945216143e-06,43862.0,1.0,0.0025294624805014647,-0.0025294624805014647,E0,hcp,-2.214304062046129 +25,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21436007345337,6.64802945216143e-06,53955.0,1.0,0.0007774334998814246,-0.0007774334998814246,E0,hcp,-2.214342858276351 +26,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21436007345337,6.64802945216143e-06,69712.0,1.0,0.00041891543556913817,-0.00041891543556913817,E0,hcp,-2.2143507971572234 +27,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21436007345337,6.64802945216143e-06,83317.0,1.0,0.0002836916957075913,-0.0002836916957075913,E0,hcp,-2.2143537914977287 +0,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.3539626716542585,0.00844104351203715,4.0,1.0,515.3151273346901,515.3151273346901,dB,hcp,32.94374223054118 +1,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.3539626716542585,0.00844104351203715,72.0,1.0,0.6083777068919322,0.6083777068919322,dB,hcp,5.38653498698392 +2,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.3539626716542585,0.00844104351203715,128.0,1.0,48.40922812908576,48.40922812908576,dB,hcp,7.945774675321464 +3,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.3539626716542585,0.00844104351203715,162.0,1.0,8.895895875171846,8.895895875171846,dB,hcp,5.83024561612019 +4,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.3539626716542585,0.00844104351203715,243.0,1.0,1.4710317714996628,-1.4710317714996628,dB,hcp,5.275204179719992 +5,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.3539626716542585,0.00844104351203715,363.0,1.0,14.31255297551213,-14.31255297551213,dB,hcp,4.587673927984598 +6,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.3539626716542585,0.00844104351203715,507.0,1.0,0.07398215756763164,-0.07398215756763164,dB,hcp,5.350001694554403 +7,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.3539626716542585,0.00844104351203715,900.0,1.0,0.24558018412250826,-0.24558018412250826,dB,hcp,5.34081440026736 +8,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.3539626716542585,0.00844104351203715,1156.0,1.0,0.8748360246304342,-0.8748360246304342,dB,hcp,5.307124277457361 +9,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.3539626716542585,0.00844104351203715,1300.0,1.0,0.9614437606956072,0.9614437606956072,dB,hcp,5.405438011710849 +10,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.3539626716542585,0.00844104351203715,1624.0,1.0,0.19659389467278826,-0.19659389467278826,dB,hcp,5.343437107918726 +11,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.3539626716542585,0.00844104351203715,2425.0,1.0,6.3828879016137074,6.3828879016137074,dB,hcp,5.695700107280192 +12,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.3539626716542585,0.00844104351203715,2909.0,1.0,3.4235756260673176,3.4235756260673176,dB,hcp,5.537259632709756 +13,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.3539626716542585,0.00844104351203715,4062.0,1.0,0.6617099869452324,0.6617099869452324,dB,hcp,5.3893903773499146 +14,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.3539626716542585,0.00844104351203715,4738.0,1.0,0.02230770535901173,-0.02230770535901173,dB,hcp,5.3527683254364335 +15,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.3539626716542585,0.00844104351203715,6307.0,1.0,2.291862021985553,2.291862021985553,dB,hcp,5.476668108797186 +16,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.3539626716542585,0.00844104351203715,7207.0,1.0,0.5409214904477373,0.5409214904477373,dB,hcp,5.382923406335785 +17,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.3539626716542585,0.00844104351203715,9256.0,1.0,0.16132876997975046,0.16132876997975046,dB,hcp,5.3626001537776125 +18,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.3539626716542585,0.00844104351203715,11637.0,1.0,3.4889739836791263,3.4889739836791263,dB,hcp,5.540761036364168 +19,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.3539626716542585,0.00844104351203715,14449.0,1.0,0.029865247744939837,-0.029865247744939837,dB,hcp,5.3523636974381965 +20,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.3539626716542585,0.00844104351203715,17650.0,1.0,1.1479683837120886,1.1479683837120886,dB,hcp,5.4154244704005965 +21,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.3539626716542585,0.00844104351203715,23287.0,1.0,0.7090348833615455,-0.7090348833615455,dB,hcp,5.316001208670073 +22,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.3539626716542585,0.00844104351203715,27612.0,1.0,0.19207488450019397,-0.19207488450019397,dB,hcp,5.343679054036495 +23,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.3539626716542585,0.00844104351203715,35113.0,1.0,0.10230660557197156,-0.10230660557197156,dB,hcp,5.348485214181299 +24,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.3539626716542585,0.00844104351203715,43862.0,1.0,0.0636438825887288,-0.0636438825887288,dB,hcp,5.3505552019376665 +25,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.3539626716542585,0.00844104351203715,53955.0,1.0,0.8979319981228707,-0.8979319981228707,dB,hcp,5.305887727657921 +26,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.3539626716542585,0.00844104351203715,69712.0,1.0,0.21608701110739606,-0.21608701110739606,dB,hcp,5.342393453741275 +27,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.3539626716542585,0.00844104351203715,83317.0,1.0,0.14081779325939786,0.14081779325939786,dB,hcp,5.361502003740414 +0,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.6052088098308,0.00102160053675987,4.0,1.0,9.442963662567925,-9.442963662567925,v0,hcp,27.715170063065443 +1,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.6052088098308,0.00102160053675987,72.0,1.0,0.2527289878618435,0.2527289878618435,v0,hcp,30.68255704428889 +2,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.6052088098308,0.00102160053675987,128.0,1.0,1.3355285921527231,-1.3355285921527231,v0,hcp,30.196467495487465 +3,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.6052088098308,0.00102160053675987,162.0,1.0,0.6912970746745655,0.6912970746745655,v0,hcp,30.816781723031202 +4,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.6052088098308,0.00102160053675987,243.0,1.0,0.5914268746705688,0.5914268746705688,v0,hcp,30.786216239781183 +5,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.6052088098308,0.00102160053675987,363.0,1.0,2.054695688526774,-2.054695688526774,v0,hcp,29.976364903950593 +6,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.6052088098308,0.00102160053675987,507.0,1.0,0.6867749186847523,-0.6867749186847523,v0,hcp,30.395019911913785 +7,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.6052088098308,0.00102160053675987,900.0,1.0,0.03040734067554465,0.03040734067554465,v0,hcp,30.61451503993807 +8,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.6052088098308,0.00102160053675987,1156.0,1.0,0.956691083020766,-0.956691083020766,v0,hcp,30.312411506207265 +9,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.6052088098308,0.00102160053675987,1300.0,1.0,0.8975582873395817,-0.8975582873395817,v0,hcp,30.330509221800575 +10,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.6052088098308,0.00102160053675987,1624.0,1.0,0.5494222965350569,-0.5494222965350569,v0,hcp,30.43705696872848 +11,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.6052088098308,0.00102160053675987,2425.0,1.0,0.19074874446816575,-0.19074874446816575,v0,hcp,30.546829758284183 +12,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.6052088098308,0.00102160053675987,2909.0,1.0,0.18156555954188874,-0.18156555954188874,v0,hcp,30.549640291206263 +13,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.6052088098308,0.00102160053675987,4062.0,1.0,0.25994167699795634,-0.25994167699795634,v0,hcp,30.525653116801802 +14,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.6052088098308,0.00102160053675987,4738.0,1.0,0.15221774047872524,-0.15221774047872524,v0,hcp,30.55862225251168 +15,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.6052088098308,0.00102160053675987,6307.0,1.0,0.13364222761533948,-0.13364222761533948,v0,hcp,30.56430732701101 +16,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.6052088098308,0.00102160053675987,7207.0,1.0,0.11808505067761155,-0.11808505067761155,v0,hcp,30.56906863349772 +17,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.6052088098308,0.00102160053675987,9256.0,1.0,0.101494158825483,-0.101494158825483,v0,hcp,30.57414631059248 +18,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.6052088098308,0.00102160053675987,11637.0,1.0,0.09006502731387586,-0.09006502731387586,v0,hcp,30.57764422015676 +19,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.6052088098308,0.00102160053675987,14449.0,1.0,0.051990367717313725,-0.051990367717313725,v0,hcp,30.589297049229923 +20,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.6052088098308,0.00102160053675987,17650.0,1.0,0.02420999214964293,-0.02420999214964293,v0,hcp,30.597799291180557 +21,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.6052088098308,0.00102160053675987,23287.0,1.0,0.03895331645435606,-0.03895331645435606,v0,hcp,30.59328706599159 +22,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.6052088098308,0.00102160053675987,27612.0,1.0,0.012119542500197414,-0.012119542500197414,v0,hcp,30.601499598541817 +23,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.6052088098308,0.00102160053675987,35113.0,1.0,0.030668608990362868,-0.030668608990362868,v0,hcp,30.59582261801023 +24,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.6052088098308,0.00102160053675987,43862.0,1.0,0.03925995612700565,-0.03925995612700565,v0,hcp,30.59319321827948 +25,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.6052088098308,0.00102160053675987,53955.0,1.0,0.0006733522756557454,-0.0006733522756557454,v0,hcp,30.60500272896081 +26,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.6052088098308,0.00102160053675987,69712.0,1.0,0.006814418786593755,-0.006814418786593755,v0,hcp,30.603123242731986 +27,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.6052088098308,0.00102160053675987,83317.0,1.0,0.011699320480628914,-0.011699320480628914,v0,hcp,30.60162820836837 +0,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,6.0,1.0,110.94123260846796,110.94123260846796,B,bcc,79.1949643933 +1,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,38.0,1.0,7.907373633962092,7.907373633962092,B,bcc,40.5123289887 +2,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,38.0,1.0,7.83146690082712,7.83146690082712,B,bcc,40.483830857 +3,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,28.0,1.0,1.8405350682408648,1.8405350682408648,B,bcc,38.2346184707 +4,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,6.0,1.0,111.1898858290683,111.1898858290683,B,bcc,79.2883178013 +5,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,68.0,1.0,0.4064535931248777,0.4064535931248777,B,bcc,37.6962124419 +6,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,68.0,1.0,0.2644657193440235,-0.2644657193440235,B,bcc,37.4443250778 +7,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,42.0,1.0,5.30930060264812,5.30930060264812,B,bcc,39.5369184506 +8,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,14.0,1.0,6.965272458241008,-6.965272458241008,B,bcc,34.9285999892 +9,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,60.0,1.0,5.831877353813429,5.831877353813429,B,bcc,39.7331126545 +10,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,14.0,1.0,6.888678389058287,-6.888678389058287,B,bcc,34.9573561717 +11,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,22.0,1.0,4.491848653202718,-4.491848653202718,B,bcc,35.8572127016 +12,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,44.0,1.0,5.78987102258821,5.78987102258821,B,bcc,39.7173419592 +13,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,34.0,1.0,5.554084978446702,5.554084978446702,B,bcc,39.6288193544 +14,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,54.0,1.0,6.206548348174916,6.206548348174916,B,bcc,39.8737776904 +15,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,54.0,1.0,6.276191423706207,6.276191423706207,B,bcc,39.8999242186 +16,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,62.0,1.0,5.459307098015717,5.459307098015717,B,bcc,39.5932363118 +17,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,68.0,1.0,5.470904802424162,5.470904802424162,B,bcc,39.5975905093 +18,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,8.0,1.0,34.61197029960195,34.61197029960195,B,bcc,50.5381999667 +19,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,52.0,1.0,5.703474411500044,5.703474411500044,B,bcc,39.6849055481 +20,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,64.0,1.0,6.666947971866469,6.666947971866469,B,bcc,40.0466283529 +21,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,56.0,1.0,5.036834963655325,5.036834963655325,B,bcc,39.434624999899995 +22,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,40.0,1.0,4.747795696394496,4.747795696394496,B,bcc,39.32610921 +23,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,26.0,1.0,6.8515419894425085,6.8515419894425085,B,bcc,40.1159316203 +24,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,16.0,1.0,4.977269998857406,4.977269998857406,B,bcc,39.412262158800004 +25,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,32.0,1.0,9.05898180275479,9.05898180275479,B,bcc,40.9446843267 +26,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,44.0,1.0,5.689545773327294,5.689545773327294,B,bcc,39.6796762338 +27,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,68.0,1.0,0.4064535931248777,0.4064535931248777,B,bcc,37.6962124419 +28,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,20.0,1.0,11.344574997795803,11.344574997795803,B,bcc,41.8027786379 +29,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,12.0,1.0,26.31364659419033,-26.31364659419033,B,bcc,27.664520881399998 +30,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,62.0,1.0,5.344700051463622,5.344700051463622,B,bcc,39.5502086834 +31,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,68.0,1.0,5.4997632751097445,5.4997632751097445,B,bcc,39.6084250232 +32,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,24.0,1.0,2.468141842559354,2.468141842559354,B,bcc,38.470244742199995 +33,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,22.0,1.0,4.490975174984404,-4.490975174984404,B,bcc,35.8575406369 +34,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,20.0,1.0,11.39187151643726,11.39187151643726,B,bcc,41.8205354608 +35,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,46.0,1.0,5.261259046802669,5.261259046802669,B,bcc,39.5188819138 +36,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,46.0,1.0,5.115108294674827,5.115108294674827,B,bcc,39.464011638 +37,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,16.0,1.0,4.886887917544176,4.886887917544176,B,bcc,39.3783294581 +38,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,36.0,1.0,5.144132017296733,5.144132017296733,B,bcc,39.4749081927 +39,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,68.0,1.0,0.2644657193440235,-0.2644657193440235,B,bcc,37.4443250778 +40,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,34.0,1.0,5.390846496785804,5.390846496785804,B,bcc,39.5675337272 +41,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,10.0,1.0,60.84125175692362,-60.84125175692362,B,bcc,14.701609706400001 +42,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,56.0,1.0,5.101320413858272,5.101320413858272,B,bcc,39.4588351691 +43,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,66.0,1.0,5.901534301743505,5.901534301743505,B,bcc,39.7592643909 +44,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,64.0,1.0,6.676064817150715,6.676064817150715,B,bcc,40.0500511462 +45,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,42.0,1.0,5.379873401647315,5.379873401647315,B,bcc,39.5634140306 +46,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,50.0,1.0,5.41090799775224,5.41090799775224,B,bcc,39.575065539899995 +47,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,8.0,1.0,34.611793716180586,34.611793716180586,B,bcc,50.5381336709 +48,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,48.0,1.0,4.824761159220984,4.824761159220984,B,bcc,39.355004827100004 +49,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,36.0,1.0,5.275368496279488,5.275368496279488,B,bcc,39.5241791112 +50,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,70.0,1.0,6.675443562112893,6.675443562112893,B,bcc,40.0498179046 +51,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,50.0,1.0,5.551815667410937,5.551815667410937,B,bcc,39.627967373000004 +52,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,10.0,1.0,60.65526547224961,-60.65526547224961,B,bcc,14.771435681199998 +53,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,58.0,1.0,6.391303997761852,6.391303997761852,B,bcc,39.9431416403 +54,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,24.0,1.0,2.7833116142531136,2.7833116142531136,B,bcc,38.5885708681 +55,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,26.0,1.0,6.977312574168121,6.977312574168121,B,bcc,40.1631504445 +56,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,30.0,1.0,5.017706715385391,5.017706715385391,B,bcc,39.427443564 +57,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,60.0,1.0,5.771483244567299,5.771483244567299,B,bcc,39.7104385226 +58,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,28.0,1.0,1.8431002072084868,1.8431002072084868,B,bcc,38.2355815166 +59,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,48.0,1.0,5.048964634949842,5.048964634949842,B,bcc,39.439178917 +60,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,52.0,1.0,5.703157690268536,5.703157690268536,B,bcc,39.6847866395 +61,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,18.0,1.0,0.4805697509549551,0.4805697509549551,B,bcc,37.7240383269 +62,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,30.0,1.0,5.0225625908694855,5.0225625908694855,B,bcc,39.4292666352 +63,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,18.0,1.0,0.5477075578852751,0.5477075578852751,B,bcc,37.7492442867 +64,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,12.0,1.0,26.23304798522841,-26.23304798522841,B,bcc,27.6947805129 +65,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,32.0,1.0,9.216253166982117,9.216253166982117,B,bcc,41.0037296823 +66,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,37.543615069461204,0.166701025056767,40.0,1.0,4.804239807492476,4.804239807492476,B,bcc,39.3473003698 +0,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,44.0,1.0,0.15378975633151054,-0.15378975633151054,E0,bcc,-0.6896189812000001 +1,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,38.0,1.0,0.2126044472308715,-0.2126044472308715,E0,bcc,-0.6892127592 +2,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,38.0,1.0,0.21127759769588586,-0.21127759769588586,E0,bcc,-0.6892219234999999 +3,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,28.0,1.0,0.07629640383107593,-0.07629640383107593,E0,bcc,-0.6901542131999999 +4,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,6.0,1.0,7.6753223602525935,-7.6753223602525935,E0,bcc,-0.6376691712 +5,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,68.0,1.0,0.043293043202814026,-0.043293043202814026,E0,bcc,-0.6903821612000001 +6,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,68.0,1.0,0.03578994312666641,-0.03578994312666641,E0,bcc,-0.6904339837000001 +7,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,42.0,1.0,0.1710121020058428,-0.1710121020058428,E0,bcc,-0.6895000297 +8,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,14.0,1.0,0.19623392728838415,-0.19623392728838415,E0,bcc,-0.6893258273 +9,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,60.0,1.0,0.15503632280429808,-0.15503632280429808,E0,bcc,-0.6896103714 +10,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,14.0,1.0,0.19857898902070534,-0.19857898902070534,E0,bcc,-0.6893096304 +11,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,22.0,1.0,0.0819585095293415,0.0819585095293415,E0,bcc,-0.6912472501000001 +12,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,34.0,1.0,0.16275355930792054,-0.16275355930792054,E0,bcc,-0.6895570699 +13,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,54.0,1.0,0.1647667457738238,-0.1647667457738238,E0,bcc,-0.6895431651999999 +14,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,54.0,1.0,0.16655516862238276,-0.16655516862238276,E0,bcc,-0.6895308129000001 +15,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,62.0,1.0,0.13731952323311947,-0.13731952323311947,E0,bcc,-0.689732738 +16,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,68.0,1.0,0.1356677191356893,-0.1356677191356893,E0,bcc,-0.6897441467000001 +17,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,8.0,1.0,1.7988548544195517,-1.7988548544195517,E0,bcc,-0.6782568262 +18,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,52.0,1.0,0.15137031874875798,-0.15137031874875798,E0,bcc,-0.6896356918000001 +19,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,64.0,1.0,0.16126979222046026,-0.16126979222046026,E0,bcc,-0.6895673179999999 +20,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,56.0,1.0,0.13180764579863666,-0.13180764579863666,E0,bcc,-0.6897708075 +21,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,40.0,1.0,0.13438961857643322,-0.13438961857643322,E0,bcc,-0.6897529743 +22,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,26.0,1.0,0.2721335053601992,-0.2721335053601992,E0,bcc,-0.6888016032000001 +23,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,16.0,1.0,0.03028500087465057,-0.03028500087465057,E0,bcc,-0.6904720053000001 +24,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,44.0,1.0,0.1523399412333919,-0.1523399412333919,E0,bcc,-0.6896289948000001 +25,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,32.0,1.0,0.2705630557310679,-0.2705630557310679,E0,bcc,-0.68881245 +26,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,68.0,1.0,0.043293043202814026,-0.043293043202814026,E0,bcc,-0.6903821612000001 +27,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,12.0,1.0,0.11160396773668717,0.11160396773668717,E0,bcc,-0.6914520057 +28,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,20.0,1.0,0.4672360277288109,-0.4672360277288109,E0,bcc,-0.6874540668000001 +29,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,62.0,1.0,0.13444268213334426,-0.13444268213334426,E0,bcc,-0.6897526078 +30,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,68.0,1.0,0.1368497695894889,-0.1368497695894889,E0,bcc,-0.6897359825 +31,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,22.0,1.0,0.08193150720091223,0.08193150720091223,E0,bcc,-0.6912470636 +32,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,24.0,1.0,0.2338947045395048,-0.2338947045395048,E0,bcc,-0.6890657114000001 +33,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,20.0,1.0,0.468000432517514,-0.468000432517514,E0,bcc,-0.6874487872 +34,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,46.0,1.0,0.1426101263592159,-0.1426101263592159,E0,bcc,-0.6896961968 +35,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,46.0,1.0,0.13992815085628604,-0.13992815085628604,E0,bcc,-0.6897147207000001 +36,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,16.0,1.0,0.028340833228899805,-0.028340833228899805,E0,bcc,-0.6904854333 +37,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,36.0,1.0,0.18713449009612912,-0.18713449009612912,E0,bcc,-0.6893886754 +38,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,68.0,1.0,0.03578994312666641,-0.03578994312666641,E0,bcc,-0.6904339837000001 +39,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,34.0,1.0,0.15933806157205407,-0.15933806157205407,E0,bcc,-0.6895806601000001 +40,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,10.0,1.0,3.8369249430020496,3.8369249430020496,E0,bcc,-0.7171820965000001 +41,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,56.0,1.0,0.1333255530954217,-0.1333255530954217,E0,bcc,-0.6897603236000001 +42,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,66.0,1.0,0.1509100050612364,-0.1509100050612364,E0,bcc,-0.6896388711 +43,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,64.0,1.0,0.16155385961106394,-0.16155385961106394,E0,bcc,-0.6895653559999999 +44,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,42.0,1.0,0.17282415370159712,-0.17282415370159712,E0,bcc,-0.6894875142 +45,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,50.0,1.0,0.14316300084328434,-0.14316300084328434,E0,bcc,-0.6896923782000001 +46,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,8.0,1.0,1.7988512492829505,-1.7988512492829505,E0,bcc,-0.6782568511 +47,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,48.0,1.0,0.14871732912331853,-0.14871732912331853,E0,bcc,-0.6896540154999999 +48,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,36.0,1.0,0.1905053073035703,-0.1905053073035703,E0,bcc,-0.6893653938000001 +49,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,70.0,1.0,0.16100030463933845,-0.16100030463933845,E0,bcc,-0.6895691793000001 +50,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,50.0,1.0,0.14599807158518144,-0.14599807158518144,E0,bcc,-0.6896727968999999 +51,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,6.0,1.0,7.672354391723847,-7.672354391723847,E0,bcc,-0.6376896704 +52,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,10.0,1.0,3.8237432604997936,3.8237432604997936,E0,bcc,-0.7170910531 +53,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,26.0,1.0,0.2747940382634715,-0.2747940382634715,E0,bcc,-0.6887832274 +54,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,58.0,1.0,0.15771108803400902,-0.15771108803400902,E0,bcc,-0.6895918973 +55,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,24.0,1.0,0.24130349192542805,-0.24130349192542805,E0,bcc,-0.6890145403 +56,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,30.0,1.0,0.231364086860294,-0.231364086860294,E0,bcc,-0.6890831899000001 +57,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,60.0,1.0,0.15420663463822926,-0.15420663463822926,E0,bcc,-0.6896161019 +58,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,28.0,1.0,0.07639006499059828,-0.07639006499059828,E0,bcc,-0.6901535662999999 +59,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,48.0,1.0,0.15351528816007592,-0.15351528816007592,E0,bcc,-0.6896208769000001 +60,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,52.0,1.0,0.15135004890436726,-0.15135004890436726,E0,bcc,-0.6896358318000001 +61,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,18.0,1.0,0.41087534897537137,-0.41087534897537137,E0,bcc,-0.6878433394 +62,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,18.0,1.0,0.4092501273310039,-0.4092501273310039,E0,bcc,-0.6878545645 +63,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,30.0,1.0,0.23150756840163064,-0.23150756840163064,E0,bcc,-0.6890821989 +64,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,12.0,1.0,0.1085307118448336,0.1085307118448336,E0,bcc,-0.6914307793000001 +65,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,32.0,1.0,0.2741498770873533,-0.2741498770873533,E0,bcc,-0.6887876765000001 +66,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-0.690681178100829,0.000128905082313758,40.0,1.0,0.13568548420645418,-0.13568548420645418,E0,bcc,-0.689744024 +0,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,38.0,1.0,7.066710756285177,-7.066710756285177,dB,bcc,4.9888298859 +1,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,38.0,1.0,6.985301017567407,-6.985301017567407,dB,bcc,4.9932001104 +2,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,6.0,1.0,96.39809340511852,-96.39809340511852,dB,bcc,0.1933569705 +3,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,28.0,1.0,1.8493771947598316,-1.8493771947598316,dB,bcc,5.2689059469999995 +4,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,6.0,1.0,96.60232976831549,-96.60232976831549,dB,bcc,0.1823931869 +5,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,68.0,1.0,0.15233006562995058,0.15233006562995058,dB,bcc,5.3763612742 +6,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,68.0,1.0,1.1102434568908,1.1102434568908,dB,bcc,5.4277838268 +7,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,42.0,1.0,4.552870507726748,-4.552870507726748,dB,bcc,5.1237774538 +8,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,14.0,1.0,7.621808883151673,7.621808883151673,dB,bcc,5.7773366347 +9,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,60.0,1.0,5.216628762972415,-5.216628762972415,dB,bcc,5.0881456899 +10,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,14.0,1.0,7.56583245896512,7.56583245896512,dB,bcc,5.7743317173 +11,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,22.0,1.0,3.386316870343627,3.386316870343627,dB,bcc,5.5499676337 +12,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,34.0,1.0,4.585107627897027,-4.585107627897027,dB,bcc,5.1220469059 +13,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,54.0,1.0,5.545968142476886,-5.545968142476886,dB,bcc,5.0704661463 +14,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,54.0,1.0,5.60010417889835,-5.60010417889835,dB,bcc,5.0675600243 +15,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,62.0,1.0,5.135168919786512,-5.135168919786512,dB,bcc,5.0925186041 +16,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,68.0,1.0,5.148410787261773,-5.148410787261773,dB,bcc,5.0918077563 +17,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,8.0,1.0,18.221277079956923,-18.221277079956923,dB,bcc,4.3900322506 +18,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,52.0,1.0,5.036254013312144,-5.036254013312144,dB,bcc,5.0978285382 +19,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,44.0,1.0,5.358994524269348,-5.358994524269348,dB,bcc,5.080503234 +20,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,64.0,1.0,6.08880972084584,-6.08880972084584,dB,bcc,5.041325412 +21,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,56.0,1.0,4.712674225968287,-4.712674225968287,dB,bcc,5.1151988963 +22,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,40.0,1.0,4.117356628818709,-4.117356628818709,dB,bcc,5.1471566398 +23,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,26.0,1.0,4.94571429679074,-4.94571429679074,dB,bcc,5.1026888767 +24,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,16.0,1.0,4.707559082666738,-4.707559082666738,dB,bcc,5.1154734866 +25,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,32.0,1.0,7.663032598088843,-7.663032598088843,dB,bcc,4.9568182327 +26,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,44.0,1.0,5.2506653091964415,-5.2506653091964415,dB,bcc,5.0863185455 +27,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,68.0,1.0,0.15233006562995058,0.15233006562995058,dB,bcc,5.3763612742 +28,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,20.0,1.0,7.299615174154727,-7.299615174154727,dB,bcc,4.976327148399999 +29,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,12.0,1.0,12.594706123100858,12.594706123100858,dB,bcc,6.0442909045 +30,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,62.0,1.0,5.0396845626911775,-5.0396845626911775,dB,bcc,5.09764438 +31,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,68.0,1.0,5.154352886209651,-5.154352886209651,dB,bcc,5.0914887735 +32,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,24.0,1.0,1.9470271147683809,-1.9470271147683809,dB,bcc,5.2636639197 +33,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,20.0,1.0,7.346409744520639,-7.346409744520639,dB,bcc,4.9738151298 +34,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,22.0,1.0,3.3856806328276723,3.3856806328276723,dB,bcc,5.5499334793 +35,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,46.0,1.0,4.5977411984042424,-4.5977411984042424,dB,bcc,5.1213687126 +36,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,46.0,1.0,4.453091633088748,-4.453091633088748,dB,bcc,5.1291337673 +37,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,16.0,1.0,4.6233615743356715,-4.6233615743356715,dB,bcc,5.1199933637 +38,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,36.0,1.0,4.440911348094473,-4.440911348094473,dB,bcc,5.1297876274 +39,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,68.0,1.0,1.1102434568908,1.1102434568908,dB,bcc,5.4277838268 +40,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,34.0,1.0,4.436495536272377,-4.436495536272377,dB,bcc,5.1300246763 +41,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,10.0,1.0,44.69473238573124,44.69473238573124,dB,bcc,7.7674793514 +42,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,56.0,1.0,4.769458869483347,-4.769458869483347,dB,bcc,5.1121505922 +43,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,66.0,1.0,5.390130795420227,-5.390130795420227,dB,bcc,5.0788317817 +44,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,64.0,1.0,6.097644159222214,-6.097644159222214,dB,bcc,5.0408511631 +45,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,42.0,1.0,4.6071853550859405,-4.6071853550859405,dB,bcc,5.1208617329 +46,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,50.0,1.0,4.9530458917239635,-4.9530458917239635,dB,bcc,5.1022953032 +47,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,8.0,1.0,18.221141525733863,-18.221141525733863,dB,bcc,4.3900395274 +48,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,48.0,1.0,4.205069245852252,-4.205069245852252,dB,bcc,5.1424480652 +49,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,36.0,1.0,4.539190167941901,-4.539190167941901,dB,bcc,5.1245118396 +50,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,70.0,1.0,6.1269128881732335,-6.1269128881732335,dB,bcc,5.039279963899999 +51,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,50.0,1.0,5.089431459253016,-5.089431459253016,dB,bcc,5.0949738751 +52,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,10.0,1.0,44.571277455655135,44.571277455655135,dB,bcc,7.7608520637 +53,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,58.0,1.0,5.791373197628722,-5.791373197628722,dB,bcc,5.0572923516 +54,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,24.0,1.0,2.219078254002859,-2.219078254002859,dB,bcc,5.2490597142 +55,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,30.0,1.0,3.75661311476255,-3.75661311476255,dB,bcc,5.1665220151 +56,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,26.0,1.0,5.059523972380598,-5.059523972380598,dB,bcc,5.096579364 +57,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,60.0,1.0,5.14680557586539,-5.14680557586539,dB,bcc,5.091893927 +58,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,28.0,1.0,1.851073297229917,-1.851073297229917,dB,bcc,5.2688148970999995 +59,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,48.0,1.0,4.409431798838979,-4.409431798838979,dB,bcc,5.1314775075 +60,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,52.0,1.0,5.035842939467703,-5.035842939467703,dB,bcc,5.097850605400001 +61,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,18.0,1.0,0.7909126397470495,-0.7909126397470495,dB,bcc,5.325726271000001 +62,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,30.0,1.0,3.7601907045582985,-3.7601907045582985,dB,bcc,5.1663299635 +63,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,12.0,1.0,12.53247812286467,12.53247812286467,dB,bcc,6.040950391 +64,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,18.0,1.0,0.8463727925011608,-0.8463727925011608,dB,bcc,5.322749068 +65,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,32.0,1.0,7.793734794765331,-7.793734794765331,dB,bcc,4.9498018984000005 +66,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,5.368183916117442,0.0597827252478153,40.0,1.0,4.160873519009206,-4.160873519009206,dB,bcc,5.1448205731 +0,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,44.0,1.0,0.3633444266263796,-0.3633444266263796,v0,bcc,23.433536844000002 +1,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,38.0,1.0,0.4922337305167896,-0.4922337305167896,v0,bcc,23.4032233792 +2,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,38.0,1.0,0.4885704990836735,-0.4885704990836735,v0,bcc,23.4040849343 +3,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,28.0,1.0,0.1649634606527508,-0.1649634606527508,v0,bcc,23.4801940471 +4,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,6.0,1.0,3.741502346398714,-3.741502346398714,v0,bcc,22.6390281602 +5,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,68.0,1.0,0.07006603350360997,-0.07006603350360997,v0,bcc,23.5025129652 +6,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,68.0,1.0,0.04084624737757783,-0.04084624737757783,v0,bcc,23.5093851643 +7,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,42.0,1.0,0.361365952361183,-0.361365952361183,v0,bcc,23.4340021612 +8,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,14.0,1.0,0.08446046459081767,0.08446046459081767,v0,bcc,23.5388560396 +9,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,60.0,1.0,0.3687113437599059,-0.3687113437599059,v0,bcc,23.4322745992 +10,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,14.0,1.0,0.07888770572551593,0.07888770572551593,v0,bcc,23.5375453829 +11,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,22.0,1.0,0.20346444932819607,0.20346444932819607,v0,bcc,23.566844576999998 +12,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,34.0,1.0,0.3826981767389223,-0.3826981767389223,v0,bcc,23.428985037100002 +13,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,54.0,1.0,0.3905385170752687,-0.3905385170752687,v0,bcc,23.4271410681 +14,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,54.0,1.0,0.3947086477881963,-0.3947086477881963,v0,bcc,23.4261602954 +15,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,62.0,1.0,0.336752288426425,-0.336752288426425,v0,bcc,23.4397910468 +16,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,68.0,1.0,0.3359247435990861,-0.3359247435990861,v0,bcc,23.439985677 +17,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,8.0,1.0,2.9439348146951825,-2.9439348146951825,v0,bcc,22.8266080025 +18,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,52.0,1.0,0.3635684481340807,-0.3635684481340807,v0,bcc,23.4334841564 +19,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,64.0,1.0,0.40483626601809497,-0.40483626601809497,v0,bcc,23.4237783817 +20,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,56.0,1.0,0.31674794707524706,-0.31674794707524706,v0,bcc,23.4444958662 +21,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,40.0,1.0,0.3190984895854903,-0.3190984895854903,v0,bcc,23.4439430423 +22,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,26.0,1.0,0.5216964479746968,-0.5216964479746968,v0,bcc,23.396294045100003 +23,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,16.0,1.0,0.4392117961098316,-0.4392117961098316,v0,bcc,23.4156936036 +24,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,32.0,1.0,0.5843955735654377,-0.5843955735654377,v0,bcc,23.381547842899998 +25,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,44.0,1.0,0.3585708992999211,-0.3585708992999211,v0,bcc,23.4346595295 +26,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,68.0,1.0,0.07006603350360997,-0.07006603350360997,v0,bcc,23.5025129652 +27,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,20.0,1.0,0.8703175960773348,-0.8703175960773348,v0,bcc,23.314301865900003 +28,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,12.0,1.0,2.2577401271153588,2.2577401271153588,v0,bcc,24.049989505 +29,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,62.0,1.0,0.3299457653649783,-0.3299457653649783,v0,bcc,23.441391872399997 +30,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,68.0,1.0,0.33823083139759264,-0.33823083139759264,v0,bcc,23.4394433084 +31,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,22.0,1.0,0.20339635499770245,0.20339635499770245,v0,bcc,23.5668285619 +32,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,24.0,1.0,0.2707103022784799,-0.2707103022784799,v0,bcc,23.4553234561 +33,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,20.0,1.0,0.8725595765360026,-0.8725595765360026,v0,bcc,23.3137745747 +34,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,46.0,1.0,0.342513928262479,-0.342513928262479,v0,bcc,23.438435967199997 +35,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,46.0,1.0,0.33490717744600124,-0.33490717744600124,v0,bcc,23.4402249983 +36,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,16.0,1.0,0.4342393937617776,-0.4342393937617776,v0,bcc,23.4168630625 +37,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,36.0,1.0,0.3639168066042583,-0.3639168066042583,v0,bcc,23.433402226 +38,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,68.0,1.0,0.04084624737757783,-0.04084624737757783,v0,bcc,23.5093851643 +39,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,34.0,1.0,0.37369491665482735,-0.37369491665482735,v0,bcc,23.4311025131 +40,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,10.0,1.0,7.071448201913718,7.071448201913718,v0,bcc,25.1821251119 +41,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,56.0,1.0,0.3204368539287052,-0.3204368539287052,v0,bcc,23.4436282725 +42,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,66.0,1.0,0.3664969091248975,-0.3664969091248975,v0,bcc,23.4327954119 +43,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,64.0,1.0,0.405386948212128,-0.405386948212128,v0,bcc,23.423648866799997 +44,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,42.0,1.0,0.3656351519466495,-0.3656351519466495,v0,bcc,23.4329980885 +45,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,50.0,1.0,0.34203457863299913,-0.34203457863299913,v0,bcc,23.4385487054 +46,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,8.0,1.0,2.943919960742127,-2.943919960742127,v0,bcc,22.826611495999998 +47,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,48.0,1.0,0.3245027994783422,-0.3245027994783422,v0,bcc,23.4426720031 +48,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,36.0,1.0,0.3719095437793627,-0.3719095437793627,v0,bcc,23.4315224148 +49,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,70.0,1.0,0.4042524926947094,-0.4042524926947094,v0,bcc,23.4239156793 +50,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,50.0,1.0,0.3495744894244189,-0.3495744894244189,v0,bcc,23.4367753944 +51,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,10.0,1.0,7.028497193255467,7.028497193255467,v0,bcc,25.1720234677 +52,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,58.0,1.0,0.3924202363426334,-0.3924202363426334,v0,bcc,23.4266985067 +53,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,26.0,1.0,0.5285244910912976,-0.5285244910912976,v0,bcc,23.3946881582 +54,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,24.0,1.0,0.28934181182256663,-0.28934181182256663,v0,bcc,23.4509415129 +55,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,30.0,1.0,0.3999321714450457,-0.3999321714450457,v0,bcc,23.424931775300003 +56,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,60.0,1.0,0.36600040314774784,-0.36600040314774784,v0,bcc,23.4329121851 +57,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,6.0,1.0,3.7358195356220354,-3.7358195356220354,v0,bcc,22.6403647 +58,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,28.0,1.0,0.16514769048873826,-0.16514769048873826,v0,bcc,23.4801507181 +59,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,48.0,1.0,0.3369481297295397,-0.3369481297295397,v0,bcc,23.4397449869 +60,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,52.0,1.0,0.3635681471007737,-0.3635681471007737,v0,bcc,23.433484227199997 +61,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,18.0,1.0,0.21881707229208094,-0.21881707229208094,v0,bcc,23.4675282206 +62,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,30.0,1.0,0.4002449646151863,-0.4002449646151863,v0,bcc,23.424858209499998 +63,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,18.0,1.0,0.2229474814893768,-0.2229474814893768,v0,bcc,23.46655679 +64,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,12.0,1.0,2.24959733886529,2.24959733886529,v0,bcc,24.0480744033 +65,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,32.0,1.0,0.5931100402326717,-0.5931100402326717,v0,bcc,23.3794982882 +66,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,23.5189917898672,0.0125662772105216,40.0,1.0,0.3224274430839808,-0.3224274430839808,v0,bcc,23.443160106 +0,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,28.0,1.0,2.5516717397151627,-2.5516717397151627,B,fcc,43.6586072213 +1,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,12.0,1.0,28.065630631523536,-28.065630631523536,B,fcc,32.2278938391 +2,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,4.0,1.0,17.38955972722317,17.38955972722317,B,fcc,52.592638288500005 +3,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,56.0,1.0,0.3047494915206835,-0.3047494915206835,B,fcc,44.6652688813 +4,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,42.0,1.0,0.6438373806786359,-0.6438373806786359,B,fcc,44.5133513961 +5,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,52.0,1.0,0.7903291097095602,-0.7903291097095602,B,fcc,44.4477204615 +6,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,38.0,1.0,0.2618054495879305,-0.2618054495879305,B,fcc,44.68450858600001 +7,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,58.0,1.0,0.6996167060701026,-0.6996167060701026,B,fcc,44.4883612531 +8,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,22.0,1.0,6.5207777038541455,-6.5207777038541455,B,fcc,41.8803762203 +9,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,10.0,1.0,16.416699949653967,16.416699949653967,B,fcc,52.1567795758 +10,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,68.0,1.0,0.17323017002420035,-0.17323017002420035,B,fcc,44.7241919075 +11,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,30.0,1.0,2.8019369417143465,2.8019369417143465,B,fcc,46.0571203904 +12,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,34.0,1.0,1.781128338852361,-1.781128338852361,B,fcc,44.0038245512 +13,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,54.0,1.0,1.0482032863435948,-1.0482032863435948,B,fcc,44.3321881831 +14,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,36.0,1.0,0.043149582393608985,-0.043149582393608985,B,fcc,44.782470355 +15,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,24.0,1.0,0.2843739573617081,-0.2843739573617081,B,fcc,44.6743974878 +16,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,16.0,1.0,9.407950897241053,-9.407950897241053,B,fcc,40.5868705986 +17,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,18.0,1.0,5.150556636170509,-5.150556636170509,B,fcc,42.494259952 +18,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,26.0,1.0,2.404282944091499,-2.404282944091499,B,fcc,43.7246400579 +19,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,70.0,1.0,0.35484021471771937,-0.35484021471771937,B,fcc,44.6428273346 +20,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,60.0,1.0,0.4886017815076866,-0.4886017815076866,B,fcc,44.5828997421 +21,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,8.0,1.0,1.7320100601060298,1.7320100601060298,B,fcc,45.5777738658 +22,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,46.0,1.0,0.22386652292155407,0.22386652292155407,B,fcc,44.9020983822 +23,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,14.0,1.0,3.4704536630442253,3.4704536630442253,B,fcc,46.3566279292 +24,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,32.0,1.0,0.978171965509492,-0.978171965509492,B,fcc,44.3635634769 +25,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,44.0,1.0,1.6847701808484283,-1.6847701808484283,B,fcc,44.0469947425 +26,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,48.0,1.0,2.723327465639264,-2.723327465639264,B,fcc,43.58170236260001 +27,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,66.0,1.0,0.5007996658299417,-0.5007996658299417,B,fcc,44.5774348701 +28,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,40.0,1.0,0.6064721154475149,-0.6064721154475149,B,fcc,44.5300917083 +29,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,50.0,1.0,0.4882479506517576,-0.4882479506517576,B,fcc,44.5830582647 +30,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,64.0,1.0,1.2269111607276009,-1.2269111607276009,B,fcc,44.252123834799995 +31,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,20.0,1.0,4.846880680191619,4.846880680191619,B,fcc,46.973292038100006 +32,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,44.80180214553061,0.10261829098472802,62.0,1.0,0.07075356336430323,0.07075356336430323,B,fcc,44.833501016999996 +0,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,28.0,1.0,0.024398244871324,0.024398244871324,E0,fcc,-0.7394211622 +1,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,12.0,1.0,0.4265527794037395,0.4265527794037395,E0,fcc,-0.7423940526 +2,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,4.0,1.0,3.1114504375675445,-3.1114504375675445,E0,fcc,-0.7162396893 +3,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,56.0,1.0,0.007014234150175243,0.007014234150175243,E0,fcc,-0.7392926525 +4,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,42.0,1.0,0.008882596934290799,0.008882596934290799,E0,fcc,-0.7393064642 +5,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,52.0,1.0,0.016819658845192254,0.016819658845192254,E0,fcc,-0.7393651381999999 +6,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,38.0,1.0,0.0020066965076203027,-0.0020066965076203027,E0,fcc,-0.7392259661 +7,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,58.0,1.0,0.014129371730538671,0.014129371730538671,E0,fcc,-0.7393452505 +8,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,22.0,1.0,0.07168009130102954,0.07168009130102954,E0,fcc,-0.7397706889 +9,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,10.0,1.0,0.027457329270778732,0.027457329270778732,E0,fcc,-0.7394437762 +10,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,68.0,1.0,0.002515578234396007,0.002515578234396007,E0,fcc,-0.7392593966000001 +11,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,30.0,1.0,0.035073431982903185,-0.035073431982903185,E0,fcc,-0.7389815233 +12,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,34.0,1.0,0.02246453125705691,0.02246453125705691,E0,fcc,-0.7394068674000001 +13,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,54.0,1.0,0.022944902470038924,0.022944902470038924,E0,fcc,-0.7394104184999999 +14,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,36.0,1.0,0.015904990715919564,0.015904990715919564,E0,fcc,-0.7393583765999999 +15,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,24.0,1.0,0.0006169952568310694,0.0006169952568310694,E0,fcc,-0.7392453615000001 +16,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,16.0,1.0,0.12756066496061896,0.12756066496061896,E0,fcc,-0.7401837809 +17,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,18.0,1.0,0.004419225684839838,-0.004419225684839838,E0,fcc,-0.7392081317 +18,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,26.0,1.0,0.04405305828498197,0.04405305828498197,E0,fcc,-0.7395664586 +19,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,70.0,1.0,0.008647977849552884,0.008647977849552884,E0,fcc,-0.7393047298000001 +20,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,60.0,1.0,0.008293911894510023,0.008293911894510023,E0,fcc,-0.7393021124 +21,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,8.0,1.0,1.3164239277857803,1.3164239277857803,E0,fcc,-0.7489723432000001 +22,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,46.0,1.0,0.00217280765156029,0.00217280765156029,E0,fcc,-0.7392568626999999 +23,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,14.0,1.0,0.09616422419756053,0.09616422419756053,E0,fcc,-0.7399516856 +24,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,32.0,1.0,0.011600060579239551,0.011600060579239551,E0,fcc,-0.7393265528 +25,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,44.0,1.0,0.029330521333789064,0.029330521333789064,E0,fcc,-0.7394576236 +26,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,48.0,1.0,0.06028523864244675,0.06028523864244675,E0,fcc,-0.7396864535000001 +27,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,66.0,1.0,0.00816104585147748,0.00816104585147748,E0,fcc,-0.7393011302 +28,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,40.0,1.0,0.018456513844689097,0.018456513844689097,E0,fcc,-0.7393772384999999 +29,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,50.0,1.0,0.007367231441261373,0.007367231441261373,E0,fcc,-0.7392952620000001 +30,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,64.0,1.0,0.027740308781489482,0.027740308781489482,E0,fcc,-0.7394458681 +31,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,20.0,1.0,0.011945176629156812,-0.011945176629156812,E0,fcc,-0.7391524968000001 +32,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-0.7392408004193249,3.6148462371848796e-05,62.0,1.0,0.0008506185428803978,-0.0008506185428803978,E0,fcc,-0.7392345123 +0,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,28.0,1.0,2.0207363004905723,2.0207363004905723,dB,fcc,5.0684683584 +1,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,12.0,1.0,21.472618650066984,21.472618650066984,dB,fcc,6.0348527796 +2,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,4.0,1.0,6.527980812554146,-6.527980812554146,dB,fcc,4.6437615413 +3,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,56.0,1.0,0.22478825990704415,0.22478825990704415,dB,fcc,4.9792442835 +4,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,42.0,1.0,0.4497778208851757,0.4497778208851757,dB,fcc,4.9904219373 +5,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,52.0,1.0,0.7448807448219635,0.7448807448219635,dB,fcc,5.0050828767 +6,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,38.0,1.0,0.28699975970496777,-0.28699975970496777,dB,fcc,4.9538182625000005 +7,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,58.0,1.0,0.6073153969355287,0.6073153969355287,dB,fcc,4.9982485248 +8,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,22.0,1.0,5.171302057454676,5.171302057454676,dB,fcc,5.2249908795 +9,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,10.0,1.0,31.617785584279076,-31.617785584279076,dB,fcc,3.3972808138 +10,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,68.0,1.0,0.1529156628121117,0.1529156628121117,dB,fcc,4.975673597799999 +11,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,30.0,1.0,3.409194354047513,-3.409194354047513,dB,fcc,4.7987052425000005 +12,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,34.0,1.0,1.7806596413103142,1.7806596413103142,dB,fcc,5.056541166000001 +13,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,54.0,1.0,0.8692555353007579,0.8692555353007579,dB,fcc,5.0112619116 +14,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,36.0,1.0,0.4786111519603776,-0.4786111519603776,dB,fcc,4.9442988617 +15,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,24.0,1.0,0.1576515700353858,0.1576515700353858,dB,fcc,4.9759088813000005 +16,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,16.0,1.0,4.121815950899954,4.121815950899954,dB,fcc,5.1728516055 +17,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,18.0,1.0,5.520050915184876,5.520050915184876,dB,fcc,5.24231699 +18,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,26.0,1.0,2.2625171081028848,2.2625171081028848,dB,fcc,5.0804802142000005 +19,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,70.0,1.0,0.2435641578929008,0.2435641578929008,dB,fcc,4.9801770845 +20,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,60.0,1.0,0.5067960718238625,0.5067960718238625,dB,fcc,4.9932546477 +21,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,8.0,1.0,2.072349928332014,-2.072349928332014,dB,fcc,4.865120698 +22,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,46.0,1.0,0.4741908195795914,-0.4741908195795914,dB,fcc,4.9445184672 +23,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,14.0,1.0,2.8936374392688937,-2.8936374392688937,dB,fcc,4.8243185051 +24,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,32.0,1.0,0.03548799746182065,0.03548799746182065,dB,fcc,4.9698397014 +25,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,44.0,1.0,1.7076588893142233,1.7076588893142233,dB,fcc,5.0529144327 +26,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,48.0,1.0,2.461531618855732,2.461531618855732,dB,fcc,5.0903674076 +27,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,66.0,1.0,0.5614582882505059,0.5614582882505059,dB,fcc,4.9959703085000005 +28,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,40.0,1.0,0.3532014240850209,0.3532014240850209,dB,fcc,4.985623947900001 +29,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,50.0,1.0,0.4750549913759174,0.4750549913759174,dB,fcc,4.9916777265 +30,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,20.0,1.0,5.735483666709904,-5.735483666709904,dB,fcc,4.6831334068 +31,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,64.0,1.0,1.1190775936769417,1.1190775936769417,dB,fcc,5.0236732629 +32,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,4.96807663049147,0.0108760929690411,62.0,1.0,0.1956214892463968,-0.1956214892463968,dB,fcc,4.958358005 +0,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,28.0,1.0,0.16203061866829144,0.16203061866829144,v0,fcc,22.9345347991 +1,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,12.0,1.0,2.480945973420777,2.480945973420777,v0,fcc,23.4655069107 +2,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,4.0,1.0,1.6982092820954888,-1.6982092820954888,v0,fcc,22.508587596599998 +3,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,56.0,1.0,0.017666934165109928,0.017666934165109928,v0,fcc,22.9014792198 +4,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,42.0,1.0,0.041885055345277165,0.041885055345277165,v0,fcc,22.9070245481 +5,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,52.0,1.0,0.04705119668159923,0.04705119668159923,v0,fcc,22.908207461900002 +6,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,38.0,1.0,0.028313428902603237,0.028313428902603237,v0,fcc,22.903916993899998 +7,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,58.0,1.0,0.042740162517846916,0.042740162517846916,v0,fcc,22.9072203457 +8,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,22.0,1.0,0.4602948764160932,0.4602948764160932,v0,fcc,23.0028296605 +9,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,10.0,1.0,0.11005075319655573,-0.11005075319655573,v0,fcc,22.8722351467 +10,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,68.0,1.0,0.009198026668152356,0.009198026668152356,v0,fcc,22.8995400573 +11,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,30.0,1.0,0.14426114427679862,-0.14426114427679862,v0,fcc,22.864401845 +12,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,34.0,1.0,0.09719722364457534,0.09719722364457534,v0,fcc,22.9196896153 +13,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,54.0,1.0,0.0653182483958159,0.0653182483958159,v0,fcc,22.912390148000004 +14,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,36.0,1.0,0.01808228245360808,0.01808228245360808,v0,fcc,22.9015743239 +15,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,24.0,1.0,0.007112964205948188,0.007112964205948188,v0,fcc,22.8990626315 +16,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,16.0,1.0,0.9116999331891772,0.9116999331891772,v0,fcc,23.1061898352 +17,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,18.0,1.0,0.2532004394872733,0.2532004394872733,v0,fcc,22.9554103486 +18,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,26.0,1.0,0.15357038637924442,0.15357038637924442,v0,fcc,22.932597623000003 +19,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,70.0,1.0,0.02228702217380217,0.02228702217380217,v0,fcc,22.9025371014 +20,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,60.0,1.0,0.025655601822691058,0.025655601822691058,v0,fcc,22.903308419699997 +21,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,8.0,1.0,0.11697814210746227,-0.11697814210746227,v0,fcc,22.870648952399996 +22,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,46.0,1.0,0.005841910157251835,-0.005841910157251835,v0,fcc,22.8960962977 +23,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,14.0,1.0,0.2695244373978503,-0.2695244373978503,v0,fcc,22.8357197652 +24,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,32.0,1.0,0.08727577085017273,0.08727577085017273,v0,fcc,22.917417857199997 +25,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,44.0,1.0,0.09583323281159413,0.09583323281159413,v0,fcc,22.9193772964 +26,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,48.0,1.0,0.1703451001274544,0.1703451001274544,v0,fcc,22.936438602 +27,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,66.0,1.0,0.02479677239897418,0.02479677239897418,v0,fcc,22.9031117698 +28,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,40.0,1.0,0.041481904930160164,0.041481904930160164,v0,fcc,22.906932237 +29,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,50.0,1.0,0.0249916776451528,0.0249916776451528,v0,fcc,22.9031563981 +30,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,64.0,1.0,0.07478178306603282,0.07478178306603282,v0,fcc,22.9145570546 +31,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,20.0,1.0,0.2442765270257405,-0.2442765270257405,v0,fcc,22.841500888800002 +32,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,22.897433945219397,0.00257758972604232,62.0,1.0,0.0025015341053908715,-0.0025015341053908715,v0,fcc,22.8968611581 +0,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,30.0,1.0,13.938892832548767,13.938892832548767,B,hcp,49.519186022 +1,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,12.0,1.0,13.855599798311873,13.855599798311873,B,hcp,49.4829858874 +2,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,34.0,1.0,0.1952150462247497,0.1952150462247497,B,hcp,43.5460216353 +3,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,48.0,1.0,0.3660667454245953,0.3660667454245953,B,hcp,43.6202757979 +4,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,34.0,1.0,0.19602635509654748,0.19602635509654748,B,hcp,43.5463742397 +5,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,32.0,1.0,0.18656873552154374,-0.18656873552154374,B,hcp,43.380093903 +6,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,8.0,1.0,3.552884065975593,3.552884065975593,B,hcp,45.005304173999995 +7,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,46.0,1.0,0.29876858081613283,0.29876858081613283,B,hcp,43.59102722220001 +8,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,18.0,1.0,11.722402596806425,11.722402596806425,B,hcp,48.5558732359 +9,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,28.0,1.0,13.537198880337654,13.537198880337654,B,hcp,49.3446050949 +10,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,16.0,1.0,14.291910970509855,14.291910970509855,B,hcp,49.672611866400004 +11,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,16.0,1.0,14.028340852842751,14.028340852842751,B,hcp,49.5580611861 +12,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,34.0,1.0,0.1952150462247497,0.1952150462247497,B,hcp,43.5460216353 +13,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,32.0,1.0,14.209853695895463,14.209853695895463,B,hcp,49.6369488075 +14,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,22.0,1.0,13.719847572469444,13.719847572469444,B,hcp,49.4239863697 +15,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,12.0,1.0,13.748320252963504,13.748320252963504,B,hcp,49.4363609323 +16,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,20.0,1.0,14.066679487991088,14.066679487991088,B,hcp,49.5747236089 +17,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,6.0,1.0,8.208991178546574,8.208991178546574,B,hcp,47.028903214799996 +18,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,26.0,1.0,13.785042025159225,13.785042025159225,B,hcp,49.4523206474 +19,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,10.0,1.0,13.836225335819199,13.836225335819199,B,hcp,49.47456551760001 +20,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,48.0,1.0,0.3660667454245953,0.3660667454245953,B,hcp,43.6202757979 +21,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,14.0,1.0,11.788291915139096,11.788291915139096,B,hcp,48.5845095104 +22,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,10.0,1.0,14.16332503578198,14.16332503578198,B,hcp,49.6167269033 +23,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,34.0,1.0,0.19602635509654748,0.19602635509654748,B,hcp,43.5463742397 +24,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,4.0,1.0,12.363546907231731,12.363546907231731,B,hcp,48.83452211149999 +25,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,18.0,1.0,11.823130130972118,11.823130130972118,B,hcp,48.5996506097 +26,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,8.0,1.0,3.5336033844180976,3.5336033844180976,B,hcp,44.9969245625 +27,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,14.0,1.0,11.626373097422242,11.626373097422242,B,hcp,48.5141376834 +28,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,26.0,1.0,13.981960425707907,13.981960425707907,B,hcp,49.537903705699996 +29,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,4.0,1.0,12.471178394713199,12.471178394713199,B,hcp,48.8813000248 +30,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,6.0,1.0,7.955810122144946,7.955810122144946,B,hcp,46.918867743 +31,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,32.0,1.0,0.18656873552154374,-0.18656873552154374,B,hcp,43.380093903 +32,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,46.0,1.0,0.29876858081613283,0.29876858081613283,B,hcp,43.59102722220001 +33,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,43.4611788748696,0.113720875517381,20.0,1.0,13.776900646596554,13.776900646596554,B,hcp,49.4487823083 +0,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,30.0,1.0,0.2328882491938511,-0.2328882491938511,E0,hcp,-1.4883268516 +1,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,12.0,1.0,0.11076580785899028,-0.11076580785899028,E0,hcp,-1.4901486755000002 +2,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,34.0,1.0,0.0068787241318942465,0.0068787241318942465,E0,hcp,-1.4919036979 +3,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,48.0,1.0,0.0002531918690796599,-0.0002531918690796599,E0,hcp,-1.4917973038999999 +4,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,34.0,1.0,0.006786674325964743,0.006786674325964743,E0,hcp,-1.4919023247 +5,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,8.0,1.0,0.6730075106382124,-0.6730075106382124,E0,hcp,-1.4817611477000001 +6,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,32.0,1.0,0.014425309230439737,-0.014425309230439737,E0,hcp,-1.4915858841 +7,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,46.0,1.0,0.003761226597438047,-0.003761226597438047,E0,hcp,-1.491744971 +8,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,18.0,1.0,0.11490694978376065,-0.11490694978376065,E0,hcp,-1.4900868979 +9,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,28.0,1.0,0.22526872796905265,-0.22526872796905265,E0,hcp,-1.4884405197 +10,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,16.0,1.0,0.13337834677536733,-0.13337834677536733,E0,hcp,-1.4898113413999998 +11,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,16.0,1.0,0.12896909269739115,-0.12896909269739115,E0,hcp,-1.4898771187 +12,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,32.0,1.0,0.23898663597995615,-0.23898663597995615,E0,hcp,-1.4882358758 +13,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,34.0,1.0,0.0068787241318942465,0.0068787241318942465,E0,hcp,-1.4919036979 +14,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,22.0,1.0,0.2628196593316616,-0.2628196593316616,E0,hcp,-1.4878803344999998 +15,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,12.0,1.0,0.10927378588079392,-0.10927378588079392,E0,hcp,-1.4901709335 +16,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,20.0,1.0,0.2702755059197237,-0.2702755059197237,E0,hcp,-1.4877691081 +17,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,6.0,1.0,3.2010305010920237,-3.2010305010920237,E0,hcp,-1.4440480734 +18,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,26.0,1.0,0.21913946575282334,-0.21913946575282334,E0,hcp,-1.4885319561 +19,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,10.0,1.0,0.5683489634669254,0.5683489634669254,E0,hcp,-1.5002797170000002 +20,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,48.0,1.0,0.0002531918690796599,-0.0002531918690796599,E0,hcp,-1.4917973038999999 +21,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,14.0,1.0,0.7150574131340085,-0.7150574131340085,E0,hcp,-1.4811338468000002 +22,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,10.0,1.0,0.5624117710940962,0.5624117710940962,E0,hcp,-1.5001911459 +23,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,34.0,1.0,0.006786674325964743,0.006786674325964743,E0,hcp,-1.4919023247 +24,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,4.0,1.0,8.39684411512778,8.39684411512778,E0,hcp,-1.6170652923 +25,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,18.0,1.0,0.11675746459777996,-0.11675746459777996,E0,hcp,-1.4900592919 +26,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,8.0,1.0,0.6720270515015246,-0.6720270515015246,E0,hcp,-1.4817757742 +27,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,14.0,1.0,0.7125252457773538,-0.7125252457773538,E0,hcp,-1.4811716217 +28,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,26.0,1.0,0.22199548996021756,-0.22199548996021756,E0,hcp,-1.4884893499 +29,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,4.0,1.0,8.393325080273339,8.393325080273339,E0,hcp,-1.6170127953 +30,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,6.0,1.0,3.1967662998651165,-3.1967662998651165,E0,hcp,-1.4441116868000001 +31,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,32.0,1.0,0.014425309230439737,-0.014425309230439737,E0,hcp,-1.4915858841 +32,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,46.0,1.0,0.003761226597438047,-0.003761226597438047,E0,hcp,-1.491744971 +33,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,-1.49180108101904,4.49498234145314e-05,20.0,1.0,0.2642376969151485,-0.2642376969151485,E0,hcp,-1.4878591802 +0,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,30.0,1.0,32.18349137418852,-32.18349137418852,dB,hcp,4.9508689988 +1,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,12.0,1.0,32.038545686149604,-32.038545686149604,dB,hcp,4.961450598 +2,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,34.0,1.0,5.4274296563159545,-5.4274296563159545,dB,hcp,6.9041656101 +3,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,48.0,1.0,6.03662156697988,-6.03662156697988,dB,hcp,6.859692230299999 +4,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,34.0,1.0,5.741490752357838,-5.741490752357838,dB,hcp,6.881237928099999 +5,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,32.0,1.0,5.8815146369773,-5.8815146369773,dB,hcp,6.8710156397 +6,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,8.0,1.0,25.299426564555873,-25.299426564555873,dB,hcp,5.453432515299999 +7,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,46.0,1.0,6.2756944064993645,-6.2756944064993645,dB,hcp,6.8422389828 +8,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,18.0,1.0,30.80021809632529,-30.80021809632529,dB,hcp,5.051853330299999 +9,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,28.0,1.0,31.940053364594498,-31.940053364594498,dB,hcp,4.9686409206999995 +10,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,16.0,1.0,32.54361093858437,-32.54361093858437,dB,hcp,4.9245788694 +11,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,16.0,1.0,32.346853643630425,-32.346853643630425,dB,hcp,4.9389429175 +12,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,34.0,1.0,5.4274296563159545,-5.4274296563159545,dB,hcp,6.9041656101 +13,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,32.0,1.0,32.34168473146416,-32.34168473146416,dB,hcp,4.9393202682 +14,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,22.0,1.0,31.969254751985183,-31.969254751985183,dB,hcp,4.9665091058 +15,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,12.0,1.0,31.955029047206914,-31.955029047206914,dB,hcp,4.9675476376 +16,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,20.0,1.0,32.37814255126235,-32.37814255126235,dB,hcp,4.9366587055 +17,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,6.0,1.0,31.514882552386137,-31.514882552386137,dB,hcp,4.9996800443 +18,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,26.0,1.0,32.10003249929028,-32.10003249929028,dB,hcp,4.9569618214 +19,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,10.0,1.0,31.747164867541777,-31.747164867541777,dB,hcp,4.982722531499999 +20,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,48.0,1.0,6.03662156697988,-6.03662156697988,dB,hcp,6.859692230299999 +21,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,14.0,1.0,30.441392660212173,-30.441392660212173,dB,hcp,5.0780489832999995 +22,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,34.0,1.0,5.741490752357838,-5.741490752357838,dB,hcp,6.881237928099999 +23,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,10.0,1.0,31.977631316470053,-31.977631316470053,dB,hcp,4.9658975839999995 +24,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,4.0,1.0,28.06949109715639,-28.06949109715639,dB,hcp,5.2512070263 +25,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,18.0,1.0,30.87349823019261,-30.87349823019261,dB,hcp,5.0465035954 +26,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,8.0,1.0,25.29730734600416,-25.29730734600416,dB,hcp,5.4535872265 +27,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,14.0,1.0,30.313122772387924,-30.313122772387924,dB,hcp,5.0874131842 +28,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,26.0,1.0,32.254057512986776,-32.254057512986776,dB,hcp,4.9457173961 +29,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,4.0,1.0,28.0870167109798,-28.0870167109798,dB,hcp,5.249927588299999 +30,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,6.0,1.0,31.328313960945806,-31.328313960945806,dB,hcp,5.0133002774 +31,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,32.0,1.0,5.8815146369773,-5.8815146369773,dB,hcp,6.8710156397 +32,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,46.0,1.0,6.2756944064993645,-6.2756944064993645,dB,hcp,6.8422389828 +33,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,7.30038909274616,0.108126856330785,20.0,1.0,32.18016407208292,-32.18016407208292,dB,hcp,4.9511119048 +0,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,30.0,1.0,1.1626237154777277,-1.1626237154777277,v0,hcp,45.5125424401 +1,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,12.0,1.0,0.8722970737569238,-0.8722970737569238,v0,hcp,45.6462317801 +2,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,34.0,1.0,0.06603375567166749,-0.06603375567166749,v0,hcp,46.0174991575 +3,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,48.0,1.0,0.036992610549385685,-0.036992610549385685,v0,hcp,46.0308719968 +4,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,34.0,1.0,0.06567657765175011,-0.06567657765175011,v0,hcp,46.0176636305 +5,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,8.0,1.0,2.1445936158312677,-2.1445936158312677,v0,hcp,45.060365860299996 +6,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,32.0,1.0,0.04027061604549586,-0.04027061604549586,v0,hcp,46.02936254390001 +7,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,46.0,1.0,0.043892539240949775,-0.043892539240949775,v0,hcp,46.0276947241 +8,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,18.0,1.0,0.9939601074926054,-0.9939601074926054,v0,hcp,45.590208500299994 +9,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,28.0,1.0,1.1771369397134486,-1.1771369397134486,v0,hcp,45.5058594042 +10,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,16.0,1.0,1.4606226573797596,-1.4606226573797596,v0,hcp,45.375320166499996 +11,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,16.0,1.0,1.4487232242937196,-1.4487232242937196,v0,hcp,45.3807996063 +12,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,32.0,1.0,1.2007318910769804,-1.2007318910769804,v0,hcp,45.4949944231 +13,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,34.0,1.0,0.06603375567166749,-0.06603375567166749,v0,hcp,46.0174991575 +14,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,22.0,1.0,1.3068138570215593,-1.3068138570215593,v0,hcp,45.44614589880001 +15,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,12.0,1.0,0.8677753205081487,-0.8677753205081487,v0,hcp,45.648313952799995 +16,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,20.0,1.0,1.288725812492015,-1.288725812492015,v0,hcp,45.4544750646 +17,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,6.0,1.0,0.2766420042361117,-0.2766420042361117,v0,hcp,45.920518468500006 +18,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,26.0,1.0,1.1926380112507482,-1.1926380112507482,v0,hcp,45.498721485299995 +19,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,10.0,1.0,1.5778225153398613,-1.5778225153398613,v0,hcp,45.3213520857 +20,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,48.0,1.0,0.036992610549385685,-0.036992610549385685,v0,hcp,46.0308719968 +21,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,14.0,1.0,1.935212823725024,-1.935212823725024,v0,hcp,45.1567813313 +22,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,10.0,1.0,1.5932268615239982,-1.5932268615239982,v0,hcp,45.314258706800004 +23,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,34.0,1.0,0.06567657765175011,-0.06567657765175011,v0,hcp,46.0176636305 +24,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,4.0,1.0,1.807310413371316,-1.807310413371316,v0,hcp,45.2156777134 +25,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,18.0,1.0,0.9989817924829232,-0.9989817924829232,v0,hcp,45.587896119499995 +26,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,8.0,1.0,2.143011184276306,-2.143011184276306,v0,hcp,45.061094536899994 +27,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,14.0,1.0,1.9280163147740852,-1.9280163147740852,v0,hcp,45.160095173 +28,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,26.0,1.0,1.2007294668625474,-1.2007294668625474,v0,hcp,45.494995539399994 +29,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,4.0,1.0,1.8148099760572711,-1.8148099760572711,v0,hcp,45.2122243218 +30,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,6.0,1.0,0.2642702497844133,-0.2642702497844133,v0,hcp,45.9262154024 +31,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,32.0,1.0,0.04027061604549586,-0.04027061604549586,v0,hcp,46.02936254390001 +32,TetraBloechl,allKp_with_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,46.0,1.0,0.043892539240949775,-0.043892539240949775,v0,hcp,46.0276947241 +33,TetraBloechl,allKp_without_spin,VASP,Cd,LDA,46.0479063194509,0.00865071102982535,20.0,1.0,1.27412995279456,-1.27412995279456,v0,hcp,45.4611961524 +0,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,8.06913725448799,0.113372054484595,64.0,1.0,1.5897126008194236,1.5897126008194236,B,bcc,8.1974133462 +1,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,8.06913725448799,0.113372054484595,54.0,1.0,1.9850871990424883,1.9850871990424883,B,bcc,8.229316665199999 +2,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,8.06913725448799,0.113372054484595,48.0,1.0,8.593333986558994,8.593333986558994,B,bcc,8.762545168599999 +3,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,8.06913725448799,0.113372054484595,54.0,1.0,1.9850871990424883,1.9850871990424883,B,bcc,8.229316665199999 +4,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,8.06913725448799,0.113372054484595,48.0,1.0,8.593333986558994,8.593333986558994,B,bcc,8.762545168599999 +5,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,8.06913725448799,0.113372054484595,64.0,1.0,1.5897126008194236,1.5897126008194236,B,bcc,8.1974133462 +0,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,-0.18078719077552,3.13388337444026e-06,64.0,1.0,0.006051825039777311,0.006051825039777311,E0,bcc,-0.1807981317000001 +1,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,-0.18078719077552,3.13388337444026e-06,54.0,1.0,0.008693715750870709,0.008693715750870709,E0,bcc,-0.1808029079 +2,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,-0.18078719077552,3.13388337444026e-06,48.0,1.0,0.017291116890482527,0.017291116890482527,E0,bcc,-0.1808184509 +3,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,-0.18078719077552,3.13388337444026e-06,54.0,1.0,0.008693715750870709,0.008693715750870709,E0,bcc,-0.1808029079 +4,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,-0.18078719077552,3.13388337444026e-06,48.0,1.0,0.017291116890482527,0.017291116890482527,E0,bcc,-0.1808184509 +5,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,-0.18078719077552,3.13388337444026e-06,64.0,1.0,0.006051825039777311,0.006051825039777311,E0,bcc,-0.1807981317000001 +0,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,11.6461784085936,0.93730583830448,64.0,1.0,7.695958099287242,-7.695958099287242,dB,bcc,10.7498933981 +1,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,11.6461784085936,0.93730583830448,54.0,1.0,6.706908890535598,-6.706908890535598,dB,bcc,10.8650798335 +2,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,11.6461784085936,0.93730583830448,48.0,1.0,25.514239440991286,-25.514239440991286,dB,bcc,8.674744563700001 +3,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,11.6461784085936,0.93730583830448,54.0,1.0,6.706908890535598,-6.706908890535598,dB,bcc,10.8650798335 +4,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,11.6461784085936,0.93730583830448,48.0,1.0,25.514239440991286,-25.514239440991286,dB,bcc,8.674744563700001 +5,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,11.6461784085936,0.93730583830448,64.0,1.0,7.695958099287242,-7.695958099287242,dB,bcc,10.7498933981 +0,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,29.7646251360017,0.0040901113354275785,64.0,1.0,0.014077018549891625,-0.014077018549891625,v0,bcc,29.7604351642 +1,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,29.7646251360017,0.0040901113354275785,54.0,1.0,0.013837869561204677,-0.013837869561204677,v0,bcc,29.760506346 +2,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,29.7646251360017,0.0040901113354275785,48.0,1.0,0.06102258744638155,-0.06102258744638155,v0,bcc,29.746461991599997 +3,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,29.7646251360017,0.0040901113354275785,54.0,1.0,0.013837869561204677,-0.013837869561204677,v0,bcc,29.760506346 +4,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,29.7646251360017,0.0040901113354275785,48.0,1.0,0.06102258744638155,-0.06102258744638155,v0,bcc,29.746461991599997 +5,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,29.7646251360017,0.0040901113354275785,64.0,1.0,0.014077018549891625,-0.014077018549891625,v0,bcc,29.7604351642 +0,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,18.11242644061869,0.00010660047111366,66.0,1.0,63.45704351595472,-63.45704351595472,B,fcc,6.6188161124 +1,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,18.11242644061869,0.00010660047111366,64.0,1.0,63.45177671526887,-63.45177671526887,B,fcc,6.619770057799999 +2,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,18.11242644061869,0.00010660047111366,66.0,1.0,63.45704351595472,-63.45704351595472,B,fcc,6.6188161124 +3,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,18.11242644061869,0.00010660047111366,64.0,1.0,63.45177671526887,-63.45177671526887,B,fcc,6.619770057799999 +0,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,-24.852807144664602,0.0190182513319773,66.0,1.0,99.2942939158579,-99.2942939158579,E0,fcc,-0.1753877721 +1,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,-24.852807144664602,0.0190182513319773,64.0,1.0,99.29429326160583,-99.29429326160583,E0,fcc,-0.1753879347 +2,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,-24.852807144664602,0.0190182513319773,66.0,1.0,99.2942939158579,-99.2942939158579,E0,fcc,-0.1753877721 +3,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,-24.852807144664602,0.0190182513319773,64.0,1.0,99.29429326160583,-99.29429326160583,E0,fcc,-0.1753879347 +0,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,3.68813320347922,0.00572837190625391,66.0,1.0,98.55938405618544,98.55938405618544,dB,fcc,7.323134572000001 +1,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,3.68813320347922,0.00572837190625391,64.0,1.0,98.11747396235731,98.11747396235731,dB,fcc,7.3068363390999975 +2,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,3.68813320347922,0.00572837190625391,66.0,1.0,98.55938405618544,98.55938405618544,dB,fcc,7.323134572000001 +3,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,3.68813320347922,0.00572837190625391,64.0,1.0,98.11747396235731,98.11747396235731,dB,fcc,7.3068363390999975 +0,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,63.690061064099204,0.000160810339079997,66.0,2.0,48.30591188715536,-48.30591188715536,v0,fcc,32.9239962856 +1,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,63.690061064099204,0.000160810339079997,64.0,2.0,48.30568776003472,-48.30568776003472,v0,fcc,32.9241390323 +2,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,63.690061064099204,0.000160810339079997,66.0,2.0,48.30591188715536,-48.30591188715536,v0,fcc,32.9239962856 +3,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,63.690061064099204,0.000160810339079997,64.0,2.0,48.30568776003472,-48.30568776003472,v0,fcc,32.9241390323 +0,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.66131452025851,0.00045069146095579103,24.0,1.0,0.013587497794768585,0.013587497794768585,B,hcp,7.6623555012 +1,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.66131452025851,0.00045069146095579103,20.0,1.0,0.009683206968315016,0.009683206968315016,B,hcp,7.6620563812 +2,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.66131452025851,0.00045069146095579103,12.0,1.0,0.3213016196685145,0.3213016196685145,B,hcp,7.6859304479 +3,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,7.66131452025851,0.00045069146095579103,10.0,1.0,0.4828534404072688,0.4828534404072688,B,hcp,7.698307441 +4,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.66131452025851,0.00045069146095579103,18.0,1.0,0.017363442500278888,0.017363442500278888,B,hcp,7.662644788200001 +5,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,7.66131452025851,0.00045069146095579103,12.0,1.0,0.13672694305644034,0.13672694305644034,B,hcp,7.671789601399999 +6,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,7.66131452025851,0.00045069146095579103,16.0,1.0,0.07752287842751335,0.07752287842751335,B,hcp,7.667253791799999 +7,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.66131452025851,0.00045069146095579103,26.0,1.0,0.0049547745038470295,-0.0049547745038470295,B,hcp,7.660934919400001 +8,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.66131452025851,0.00045069146095579103,28.0,1.0,0.01416019455435771,0.01416019455435771,B,hcp,7.6623993773 +9,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.66131452025851,0.00045069146095579103,16.0,1.0,0.027738353984411775,0.027738353984411775,B,hcp,7.6634396427999985 +10,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,7.66131452025851,0.00045069146095579103,14.0,1.0,0.12225289559283113,0.12225289559283113,B,hcp,7.6706806991 +11,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.66131452025851,0.00045069146095579103,14.0,1.0,0.18077427058853288,0.18077427058853288,B,hcp,7.675164205700001 +12,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.66131452025851,0.00045069146095579103,22.0,1.0,0.011857937121745987,-0.011857937121745987,B,hcp,7.660406046399999 +13,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.66131452025851,0.00045069146095579103,24.0,1.0,0.013587497794768585,0.013587497794768585,B,hcp,7.6623555012 +14,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.66131452025851,0.00045069146095579103,20.0,1.0,0.009683206968315016,0.009683206968315016,B,hcp,7.6620563812 +15,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.66131452025851,0.00045069146095579103,12.0,1.0,0.3213016196685145,0.3213016196685145,B,hcp,7.6859304479 +16,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,7.66131452025851,0.00045069146095579103,10.0,1.0,0.4828534404072688,0.4828534404072688,B,hcp,7.698307441 +17,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.66131452025851,0.00045069146095579103,18.0,1.0,0.017363442500278888,0.017363442500278888,B,hcp,7.662644788200001 +18,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,7.66131452025851,0.00045069146095579103,12.0,1.0,0.13672694305644034,0.13672694305644034,B,hcp,7.671789601399999 +19,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,7.66131452025851,0.00045069146095579103,16.0,1.0,0.07752287842751335,0.07752287842751335,B,hcp,7.667253791799999 +20,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.66131452025851,0.00045069146095579103,26.0,1.0,0.0049547745038470295,-0.0049547745038470295,B,hcp,7.660934919400001 +21,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.66131452025851,0.00045069146095579103,28.0,1.0,0.01416019455435771,0.01416019455435771,B,hcp,7.6623993773 +22,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.66131452025851,0.00045069146095579103,16.0,1.0,0.027738353984411775,0.027738353984411775,B,hcp,7.6634396427999985 +23,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,7.66131452025851,0.00045069146095579103,14.0,1.0,0.12225289559283113,0.12225289559283113,B,hcp,7.6706806991 +24,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.66131452025851,0.00045069146095579103,14.0,1.0,0.18077427058853288,0.18077427058853288,B,hcp,7.675164205700001 +25,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.66131452025851,0.00045069146095579103,22.0,1.0,0.011857937121745987,-0.011857937121745987,B,hcp,7.660406046399999 +0,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,-0.37824292230027706,2.58499505368907e-06,24.0,1.0,0.0032769946365881963,-0.0032769946365881963,E0,hcp,-0.37823052729999995 +1,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,-0.37824292230027706,2.58499505368907e-06,20.0,1.0,0.003128280684045007,-0.003128280684045007,E0,hcp,-0.3782310898 +2,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,-0.37824292230027706,2.58499505368907e-06,12.0,1.0,0.024153789771249882,-0.024153789771249882,E0,hcp,-0.37815156229999997 +3,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,-0.37824292230027706,2.58499505368907e-06,10.0,1.0,0.03655925653177916,-0.03655925653177916,E0,hcp,-0.3781046395 +4,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,-0.37824292230027706,2.58499505368907e-06,18.0,1.0,0.0016005852112774806,-0.0016005852112774806,E0,hcp,-0.3782368682 +5,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,-0.37824292230027706,2.58499505368907e-06,12.0,1.0,0.014361088357368696,-0.014361088357368696,E0,hcp,-0.3781886025 +6,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,-0.37824292230027706,2.58499505368907e-06,16.0,1.0,0.0018620309493720733,-0.0018620309493720733,E0,hcp,-0.3782358793 +7,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,-0.37824292230027706,2.58499505368907e-06,26.0,1.0,0.0020850886591604195,-0.0020850886591604195,E0,hcp,-0.3782350356000001 +8,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,-0.37824292230027706,2.58499505368907e-06,28.0,1.0,0.0009856100556660864,-0.0009856100556660864,E0,hcp,-0.37823919429999997 +9,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,-0.37824292230027706,2.58499505368907e-06,16.0,1.0,0.007890484796263338,-0.007890484796263338,E0,hcp,-0.3782130771 +10,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,-0.37824292230027706,2.58499505368907e-06,14.0,1.0,0.004520322594023131,-0.004520322594023131,E0,hcp,-0.3782258245 +11,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,-0.37824292230027706,2.58499505368907e-06,14.0,1.0,0.06104032267754037,-0.06104032267754037,E0,hcp,-0.37801204159999996 +12,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,-0.37824292230027706,2.58499505368907e-06,22.0,1.0,0.0010597423086350225,-0.0010597423086350225,E0,hcp,-0.3782389139 +13,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,-0.37824292230027706,2.58499505368907e-06,24.0,1.0,0.0032769946365881963,-0.0032769946365881963,E0,hcp,-0.37823052729999995 +14,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,-0.37824292230027706,2.58499505368907e-06,20.0,1.0,0.003128280684045007,-0.003128280684045007,E0,hcp,-0.3782310898 +15,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,-0.37824292230027706,2.58499505368907e-06,12.0,1.0,0.024153789771249882,-0.024153789771249882,E0,hcp,-0.37815156229999997 +16,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,-0.37824292230027706,2.58499505368907e-06,10.0,1.0,0.03655925653177916,-0.03655925653177916,E0,hcp,-0.3781046395 +17,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,-0.37824292230027706,2.58499505368907e-06,18.0,1.0,0.0016005852112774806,-0.0016005852112774806,E0,hcp,-0.3782368682 +18,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,-0.37824292230027706,2.58499505368907e-06,12.0,1.0,0.014361088357368696,-0.014361088357368696,E0,hcp,-0.3781886025 +19,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,-0.37824292230027706,2.58499505368907e-06,16.0,1.0,0.0018620309493720733,-0.0018620309493720733,E0,hcp,-0.3782358793 +20,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,-0.37824292230027706,2.58499505368907e-06,26.0,1.0,0.0020850886591604195,-0.0020850886591604195,E0,hcp,-0.3782350356000001 +21,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,-0.37824292230027706,2.58499505368907e-06,28.0,1.0,0.0009856100556660864,-0.0009856100556660864,E0,hcp,-0.37823919429999997 +22,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,-0.37824292230027706,2.58499505368907e-06,16.0,1.0,0.007890484796263338,-0.007890484796263338,E0,hcp,-0.3782130771 +23,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,-0.37824292230027706,2.58499505368907e-06,14.0,1.0,0.004520322594023131,-0.004520322594023131,E0,hcp,-0.3782258245 +24,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,-0.37824292230027706,2.58499505368907e-06,14.0,1.0,0.06104032267754037,-0.06104032267754037,E0,hcp,-0.37801204159999996 +25,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,-0.37824292230027706,2.58499505368907e-06,22.0,1.0,0.0010597423086350225,-0.0010597423086350225,E0,hcp,-0.3782389139 +0,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.73048639909196,0.0059412084561941214,24.0,1.0,0.2106675164702794,0.2106675164702794,dB,hcp,7.7467720228 +1,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.73048639909196,0.0059412084561941214,20.0,1.0,0.1813972144573826,-0.1813972144573826,dB,hcp,7.716463512100001 +2,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.73048639909196,0.0059412084561941214,12.0,1.0,1.8047748044463032,-1.8047748044463032,dB,hcp,7.5909685283 +3,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,7.73048639909196,0.0059412084561941214,10.0,1.0,0.9004217873821633,0.9004217873821633,dB,hcp,7.800093382899999 +4,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.73048639909196,0.0059412084561941214,18.0,1.0,0.3283791730235922,0.3283791730235922,dB,hcp,7.7558717064 +5,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,7.73048639909196,0.0059412084561941214,12.0,1.0,1.0384076350149178,-1.0384076350149178,dB,hcp,7.6502124381 +6,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,7.73048639909196,0.0059412084561941214,16.0,1.0,0.07809044063086466,-0.07809044063086466,dB,hcp,7.7244496282 +7,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.73048639909196,0.0059412084561941214,26.0,1.0,0.06898731744210845,-0.06898731744210845,dB,hcp,7.7251533439 +8,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.73048639909196,0.0059412084561941214,28.0,1.0,0.02204776672577104,0.02204776672577104,dB,hcp,7.7321907987000005 +9,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.73048639909196,0.0059412084561941214,16.0,1.0,0.4302832949278246,-0.4302832949278246,dB,hcp,7.6972234075 +10,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,7.73048639909196,0.0059412084561941214,14.0,1.0,0.7138983779147773,0.7138983779147773,dB,hcp,7.7856742161 +11,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.73048639909196,0.0059412084561941214,14.0,1.0,2.9677809823054453,-2.9677809823054453,dB,hcp,7.5010624939 +12,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.73048639909196,0.0059412084561941214,22.0,1.0,0.4671755416616749,0.4671755416616749,dB,hcp,7.7666013408 +13,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.73048639909196,0.0059412084561941214,24.0,1.0,0.2106675164702794,0.2106675164702794,dB,hcp,7.7467720228 +14,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.73048639909196,0.0059412084561941214,20.0,1.0,0.1813972144573826,-0.1813972144573826,dB,hcp,7.716463512100001 +15,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.73048639909196,0.0059412084561941214,12.0,1.0,1.8047748044463032,-1.8047748044463032,dB,hcp,7.5909685283 +16,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,7.73048639909196,0.0059412084561941214,10.0,1.0,0.9004217873821633,0.9004217873821633,dB,hcp,7.800093382899999 +17,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.73048639909196,0.0059412084561941214,18.0,1.0,0.3283791730235922,0.3283791730235922,dB,hcp,7.7558717064 +18,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,7.73048639909196,0.0059412084561941214,12.0,1.0,1.0384076350149178,-1.0384076350149178,dB,hcp,7.6502124381 +19,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,7.73048639909196,0.0059412084561941214,16.0,1.0,0.07809044063086466,-0.07809044063086466,dB,hcp,7.7244496282 +20,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.73048639909196,0.0059412084561941214,26.0,1.0,0.06898731744210845,-0.06898731744210845,dB,hcp,7.7251533439 +21,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.73048639909196,0.0059412084561941214,28.0,1.0,0.02204776672577104,0.02204776672577104,dB,hcp,7.7321907987000005 +22,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.73048639909196,0.0059412084561941214,16.0,1.0,0.4302832949278246,-0.4302832949278246,dB,hcp,7.6972234075 +23,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,7.73048639909196,0.0059412084561941214,14.0,1.0,0.7138983779147773,0.7138983779147773,dB,hcp,7.7856742161 +24,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.73048639909196,0.0059412084561941214,14.0,1.0,2.9677809823054453,-2.9677809823054453,dB,hcp,7.5010624939 +25,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,7.73048639909196,0.0059412084561941214,22.0,1.0,0.4671755416616749,0.4671755416616749,dB,hcp,7.7666013408 +0,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,63.3376520528584,0.00041623625218571296,24.0,1.0,0.002945405112338884,0.002945405112338884,v0,hcp,63.3395176033 +1,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,63.3376520528584,0.00041623625218571296,20.0,1.0,0.003858935976273536,0.003858935976273536,v0,hcp,63.3400962123 +2,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,63.3376520528584,0.00041623625218571296,12.0,1.0,0.041555372339403165,0.041555372339403165,v0,hcp,63.36397225 +3,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,63.3376520528584,0.00041623625218571296,10.0,1.0,0.04172480804867846,0.04172480804867846,v0,hcp,63.3640795666 +4,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,63.3376520528584,0.00041623625218571296,18.0,1.0,0.0034976265614415146,0.0034976265614415146,v0,hcp,63.3398673674 +5,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,63.3376520528584,0.00041623625218571296,12.0,1.0,0.017411969474961403,0.017411969474961403,v0,hcp,63.3486803855 +6,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,63.3376520528584,0.00041623625218571296,16.0,1.0,0.0031266543318382066,0.0031266543318382066,v0,hcp,63.3396324023 +7,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,63.3376520528584,0.00041623625218571296,26.0,1.0,0.00013384338644234744,-0.00013384338644234744,v0,hcp,63.3375672796 +8,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,63.3376520528584,0.00041623625218571296,28.0,1.0,0.0007406688224022165,0.0007406688224022165,v0,hcp,63.3381211751 +9,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,63.3376520528584,0.00041623625218571296,16.0,1.0,0.00995348478206985,-0.00995348478206985,v0,hcp,63.3313477493 +10,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,63.3376520528584,0.00041623625218571296,14.0,1.0,0.004050399025619382,0.004050399025619382,v0,hcp,63.3402174805 +11,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,63.3376520528584,0.00041623625218571296,14.0,1.0,0.006447862252602562,-0.006447862252602562,v0,hcp,63.3335681283 +12,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,63.3376520528584,0.00041623625218571296,22.0,1.0,0.00153119402151662,0.00153119402151662,v0,hcp,63.338621875200005 +13,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,63.3376520528584,0.00041623625218571296,24.0,1.0,0.002945405112338884,0.002945405112338884,v0,hcp,63.3395176033 +14,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,63.3376520528584,0.00041623625218571296,20.0,1.0,0.003858935976273536,0.003858935976273536,v0,hcp,63.3400962123 +15,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,63.3376520528584,0.00041623625218571296,12.0,1.0,0.041555372339403165,0.041555372339403165,v0,hcp,63.36397225 +16,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,63.3376520528584,0.00041623625218571296,10.0,1.0,0.04172480804867846,0.04172480804867846,v0,hcp,63.3640795666 +17,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,63.3376520528584,0.00041623625218571296,18.0,1.0,0.0034976265614415146,0.0034976265614415146,v0,hcp,63.3398673674 +18,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,63.3376520528584,0.00041623625218571296,12.0,1.0,0.017411969474961403,0.017411969474961403,v0,hcp,63.3486803855 +19,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,63.3376520528584,0.00041623625218571296,16.0,1.0,0.0031266543318382066,0.0031266543318382066,v0,hcp,63.3396324023 +20,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,63.3376520528584,0.00041623625218571296,26.0,1.0,0.00013384338644234744,-0.00013384338644234744,v0,hcp,63.3375672796 +21,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,63.3376520528584,0.00041623625218571296,28.0,1.0,0.0007406688224022165,0.0007406688224022165,v0,hcp,63.3381211751 +22,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,63.3376520528584,0.00041623625218571296,16.0,1.0,0.00995348478206985,-0.00995348478206985,v0,hcp,63.3313477493 +23,TetraBloechl,allKp_with_spin,VASP,Hg,LDA,63.3376520528584,0.00041623625218571296,14.0,1.0,0.004050399025619382,0.004050399025619382,v0,hcp,63.3402174805 +24,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,63.3376520528584,0.00041623625218571296,14.0,1.0,0.006447862252602562,-0.006447862252602562,v0,hcp,63.3335681283 +25,TetraBloechl,allKp_without_spin,VASP,Hg,LDA,63.3376520528584,0.00041623625218571296,22.0,1.0,0.00153119402151662,0.00153119402151662,v0,hcp,63.338621875200005 +0,TetraBloechl,allKp_without_spin,VASP,Os,LDA,358.019646595082,0.01086062077959,6.0,2.0,0.91760342171879,-0.91760342171879,B,bcc,354.7344460675 +1,TetraBloechl,allKp_with_spin,VASP,Os,LDA,358.019646595082,0.01086062077959,60.0,2.0,0.0026341626421149547,-0.0026341626421149547,B,bcc,358.01021577529997 +2,TetraBloechl,allKp_with_spin,VASP,Os,LDA,358.019646595082,0.01086062077959,68.0,2.0,0.0027553928606360136,-0.0027553928606360136,B,bcc,358.00978174730005 +3,TetraBloechl,allKp_with_spin,VASP,Os,LDA,358.019646595082,0.01086062077959,64.0,2.0,0.0044383072362407,-0.0044383072362407,B,bcc,358.0037565832 +4,TetraBloechl,allKp_with_spin,VASP,Os,LDA,358.019646595082,0.01086062077959,58.0,2.0,0.03637064136575816,-0.03637064136575816,B,bcc,357.88943255339996 +5,TetraBloechl,allKp_with_spin,VASP,Os,LDA,358.019646595082,0.01086062077959,70.0,2.0,0.0037186574559885045,-0.0037186574559885045,B,bcc,358.0063330708 +6,TetraBloechl,allKp_without_spin,VASP,Os,LDA,358.019646595082,0.01086062077959,6.0,2.0,0.91760342171879,-0.91760342171879,B,bcc,354.7344460675 +7,TetraBloechl,allKp_with_spin,VASP,Os,LDA,358.019646595082,0.01086062077959,60.0,2.0,0.0026341626421149547,-0.0026341626421149547,B,bcc,358.01021577529997 +8,TetraBloechl,allKp_with_spin,VASP,Os,LDA,358.019646595082,0.01086062077959,68.0,2.0,0.0027553928606360136,-0.0027553928606360136,B,bcc,358.00978174730005 +9,TetraBloechl,allKp_with_spin,VASP,Os,LDA,358.019646595082,0.01086062077959,64.0,2.0,0.0044383072362407,-0.0044383072362407,B,bcc,358.0037565832 +10,TetraBloechl,allKp_with_spin,VASP,Os,LDA,358.019646595082,0.01086062077959,58.0,2.0,0.03637064136575816,-0.03637064136575816,B,bcc,357.88943255339996 +11,TetraBloechl,allKp_with_spin,VASP,Os,LDA,358.019646595082,0.01086062077959,70.0,2.0,0.0037186574559885045,-0.0037186574559885045,B,bcc,358.0063330708 +0,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-10.3618164500032,4.52328274888549e-05,6.0,1.0,0.8806130801822073,-0.8806130801822073,E0,bcc,-10.270568939 +1,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-10.3618164500032,4.52328274888549e-05,60.0,1.0,0.00028479083124583084,-0.00028479083124583084,E0,bcc,-10.3617869405 +2,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-10.3618164500032,4.52328274888549e-05,68.0,1.0,0.0009219493865906413,-0.0009219493865906413,E0,bcc,-10.3617209193 +3,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-10.3618164500032,4.52328274888549e-05,64.0,1.0,0.0007102451925701152,-0.0007102451925701152,E0,bcc,-10.361742855700001 +4,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-10.3618164500032,4.52328274888549e-05,58.0,1.0,0.0013690273697138456,-0.0013690273697138456,E0,bcc,-10.3616745939 +5,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-10.3618164500032,4.52328274888549e-05,70.0,1.0,0.0004896400495451175,-0.0004896400495451175,E0,bcc,-10.3617657144 +6,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-10.3618164500032,4.52328274888549e-05,6.0,1.0,0.8806130801822073,-0.8806130801822073,E0,bcc,-10.270568939 +7,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-10.3618164500032,4.52328274888549e-05,60.0,1.0,0.00028479083124583084,-0.00028479083124583084,E0,bcc,-10.3617869405 +8,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-10.3618164500032,4.52328274888549e-05,68.0,1.0,0.0009219493865906413,-0.0009219493865906413,E0,bcc,-10.3617209193 +9,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-10.3618164500032,4.52328274888549e-05,64.0,1.0,0.0007102451925701152,-0.0007102451925701152,E0,bcc,-10.361742855700001 +10,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-10.3618164500032,4.52328274888549e-05,58.0,1.0,0.0013690273697138456,-0.0013690273697138456,E0,bcc,-10.3616745939 +11,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-10.3618164500032,4.52328274888549e-05,70.0,1.0,0.0004896400495451175,-0.0004896400495451175,E0,bcc,-10.3617657144 +0,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.8920138315026,0.00606674166545543,6.0,1.0,1.2429286770582126,1.2429286770582126,dB,bcc,4.9528180743 +1,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.8920138315026,0.00606674166545543,60.0,1.0,0.3144163574998659,0.3144163574998659,dB,bcc,4.9073951232 +2,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.8920138315026,0.00606674166545543,68.0,1.0,0.3908701744517906,0.3908701744517906,dB,bcc,4.9111352545 +3,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.8920138315026,0.00606674166545543,64.0,1.0,0.30852240646187923,0.30852240646187923,dB,bcc,4.907106790299999 +4,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.8920138315026,0.00606674166545543,58.0,1.0,0.612800818434976,0.612800818434976,dB,bcc,4.9219921323 +5,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.8920138315026,0.00606674166545543,70.0,1.0,0.265645982309284,0.265645982309284,dB,bcc,4.905009269700001 +6,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.8920138315026,0.00606674166545543,6.0,1.0,1.2429286770582126,1.2429286770582126,dB,bcc,4.9528180743 +7,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.8920138315026,0.00606674166545543,60.0,1.0,0.3144163574998659,0.3144163574998659,dB,bcc,4.9073951232 +8,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.8920138315026,0.00606674166545543,68.0,1.0,0.3908701744517906,0.3908701744517906,dB,bcc,4.9111352545 +9,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.8920138315026,0.00606674166545543,64.0,1.0,0.30852240646187923,0.30852240646187923,dB,bcc,4.907106790299999 +10,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.8920138315026,0.00606674166545543,58.0,1.0,0.612800818434976,0.612800818434976,dB,bcc,4.9219921323 +11,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.8920138315026,0.00606674166545543,70.0,1.0,0.265645982309284,0.265645982309284,dB,bcc,4.905009269700001 +0,TetraBloechl,allKp_without_spin,VASP,Os,LDA,14.7785868211558,8.31474925209578e-05,6.0,1.0,0.285497626091014,0.285497626091014,v0,bcc,14.8207793357 +1,TetraBloechl,allKp_with_spin,VASP,Os,LDA,14.7785868211558,8.31474925209578e-05,60.0,1.0,0.001082511864888494,-0.001082511864888494,v0,bcc,14.778426841199998 +2,TetraBloechl,allKp_with_spin,VASP,Os,LDA,14.7785868211558,8.31474925209578e-05,68.0,1.0,0.00023754744769651645,-0.00023754744769651645,v0,bcc,14.778551715 +3,TetraBloechl,allKp_with_spin,VASP,Os,LDA,14.7785868211558,8.31474925209578e-05,64.0,1.0,0.0009478406663435381,-0.0009478406663435381,v0,bcc,14.778446743699998 +4,TetraBloechl,allKp_with_spin,VASP,Os,LDA,14.7785868211558,8.31474925209578e-05,58.0,1.0,0.0011582951595510132,-0.0011582951595510132,v0,bcc,14.7784156415 +5,TetraBloechl,allKp_with_spin,VASP,Os,LDA,14.7785868211558,8.31474925209578e-05,70.0,1.0,0.0008995748876968143,-0.0008995748876968143,v0,bcc,14.7784538767 +6,TetraBloechl,allKp_without_spin,VASP,Os,LDA,14.7785868211558,8.31474925209578e-05,6.0,1.0,0.285497626091014,0.285497626091014,v0,bcc,14.8207793357 +7,TetraBloechl,allKp_with_spin,VASP,Os,LDA,14.7785868211558,8.31474925209578e-05,60.0,1.0,0.001082511864888494,-0.001082511864888494,v0,bcc,14.778426841199998 +8,TetraBloechl,allKp_with_spin,VASP,Os,LDA,14.7785868211558,8.31474925209578e-05,68.0,1.0,0.00023754744769651645,-0.00023754744769651645,v0,bcc,14.778551715 +9,TetraBloechl,allKp_with_spin,VASP,Os,LDA,14.7785868211558,8.31474925209578e-05,64.0,1.0,0.0009478406663435381,-0.0009478406663435381,v0,bcc,14.778446743699998 +10,TetraBloechl,allKp_with_spin,VASP,Os,LDA,14.7785868211558,8.31474925209578e-05,58.0,1.0,0.0011582951595510132,-0.0011582951595510132,v0,bcc,14.7784156415 +11,TetraBloechl,allKp_with_spin,VASP,Os,LDA,14.7785868211558,8.31474925209578e-05,70.0,1.0,0.0008995748876968143,-0.0008995748876968143,v0,bcc,14.7784538767 +0,TetraBloechl,allKp_with_spin,VASP,Os,LDA,44.80180214553061,0.10261829098472802,64.0,1.0,786.3584454381482,786.3584454381482,B,fcc,397.1045570254 +1,TetraBloechl,allKp_with_spin,VASP,Os,LDA,44.80180214553061,0.10261829098472802,58.0,1.0,786.3433197856623,786.3433197856623,B,fcc,397.0977804605 +2,TetraBloechl,allKp_with_spin,VASP,Os,LDA,44.80180214553061,0.10261829098472802,58.0,1.0,786.3433197856623,786.3433197856623,B,fcc,397.0977804605 +3,TetraBloechl,allKp_with_spin,VASP,Os,LDA,44.80180214553061,0.10261829098472802,64.0,1.0,786.3584454381482,786.3584454381482,B,fcc,397.1045570254 +0,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-24.852807144664602,0.0190182513319773,64.0,1.0,55.28838724688876,-55.28838724688876,E0,fcc,-11.112090888800001 +1,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-24.852807144664602,0.0190182513319773,58.0,1.0,55.28839003812275,-55.28839003812275,E0,fcc,-11.1120901951 +2,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-24.852807144664602,0.0190182513319773,58.0,1.0,55.28839003812275,-55.28839003812275,E0,fcc,-11.1120901951 +3,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-24.852807144664602,0.0190182513319773,64.0,1.0,55.28838724688876,-55.28838724688876,E0,fcc,-11.112090888800001 +0,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-11.862523595295901,1.0406254968646e-05,64.0,1.0,141.48213862985585,-141.48213862985585,dB,fcc,4.920828482799999 +1,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-11.862523595295901,1.0406254968646e-05,58.0,1.0,141.46661015747637,-141.46661015747637,dB,fcc,4.9189864141 +2,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-11.862523595295901,1.0406254968646e-05,58.0,1.0,141.46661015747637,-141.46661015747637,dB,fcc,4.9189864141 +3,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-11.862523595295901,1.0406254968646e-05,64.0,1.0,141.48213862985585,-141.48213862985585,dB,fcc,4.920828482799999 +0,TetraBloechl,allKp_with_spin,VASP,Os,LDA,3.73122462327298,0.00333501136945536,64.0,1.0,284.1144828886772,284.1144828886772,v0,fcc,14.3321741671 +1,TetraBloechl,allKp_with_spin,VASP,Os,LDA,3.73122462327298,0.00333501136945536,58.0,1.0,284.1143025859434,284.1143025859434,v0,fcc,14.332167439600001 +2,TetraBloechl,allKp_with_spin,VASP,Os,LDA,3.73122462327298,0.00333501136945536,58.0,1.0,284.1143025859434,284.1143025859434,v0,fcc,14.332167439600001 +3,TetraBloechl,allKp_with_spin,VASP,Os,LDA,3.73122462327298,0.00333501136945536,64.0,1.0,284.1144828886772,284.1144828886772,v0,fcc,14.3321741671 +0,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,16.0,1.0,0.02356083057940975,-0.02356083057940975,B,hcp,404.9710091121 +1,TetraBloechl,allKp_with_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,36.0,1.0,0.027932535066188542,-0.027932535066188542,B,hcp,404.9533008041 +2,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,58.0,1.0,0.0005918092984209227,0.0005918092984209227,B,hcp,405.0688433521 +3,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,42.0,1.0,0.004861889498646548,-0.004861889498646548,B,hcp,405.0467522482 +4,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,40.0,1.0,0.0014056306962433182,-0.0014056306962433182,B,hcp,405.0607523929 +5,TetraBloechl,allKp_with_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,50.0,1.0,0.0006313079326643367,-0.0006313079326643367,B,hcp,405.0638889146 +6,TetraBloechl,allKp_with_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,34.0,1.0,0.0009239304915856617,-0.0009239304915856617,B,hcp,405.0627035988 +7,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,22.0,1.0,0.0003715981220745734,-0.0003715981220745734,B,hcp,405.0649409119 +8,TetraBloechl,allKp_with_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,38.0,1.0,0.0005843649923539528,-0.0005843649923539528,B,hcp,405.0640790647 +9,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,46.0,1.0,0.003551727659606059,-0.003551727659606059,B,hcp,405.05205927419996 +10,TetraBloechl,allKp_with_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,40.0,1.0,0.0007887466457647549,-0.0007887466457647549,B,hcp,405.0632511832 +11,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,34.0,1.0,0.0006920399440066116,-0.0006920399440066116,B,hcp,405.0636429096 +12,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,30.0,1.0,0.006221512605561247,-0.006221512605561247,B,hcp,405.04124487120004 +13,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,28.0,1.0,0.0009047233958825512,-0.0009047233958825512,B,hcp,405.06278140029997 +14,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,32.0,1.0,0.005231246060827131,-0.005231246060827131,B,hcp,405.0452561087 +15,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,66.0,1.0,0.0009439042763314387,-0.0009439042763314387,B,hcp,405.06262269169997 +16,TetraBloechl,allKp_with_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,20.0,1.0,0.004003292783657338,-0.004003292783657338,B,hcp,405.0502301354 +17,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,62.0,1.0,0.0027073259984247873,-0.0027073259984247873,B,hcp,405.055479662 +18,TetraBloechl,allKp_with_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,12.0,1.0,0.011589576189630942,0.011589576189630942,B,hcp,405.1133916156 +19,TetraBloechl,allKp_with_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,48.0,1.0,0.0021151740878184327,-0.0021151740878184327,B,hcp,405.0578782707 +20,TetraBloechl,allKp_with_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,8.0,1.0,0.01473385237484375,0.01473385237484375,B,hcp,405.1261280234 +21,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,10.0,1.0,0.03642460058496415,-0.03642460058496415,B,hcp,404.9189022961 +22,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,48.0,1.0,0.0011117272363513422,-0.0011117272363513422,B,hcp,405.0619428972 +23,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,44.0,1.0,0.030283597587158064,-0.030283597587158064,B,hcp,404.9437774387 +24,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,26.0,1.0,0.0012587232923512528,-0.0012587232923512528,B,hcp,405.06134746550003 +25,TetraBloechl,allKp_with_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,18.0,1.0,0.033652309246783044,-0.033652309246783044,B,hcp,404.93013191809996 +26,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,58.0,1.0,0.0005918092984209227,0.0005918092984209227,B,hcp,405.0688433521 +27,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,38.0,1.0,0.027003506375728875,-0.027003506375728875,B,hcp,404.9570639876 +28,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,20.0,1.0,0.031984719950127666,-0.031984719950127666,B,hcp,404.9368867628 +29,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,6.0,1.0,0.5042930964578838,-0.5042930964578838,B,hcp,403.0237240073 +30,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,42.0,1.0,0.004861889498646548,-0.004861889498646548,B,hcp,405.0467522482 +31,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,8.0,1.0,0.014746900555091404,0.014746900555091404,B,hcp,405.1261808772 +32,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,40.0,1.0,0.0014056306962433182,-0.0014056306962433182,B,hcp,405.0607523929 +33,TetraBloechl,allKp_with_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,30.0,1.0,0.032846602940759945,-0.032846602940759945,B,hcp,404.933395564 +34,TetraBloechl,allKp_with_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,50.0,1.0,0.0006313079326643367,-0.0006313079326643367,B,hcp,405.0638889146 +35,TetraBloechl,allKp_with_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,34.0,1.0,0.0009239304915856617,-0.0009239304915856617,B,hcp,405.0627035988 +36,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,22.0,1.0,0.0003715981220745734,-0.0003715981220745734,B,hcp,405.0649409119 +37,TetraBloechl,allKp_with_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,14.0,1.0,0.04790889293854225,-0.04790889293854225,B,hcp,404.87238328120003 +38,TetraBloechl,allKp_with_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,38.0,1.0,0.0005843649923539528,-0.0005843649923539528,B,hcp,405.0640790647 +39,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,46.0,1.0,0.003551727659606059,-0.003551727659606059,B,hcp,405.05205927419996 +40,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,54.0,1.0,0.027782440358078662,-0.027782440358078662,B,hcp,404.9539087874 +41,TetraBloechl,allKp_with_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,26.0,1.0,0.02596790460222211,-0.02596790460222211,B,hcp,404.9612588629 +42,TetraBloechl,allKp_with_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,40.0,1.0,0.0007887466457647549,-0.0007887466457647549,B,hcp,405.0632511832 +43,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,18.0,1.0,0.033626532463474385,-0.033626532463474385,B,hcp,404.93023633120004 +44,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,14.0,1.0,0.04791743617887751,-0.04791743617887751,B,hcp,404.8723486754 +45,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,24.0,1.0,0.02662471820045172,-0.02662471820045172,B,hcp,404.95859833139997 +46,TetraBloechl,allKp_with_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,4.0,1.0,0.4441407981801232,-0.4441407981801232,B,hcp,403.2673807842 +47,TetraBloechl,allKp_with_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,10.0,1.0,0.0364202270308976,-0.0364202270308976,B,hcp,404.9189200119 +48,TetraBloechl,allKp_with_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,16.0,1.0,0.02356008218367633,-0.02356008218367633,B,hcp,404.9710121436 +49,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,34.0,1.0,0.0006920399440066116,-0.0006920399440066116,B,hcp,405.0636429096 +50,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,30.0,1.0,0.006221512605561247,-0.006221512605561247,B,hcp,405.04124487120004 +51,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,36.0,1.0,0.027919037897872125,-0.027919037897872125,B,hcp,404.95335547660005 +52,TetraBloechl,allKp_with_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,22.0,1.0,0.0303887856381716,-0.0303887856381716,B,hcp,404.9433513572 +53,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,12.0,1.0,0.011562165007823305,0.011562165007823305,B,hcp,405.1132805821 +54,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,28.0,1.0,0.0009047233958825512,-0.0009047233958825512,B,hcp,405.06278140029997 +55,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,32.0,1.0,0.005231246060827131,-0.005231246060827131,B,hcp,405.0452561087 +56,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,66.0,1.0,0.0009439042763314387,-0.0009439042763314387,B,hcp,405.06262269169997 +57,TetraBloechl,allKp_with_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,28.0,1.0,0.032664006453928494,-0.032664006453928494,B,hcp,404.9341352011 +58,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,4.0,1.0,0.4439823475589722,-0.4439823475589722,B,hcp,403.26802261449996 +59,TetraBloechl,allKp_with_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,6.0,1.0,0.5043271865192466,-0.5043271865192466,B,hcp,403.0235859199 +60,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,52.0,1.0,0.029358637266258387,-0.029358637266258387,B,hcp,404.9475241426 +61,TetraBloechl,allKp_with_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,20.0,1.0,0.004003292783657338,-0.004003292783657338,B,hcp,405.0502301354 +62,TetraBloechl,allKp_with_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,24.0,1.0,0.026673540832349758,-0.026673540832349758,B,hcp,404.95840056730003 +63,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,50.0,1.0,0.028550368590528407,-0.028550368590528407,B,hcp,404.9507981678 +64,TetraBloechl,allKp_with_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,32.0,1.0,0.03153630838274221,-0.03153630838274221,B,hcp,404.93870312760004 +65,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,62.0,1.0,0.0027073259984247873,-0.0027073259984247873,B,hcp,405.055479662 +66,TetraBloechl,allKp_with_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,48.0,1.0,0.0021151740878184327,-0.0021151740878184327,B,hcp,405.0578782707 +67,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,48.0,1.0,0.0011117272363513422,-0.0011117272363513422,B,hcp,405.0619428972 +68,TetraBloechl,allKp_without_spin,VASP,Os,LDA,405.066446131207,0.007087198174695121,26.0,1.0,0.0012587232923512528,-0.0012587232923512528,B,hcp,405.06134746550003 +0,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,16.0,1.0,0.0046087933116320595,-0.0046087933116320595,E0,hcp,-22.4990749715 +1,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,36.0,1.0,0.003244965431085032,-0.003244965431085032,E0,hcp,-22.4993818343 +2,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,58.0,1.0,3.432096211309961e-05,-3.432096211309961e-05,E0,hcp,-22.5001042329 +3,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,42.0,1.0,0.0005058497269886877,-0.0005058497269886877,E0,hcp,-22.499998138400002 +4,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,40.0,1.0,0.0001235613634067735,0.0001235613634067735,E0,hcp,-22.5001397566 +5,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,50.0,1.0,3.1390710909306584e-05,3.1390710909306584e-05,E0,hcp,-22.500119018099998 +6,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,34.0,1.0,0.000179534017348854,-0.000179534017348854,E0,hcp,-22.5000715598 +7,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,22.0,1.0,0.0013946945940913294,0.0013946945940913294,E0,hcp,-22.500425763000003 +8,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,38.0,1.0,0.0005079510498822575,-0.0005079510498822575,E0,hcp,-22.4999976656 +9,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,46.0,1.0,5.991016810569697e-05,-5.991016810569697e-05,E0,hcp,-22.500098475300003 +10,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,40.0,1.0,0.00012465869128398932,0.00012465869128398932,E0,hcp,-22.5001400035 +11,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,34.0,1.0,0.0001906148511029265,-0.0001906148511029265,E0,hcp,-22.5000690666 +12,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,30.0,1.0,1.4557060452985957e-05,-1.4557060452985957e-05,E0,hcp,-22.5001086798 +13,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,28.0,1.0,0.0012104768875955498,-0.0012104768875955498,E0,hcp,-22.4998395965 +14,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,32.0,1.0,0.00016909624793992514,0.00016909624793992514,E0,hcp,-22.500150001999998 +15,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,66.0,1.0,0.0001770246964990056,-0.0001770246964990056,E0,hcp,-22.5000721244 +16,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,20.0,1.0,0.001104347193457623,-0.001104347193457623,E0,hcp,-22.499863475799998 +17,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,62.0,1.0,9.719042708086463e-05,-9.719042708086463e-05,E0,hcp,-22.500090087199997 +18,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,12.0,1.0,0.0004641557122350839,-0.0004641557122350839,E0,hcp,-22.5000075196 +19,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,48.0,1.0,0.0002305559856866696,-0.0002305559856866696,E0,hcp,-22.5000600798 +20,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,8.0,1.0,0.06127149932666585,0.06127149932666585,E0,hcp,-22.5138981111 +21,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,10.0,1.0,0.039116825162644434,-0.039116825162644434,E0,hcp,-22.491310625700002 +22,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,48.0,1.0,0.00022726311317048281,-0.00022726311317048281,E0,hcp,-22.500060820700003 +23,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,44.0,1.0,0.003513564539038057,-0.003513564539038057,E0,hcp,-22.4993213992 +24,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,26.0,1.0,0.0007743901250297353,0.0007743901250297353,E0,hcp,-22.5002861938 +25,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,18.0,1.0,0.00410255494166438,-0.00410255494166438,E0,hcp,-22.499188875700003 +26,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,58.0,1.0,3.432096211309961e-05,-3.432096211309961e-05,E0,hcp,-22.5001042329 +27,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,38.0,1.0,0.004087547460812168,-0.004087547460812168,E0,hcp,-22.499192252399997 +28,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,20.0,1.0,0.004445217681110138,-0.004445217681110138,E0,hcp,-22.4991117762 +29,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,6.0,1.0,0.2160411266032057,-0.2160411266032057,E0,hcp,-22.4515024598 +30,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,42.0,1.0,0.0005058497269886877,-0.0005058497269886877,E0,hcp,-22.499998138400002 +31,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,8.0,1.0,0.061271415327068965,0.061271415327068965,E0,hcp,-22.513898092199998 +32,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,40.0,1.0,0.0001235613634067735,0.0001235613634067735,E0,hcp,-22.5001397566 +33,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,30.0,1.0,0.003520241839146424,-0.003520241839146424,E0,hcp,-22.4993198968 +34,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,50.0,1.0,3.1390710909306584e-05,3.1390710909306584e-05,E0,hcp,-22.500119018099998 +35,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,34.0,1.0,0.000179534017348854,-0.000179534017348854,E0,hcp,-22.5000715598 +36,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,22.0,1.0,0.0013946945940913294,0.0013946945940913294,E0,hcp,-22.500425763000003 +37,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,14.0,1.0,0.015082557196436287,-0.015082557196436287,E0,hcp,-22.4967183629 +38,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,38.0,1.0,0.0005079510498822575,-0.0005079510498822575,E0,hcp,-22.4999976656 +39,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,46.0,1.0,5.991016810569697e-05,-5.991016810569697e-05,E0,hcp,-22.500098475300003 +40,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,54.0,1.0,0.0034994046094916622,-0.0034994046094916622,E0,hcp,-22.4993245852 +41,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,26.0,1.0,0.0026872286506979238,-0.0026872286506979238,E0,hcp,-22.4995073257 +42,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,40.0,1.0,0.00012465869128398932,0.00012465869128398932,E0,hcp,-22.5001400035 +43,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,18.0,1.0,0.004102569163832803,-0.004102569163832803,E0,hcp,-22.4991888725 +44,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,14.0,1.0,0.015082585640741553,-0.015082585640741553,E0,hcp,-22.4967183565 +45,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,24.0,1.0,0.0062876276247855545,-0.0062876276247855545,E0,hcp,-22.4986972319 +46,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,4.0,1.0,0.03991088210050005,-0.03991088210050005,E0,hcp,-22.491131961999997 +47,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,10.0,1.0,0.03911683805147816,-0.03911683805147816,E0,hcp,-22.4913106228 +48,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,16.0,1.0,0.004608603090372177,-0.004608603090372177,E0,hcp,-22.499075014299997 +49,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,34.0,1.0,0.0001906148511029265,-0.0001906148511029265,E0,hcp,-22.5000690666 +50,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,30.0,1.0,1.4557060452985957e-05,-1.4557060452985957e-05,E0,hcp,-22.5001086798 +51,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,36.0,1.0,0.0032449209868738445,-0.0032449209868738445,E0,hcp,-22.499381844299997 +52,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,22.0,1.0,0.002023791062955322,-0.002023791062955322,E0,hcp,-22.499656599899996 +53,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,12.0,1.0,0.00046436371118575615,-0.00046436371118575615,E0,hcp,-22.500007472800004 +54,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,28.0,1.0,0.0012104768875955498,-0.0012104768875955498,E0,hcp,-22.4998395965 +55,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,32.0,1.0,0.00016909624793992514,0.00016909624793992514,E0,hcp,-22.500150001999998 +56,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,66.0,1.0,0.0001770246964990056,-0.0001770246964990056,E0,hcp,-22.5000721244 +57,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,28.0,1.0,0.004655461968308547,-0.004655461968308547,E0,hcp,-22.499064471 +58,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,4.0,1.0,0.03991061943512651,-0.03991061943512651,E0,hcp,-22.4911320211 +59,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,6.0,1.0,0.2160412723802702,-0.2160412723802702,E0,hcp,-22.451502426999998 +60,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,52.0,1.0,0.0037577748794664976,-0.0037577748794664976,E0,hcp,-22.499266451599997 +61,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,20.0,1.0,0.001104347193457623,-0.001104347193457623,E0,hcp,-22.499863475799998 +62,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,24.0,1.0,0.0062876729578812815,-0.0062876729578812815,E0,hcp,-22.498697221700002 +63,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,50.0,1.0,0.003499615275095953,-0.003499615275095953,E0,hcp,-22.499324537800003 +64,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,32.0,1.0,0.0033787518765124127,-0.0033787518765124127,E0,hcp,-22.499351732199997 +65,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,62.0,1.0,9.719042708086463e-05,-9.719042708086463e-05,E0,hcp,-22.500090087199997 +66,TetraBloechl,allKp_with_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,48.0,1.0,0.0002305559856866696,-0.0002305559856866696,E0,hcp,-22.5000600798 +67,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,48.0,1.0,0.00022726311317048281,-0.00022726311317048281,E0,hcp,-22.500060820700003 +68,TetraBloechl,allKp_without_spin,VASP,Os,LDA,-22.5001119551549,5.08948357995278e-05,26.0,1.0,0.0007743901250297353,0.0007743901250297353,E0,hcp,-22.5002861938 +0,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,16.0,1.0,0.8971833234137164,0.8971833234137164,dB,hcp,4.9744404359 +1,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,36.0,1.0,0.8619572863310092,0.8619572863310092,dB,hcp,4.9727037192 +2,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,58.0,1.0,0.046624687978142135,0.046624687978142135,dB,hcp,4.9325061308 +3,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,42.0,1.0,0.020266600921243317,-0.020266600921243317,dB,hcp,4.9292082514999995 +4,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,40.0,1.0,0.03633642171742175,-0.03633642171742175,dB,hcp,4.928415976 +5,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,50.0,1.0,0.028626185656574345,0.028626185656574345,dB,hcp,4.9316187673 +6,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,34.0,1.0,0.014702479427652638,0.014702479427652638,dB,hcp,4.9309322997 +7,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,22.0,1.0,0.01153807099260718,0.01153807099260718,dB,hcp,4.9307762878 +8,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,38.0,1.0,0.024384104513472477,0.024384104513472477,dB,hcp,4.9314096239000005 +9,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,46.0,1.0,0.0494734200405452,0.0494734200405452,dB,hcp,4.9326465792 +10,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,40.0,1.0,0.04165521147774296,0.04165521147774296,dB,hcp,4.932261125299999 +11,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,34.0,1.0,0.0004263424228823497,-0.0004263424228823497,dB,hcp,4.9301864174 +12,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,30.0,1.0,0.014528533399832025,0.014528533399832025,dB,hcp,4.9309237238 +13,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,28.0,1.0,0.06210535709313567,0.06210535709313567,dB,hcp,4.9332693599 +14,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,32.0,1.0,0.0028906599972245003,0.0028906599972245003,dB,hcp,4.9303499525 +15,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,66.0,1.0,0.018434093205611655,0.018434093205611655,dB,hcp,4.931116276 +16,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,20.0,1.0,0.06828875476103463,-0.06828875476103463,dB,hcp,4.9268406597 +17,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,62.0,1.0,0.006593242542348021,0.006593242542348021,dB,hcp,4.9305324975 +18,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,12.0,1.0,0.8862261637625981,0.8862261637625981,dB,hcp,4.9739002251999995 +19,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,48.0,1.0,0.000855663100976459,-0.000855663100976459,dB,hcp,4.930165251 +20,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,8.0,1.0,0.8317820529555165,0.8317820529555165,dB,hcp,4.9712160176 +21,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,10.0,1.0,0.8961414199916591,0.8961414199916591,dB,hcp,4.9743890679 +22,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,48.0,1.0,0.00578737648440575,-0.00578737648440575,dB,hcp,4.9299221073 +23,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,44.0,1.0,0.8639938821798362,0.8639938821798362,dB,hcp,4.9728041276 +24,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,26.0,1.0,0.041747056126029566,-0.041747056126029566,dB,hcp,4.9281492205 +25,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,18.0,1.0,0.8658178784548418,0.8658178784548418,dB,hcp,4.9728940544 +26,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,58.0,1.0,0.046624687978142135,0.046624687978142135,dB,hcp,4.9325061308 +27,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,38.0,1.0,0.8618123147432772,0.8618123147432772,dB,hcp,4.9726965718 +28,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,20.0,1.0,0.8606907412454645,0.8606907412454645,dB,hcp,4.9726412759 +29,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,6.0,1.0,1.0368881510109604,1.0368881510109604,dB,hcp,4.9813281737 +30,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,42.0,1.0,0.020266600921243317,-0.020266600921243317,dB,hcp,4.9292082514999995 +31,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,8.0,1.0,0.8321988650321493,0.8321988650321493,dB,hcp,4.9712365673 +32,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,40.0,1.0,0.03633642171742175,-0.03633642171742175,dB,hcp,4.928415976 +33,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,30.0,1.0,0.8516071944428993,0.8516071944428993,dB,hcp,4.9721934382 +34,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,50.0,1.0,0.028626185656574345,0.028626185656574345,dB,hcp,4.9316187673 +35,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,34.0,1.0,0.014702479427652638,0.014702479427652638,dB,hcp,4.9309322997 +36,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,22.0,1.0,0.01153807099260718,0.01153807099260718,dB,hcp,4.9307762878 +37,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,14.0,1.0,0.8367737455596628,0.8367737455596628,dB,hcp,4.9714621184 +38,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,38.0,1.0,0.024384104513472477,0.024384104513472477,dB,hcp,4.9314096239000005 +39,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,46.0,1.0,0.0494734200405452,0.0494734200405452,dB,hcp,4.9326465792 +40,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,54.0,1.0,0.870478374041238,0.870478374041238,dB,hcp,4.9731238265 +41,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,26.0,1.0,0.8620235959141536,0.8620235959141536,dB,hcp,4.9727069884 +42,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,40.0,1.0,0.04165521147774296,0.04165521147774296,dB,hcp,4.932261125299999 +43,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,18.0,1.0,0.8662980002408468,0.8662980002408468,dB,hcp,4.9729177254 +44,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,14.0,1.0,0.8369825197366421,0.8369825197366421,dB,hcp,4.9714724114 +45,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,24.0,1.0,0.8692130053767892,0.8692130053767892,dB,hcp,4.9730614412000005 +46,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,4.0,1.0,0.28856810687452555,-0.28856810687452555,dB,hcp,4.9159804307 +47,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,10.0,1.0,0.8961311547035022,0.8961311547035022,dB,hcp,4.9743885618 +48,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,16.0,1.0,0.8972619205123076,0.8972619205123076,dB,hcp,4.9744443109 +49,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,34.0,1.0,0.0004263424228823497,-0.0004263424228823497,dB,hcp,4.9301864174 +50,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,30.0,1.0,0.014528533399832025,0.014528533399832025,dB,hcp,4.9309237238 +51,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,36.0,1.0,0.8621216100456466,0.8621216100456466,dB,hcp,4.9727118207 +52,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,22.0,1.0,0.8739631929296287,0.8739631929296287,dB,hcp,4.9732956352999995 +53,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,12.0,1.0,0.8860948670558614,0.8860948670558614,dB,hcp,4.9738937519999995 +54,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,28.0,1.0,0.06210535709313567,0.06210535709313567,dB,hcp,4.9332693599 +55,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,32.0,1.0,0.0028906599972245003,0.0028906599972245003,dB,hcp,4.9303499525 +56,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,66.0,1.0,0.018434093205611655,0.018434093205611655,dB,hcp,4.931116276 +57,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,28.0,1.0,0.8827850042947714,0.8827850042947714,dB,hcp,4.9737305689 +58,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,4.0,1.0,0.2852480193915445,-0.2852480193915445,dB,hcp,4.9161441179 +59,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,6.0,1.0,1.0364983073736431,1.0364983073736431,dB,hcp,4.9813089536 +60,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,52.0,1.0,0.8783232325983106,0.8783232325983106,dB,hcp,4.9735105943 +61,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,20.0,1.0,0.06828875476103463,-0.06828875476103463,dB,hcp,4.9268406597 +62,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,24.0,1.0,0.8688560467655053,0.8688560467655053,dB,hcp,4.9730438424 +63,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,50.0,1.0,0.8730265224022643,0.8730265224022643,dB,hcp,4.9732494555 +64,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,32.0,1.0,0.862431031103384,0.862431031103384,dB,hcp,4.9727270758 +65,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,62.0,1.0,0.006593242542348021,0.006593242542348021,dB,hcp,4.9305324975 +66,TetraBloechl,allKp_with_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,48.0,1.0,0.000855663100976459,-0.000855663100976459,dB,hcp,4.930165251 +67,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,48.0,1.0,0.00578737648440575,-0.00578737648440575,dB,hcp,4.9299221073 +68,TetraBloechl,allKp_without_spin,VASP,Os,LDA,4.93020743696584,0.00225417103576941,26.0,1.0,0.041747056126029566,-0.041747056126029566,dB,hcp,4.9281492205 +0,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,16.0,1.0,0.023518531136518014,0.023518531136518014,v0,hcp,28.556249247100002 +1,TetraBloechl,allKp_with_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,36.0,1.0,0.02564705583548778,0.02564705583548778,v0,hcp,28.556856931 +2,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,58.0,1.0,0.0007875478057676564,0.0007875478057676564,v0,hcp,28.5497596571 +3,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,42.0,1.0,0.0015567992188549693,0.0015567992188549693,v0,hcp,28.549979274800002 +4,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,40.0,1.0,0.001251308426926993,0.001251308426926993,v0,hcp,28.5498920586 +5,TetraBloechl,allKp_with_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,50.0,1.0,0.0011699995714582318,0.0011699995714582318,v0,hcp,28.5498688453 +6,TetraBloechl,allKp_with_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,34.0,1.0,0.0011209518370817843,0.0011209518370817843,v0,hcp,28.5498548424 +7,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,22.0,1.0,0.0019450755978414691,0.0019450755978414691,v0,hcp,28.550090125900002 +8,TetraBloechl,allKp_with_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,38.0,1.0,0.0012704691594270935,0.0012704691594270935,v0,hcp,28.549897528899997 +9,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,46.0,1.0,0.0013028843986299975,0.0013028843986299975,v0,hcp,28.5499067833 +10,TetraBloechl,allKp_with_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,40.0,1.0,0.0010838016695976307,0.0010838016695976307,v0,hcp,28.5498442362 +11,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,34.0,1.0,0.0010781325754860294,0.0010781325754860294,v0,hcp,28.5498426177 +12,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,30.0,1.0,0.0013121234283261544,0.0013121234283261544,v0,hcp,28.549909421 +13,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,28.0,1.0,0.0024242252613361826,0.0024242252613361826,v0,hcp,28.550226920900002 +14,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,32.0,1.0,0.0018406465758152664,0.0018406465758152664,v0,hcp,28.5500603119 +15,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,66.0,1.0,0.0010985658331104703,0.0010985658331104703,v0,hcp,28.5498484513 +16,TetraBloechl,allKp_with_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,20.0,1.0,0.00281907512745404,0.00281907512745404,v0,hcp,28.5503396487 +17,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,62.0,1.0,0.0008704507327450669,0.0008704507327450669,v0,hcp,28.5497833255 +18,TetraBloechl,allKp_with_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,12.0,1.0,0.025500914049765292,0.025500914049765292,v0,hcp,28.556815208200003 +19,TetraBloechl,allKp_with_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,48.0,1.0,0.0010638083491003507,0.0010638083491003507,v0,hcp,28.549838528200002 +20,TetraBloechl,allKp_with_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,8.0,1.0,0.0017951932958012512,0.0017951932958012512,v0,hcp,28.5500473352 +21,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,10.0,1.0,0.040642191930046256,0.040642191930046256,v0,hcp,28.5611379726 +22,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,48.0,1.0,0.0010098918839136306,0.0010098918839136306,v0,hcp,28.549823135300002 +23,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,44.0,1.0,0.02553938753126548,0.02553938753126548,v0,hcp,28.5568261922 +24,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,26.0,1.0,0.0013389119558792036,0.0013389119558792036,v0,hcp,28.549917069 +25,TetraBloechl,allKp_with_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,18.0,1.0,0.026306998987685626,0.026306998987685626,v0,hcp,28.5570453417 +26,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,58.0,1.0,0.0007875478057676564,0.0007875478057676564,v0,hcp,28.5497596571 +27,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,38.0,1.0,0.02582446853357271,0.02582446853357271,v0,hcp,28.55690758150001 +28,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,20.0,1.0,0.025653759622476274,0.025653759622476274,v0,hcp,28.5568588449 +29,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,6.0,1.0,0.14407011813076295,0.14407011813076295,v0,hcp,28.5906661644 +30,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,42.0,1.0,0.0015567992188549693,0.0015567992188549693,v0,hcp,28.549979274800002 +31,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,8.0,1.0,0.0017933162074234969,0.0017933162074234969,v0,hcp,28.5500467993 +32,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,40.0,1.0,0.001251308426926993,0.001251308426926993,v0,hcp,28.5498920586 +33,TetraBloechl,allKp_with_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,30.0,1.0,0.0254245534360349,0.0254245534360349,v0,hcp,28.5567934076 +34,TetraBloechl,allKp_with_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,50.0,1.0,0.0011699995714582318,0.0011699995714582318,v0,hcp,28.5498688453 +35,TetraBloechl,allKp_with_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,34.0,1.0,0.0011209518370817843,0.0011209518370817843,v0,hcp,28.5498548424 +36,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,22.0,1.0,0.0019450755978414691,0.0019450755978414691,v0,hcp,28.550090125900002 +37,TetraBloechl,allKp_with_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,14.0,1.0,0.03357128372428505,0.03357128372428505,v0,hcp,28.5591192612 +38,TetraBloechl,allKp_with_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,38.0,1.0,0.0012704691594270935,0.0012704691594270935,v0,hcp,28.549897528899997 +39,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,46.0,1.0,0.0013028843986299975,0.0013028843986299975,v0,hcp,28.5499067833 +40,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,54.0,1.0,0.025645144771078238,0.025645144771078238,v0,hcp,28.5568563854 +41,TetraBloechl,allKp_with_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,26.0,1.0,0.02512324765099789,0.02512324765099789,v0,hcp,28.5567073862 +42,TetraBloechl,allKp_with_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,40.0,1.0,0.0010838016695976307,0.0010838016695976307,v0,hcp,28.5498442362 +43,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,18.0,1.0,0.026304835730016643,0.026304835730016643,v0,hcp,28.5570447241 +44,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,14.0,1.0,0.033570513133794326,0.033570513133794326,v0,hcp,28.5591190412 +45,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,24.0,1.0,0.026759663806340168,0.026759663806340168,v0,hcp,28.5571745754 +46,TetraBloechl,allKp_with_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,4.0,1.0,0.12507919864654565,-0.12507919864654565,v0,hcp,28.5138252865 +47,TetraBloechl,allKp_with_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,10.0,1.0,0.04064219893541492,0.04064219893541492,v0,hcp,28.5611379746 +48,TetraBloechl,allKp_with_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,16.0,1.0,0.023519515390728087,0.023519515390728087,v0,hcp,28.5562495281 +49,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,34.0,1.0,0.0010781325754860294,0.0010781325754860294,v0,hcp,28.5498426177 +50,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,30.0,1.0,0.0013121234283261544,0.0013121234283261544,v0,hcp,28.549909421 +51,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,36.0,1.0,0.025646749000377663,0.025646749000377663,v0,hcp,28.556856843400002 +52,TetraBloechl,allKp_with_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,22.0,1.0,0.02530707831702985,0.02530707831702985,v0,hcp,28.556759869 +53,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,12.0,1.0,0.02549956761800777,0.02549956761800777,v0,hcp,28.5568148238 +54,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,28.0,1.0,0.0024242252613361826,0.0024242252613361826,v0,hcp,28.550226920900002 +55,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,32.0,1.0,0.0018406465758152664,0.0018406465758152664,v0,hcp,28.5500603119 +56,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,66.0,1.0,0.0010985658331104703,0.0010985658331104703,v0,hcp,28.5498484513 +57,TetraBloechl,allKp_with_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,28.0,1.0,0.026403191798446482,0.026403191798446482,v0,hcp,28.5570728043 +58,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,4.0,1.0,0.12508404145751675,-0.12508404145751675,v0,hcp,28.513823903899997 +59,TetraBloechl,allKp_with_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,6.0,1.0,0.1440704568403067,0.1440704568403067,v0,hcp,28.5906662611 +60,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,52.0,1.0,0.02570737485683536,0.02570737485683536,v0,hcp,28.5568741518 +61,TetraBloechl,allKp_with_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,20.0,1.0,0.00281907512745404,0.00281907512745404,v0,hcp,28.5503396487 +62,TetraBloechl,allKp_with_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,24.0,1.0,0.026760140521634144,0.026760140521634144,v0,hcp,28.5571747115 +63,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,50.0,1.0,0.025710950046440195,0.025710950046440195,v0,hcp,28.5568751725 +64,TetraBloechl,allKp_with_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,32.0,1.0,0.02597038579724821,0.02597038579724821,v0,hcp,28.5569492402 +65,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,62.0,1.0,0.0008704507327450669,0.0008704507327450669,v0,hcp,28.5497833255 +66,TetraBloechl,allKp_with_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,48.0,1.0,0.0010638083491003507,0.0010638083491003507,v0,hcp,28.549838528200002 +67,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,48.0,1.0,0.0010098918839136306,0.0010098918839136306,v0,hcp,28.549823135300002 +68,TetraBloechl,allKp_without_spin,VASP,Os,LDA,28.549534815865,0.000458606332471434,26.0,1.0,0.0013389119558792036,0.0013389119558792036,v0,hcp,28.549917069 +0,TetraBloechl,allKp_with_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,46.0,1.0,0.008378246972411517,-0.008378246972411517,B,hcp,372.0566919437 +1,TetraBloechl,allKp_with_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,4.0,1.0,0.15731688527992915,-0.15731688527992915,B,hcp,371.5025093422 +2,TetraBloechl,allKp_with_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,34.0,1.0,0.0020939036727287766,-0.0020939036727287766,B,hcp,372.08007522260004 +3,TetraBloechl,allKp_without_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,12.0,1.0,0.010116360946101357,-0.010116360946101357,B,hcp,372.0502246325 +4,TetraBloechl,allKp_without_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,10.0,1.0,0.29993518048448914,-0.29993518048448914,B,hcp,370.9718439705 +5,TetraBloechl,allKp_without_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,44.0,1.0,0.007195219897984967,-0.007195219897984967,B,hcp,372.0610938439 +6,TetraBloechl,allKp_without_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,58.0,1.0,1433858.6858966057,1433858.6858966057,B,hcp,5335586.279182158 +7,TetraBloechl,allKp_with_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,60.0,1.0,0.005323316530731722,-0.005323316530731722,B,hcp,372.06805896919997 +8,TetraBloechl,allKp_without_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,38.0,1.0,0.007114535783512185,-0.007114535783512185,B,hcp,372.06139405970004 +9,TetraBloechl,allKp_with_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,54.0,1.0,142849.79760452398,142849.79760452398,B,hcp,531898.8519070626 +10,TetraBloechl,allKp_without_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,8.0,1.0,0.08121713407018398,-0.08121713407018398,B,hcp,371.7856672828 +11,TetraBloechl,allKp_without_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,28.0,1.0,0.02239500229066991,-0.02239500229066991,B,hcp,372.0045372979 +12,TetraBloechl,allKp_without_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,26.0,1.0,0.02761515899417949,-0.02761515899417949,B,hcp,371.9851137282 +13,TetraBloechl,allKp_without_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,24.0,1.0,0.02046580527876673,-0.02046580527876673,B,hcp,372.01171560589995 +14,TetraBloechl,allKp_with_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,20.0,1.0,0.03789396251218411,0.03789396251218411,B,hcp,372.2288652207 +15,TetraBloechl,allKp_without_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,16.0,1.0,0.08484979638496046,-0.08484979638496046,B,hcp,371.7721505871 +16,TetraBloechl,allKp_without_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,64.0,1.0,0.012416826339708864,-0.012416826339708864,B,hcp,372.0416648799 +17,TetraBloechl,allKp_without_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,48.0,1.0,0.022782979413942164,-0.022782979413942164,B,hcp,372.0030936821 +18,TetraBloechl,allKp_with_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,18.0,1.0,0.016329648125978757,-0.016329648125978757,B,hcp,372.02710574480005 +19,TetraBloechl,allKp_with_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,52.0,1.0,0.005822947711400786,-0.005822947711400786,B,hcp,372.0661999022 +20,TetraBloechl,allKp_without_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,62.0,1.0,0.007638041217597669,-0.007638041217597669,B,hcp,372.05944615949994 +21,TetraBloechl,allKp_without_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,20.0,1.0,0.03789396251218411,0.03789396251218411,B,hcp,372.2288652207 +22,TetraBloechl,allKp_without_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,6.0,1.0,0.22278700363322732,0.22278700363322732,B,hcp,372.9168297925 +23,TetraBloechl,allKp_with_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,14.0,1.0,0.06482326815542255,0.06482326815542255,B,hcp,372.3290658995 +24,TetraBloechl,allKp_with_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,44.0,1.0,1348231.365991357,1348231.365991357,B,hcp,5016977.411504832 +25,TetraBloechl,allKp_without_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,40.0,1.0,0.01066291717213034,-0.01066291717213034,B,hcp,372.04819096309996 +26,TetraBloechl,allKp_with_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,26.0,1.0,0.02751524313193973,-0.02751524313193973,B,hcp,371.985485503 +27,TetraBloechl,allKp_with_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,12.0,1.0,0.010116360946101357,-0.010116360946101357,B,hcp,372.0502246325 +28,TetraBloechl,allKp_with_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,56.0,1.0,0.013437643851691576,-0.013437643851691576,B,hcp,372.0378665418 +29,TetraBloechl,allKp_without_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,32.0,1.0,0.024866518653019604,-0.024866518653019604,B,hcp,371.9953410854 +30,TetraBloechl,allKp_with_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,8.0,1.0,0.08121713407018398,-0.08121713407018398,B,hcp,371.7856672828 +31,TetraBloechl,allKp_without_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,30.0,1.0,9608959.770228405,9608959.770228405,B,hcp,35754145.47861577 +32,TetraBloechl,allKp_without_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,50.0,1.0,0.01590819627505215,-0.01590819627505215,B,hcp,372.028673916 +33,TetraBloechl,allKp_without_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,4.0,1.0,0.15731688527992915,-0.15731688527992915,B,hcp,371.5025093422 +34,TetraBloechl,allKp_with_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,38.0,1.0,0.007114535783512185,-0.007114535783512185,B,hcp,372.06139405970004 +35,TetraBloechl,allKp_without_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,54.0,1.0,0.002094746457545976,-0.002094746457545976,B,hcp,372.0800720867 +36,TetraBloechl,allKp_without_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,42.0,1.0,23890114.89593403,23890114.89593403,B,hcp,88892590.88085736 +37,TetraBloechl,allKp_without_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,60.0,1.0,0.005323316530731722,-0.005323316530731722,B,hcp,372.06805896919997 +38,TetraBloechl,allKp_with_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,10.0,1.0,292225656.03235865,292225656.03235865,B,hcp,1087336580.6456084 +39,TetraBloechl,allKp_without_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,14.0,1.0,0.06489316137783085,0.06489316137783085,B,hcp,372.3293259637 +40,TetraBloechl,allKp_without_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,18.0,1.0,0.016329648125978757,-0.016329648125978757,B,hcp,372.02710574480005 +41,TetraBloechl,allKp_with_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,48.0,1.0,0.022782979413942164,-0.022782979413942164,B,hcp,372.0030936821 +42,TetraBloechl,allKp_without_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,66.0,1.0,25071351.466795404,25071351.466795404,B,hcp,93287828.83432417 +43,TetraBloechl,allKp_with_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,36.0,1.0,0.017884563166951,-0.017884563166951,B,hcp,372.0213200946 +44,TetraBloechl,allKp_with_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,50.0,1.0,32756853.21652533,32756853.21652533,B,hcp,121884648.31580694 +45,TetraBloechl,allKp_with_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,30.0,1.0,0.009239884367647114,0.009239884367647114,B,hcp,372.1222468727 +46,TetraBloechl,allKp_with_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,6.0,1.0,0.22278700363322732,0.22278700363322732,B,hcp,372.9168297925 +47,TetraBloechl,allKp_without_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,46.0,1.0,491637210.68928534,491637210.68928534,B,hcp,1829322779.6919308 +48,TetraBloechl,allKp_with_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,28.0,1.0,242192.1939599505,242192.1939599505,B,hcp,901539.854920805 +49,TetraBloechl,allKp_without_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,52.0,1.0,0.005822947711400786,-0.005822947711400786,B,hcp,372.0661999022 +50,TetraBloechl,allKp_without_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,56.0,1.0,0.013437643851691576,-0.013437643851691576,B,hcp,372.0378665418 +51,TetraBloechl,allKp_without_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,36.0,1.0,0.017884563166951,-0.017884563166951,B,hcp,372.0213200946 +52,TetraBloechl,allKp_with_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,42.0,1.0,0.016018892709197232,-0.016018892709197232,B,hcp,372.02826202800003 +53,TetraBloechl,allKp_with_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,22.0,1.0,0.0,0.0,B,hcp,372.08786638410004 +54,TetraBloechl,allKp_with_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,16.0,1.0,0.08494559166135593,-0.08494559166135593,B,hcp,371.77179414449995 +55,TetraBloechl,allKp_without_spin,VASP,Re,LDA,372.08786638410004,467.217736450971,22.0,1.0,0.0,0.0,B,hcp,372.08786638410004 +0,TetraBloechl,allKp_with_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,46.0,1.0,1.1731552425785526e-05,1.1731552425785526e-05,E0,hcp,-24.8528134644 +1,TetraBloechl,allKp_with_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,4.0,1.0,0.1824845879361721,0.1824845879361721,E0,hcp,-24.8981630977 +2,TetraBloechl,allKp_with_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,34.0,1.0,0.00021537877736695226,-0.00021537877736695226,E0,hcp,-24.8527570211 +3,TetraBloechl,allKp_without_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,12.0,1.0,0.003161944275698891,0.003161944275698891,E0,hcp,-24.8535963808 +4,TetraBloechl,allKp_without_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,10.0,1.0,0.02123034402546272,-0.02123034402546272,E0,hcp,-24.8475342116 +5,TetraBloechl,allKp_without_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,44.0,1.0,0.00010512082507901735,-0.00010512082507901735,E0,hcp,-24.852784423299997 +6,TetraBloechl,allKp_without_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,58.0,1.0,1432.9810115021778,1432.9810115021778,E0,hcp,-380.9888665374 +7,TetraBloechl,allKp_with_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,60.0,1.0,1.081559567560437e-05,-1.081559567560437e-05,E0,hcp,-24.8528078608 +8,TetraBloechl,allKp_without_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,38.0,1.0,5.750327300889289e-05,-5.750327300889289e-05,E0,hcp,-24.8527962576 +9,TetraBloechl,allKp_with_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,54.0,1.0,326.91482149575427,326.91482149575427,E0,hcp,-106.100331791 +10,TetraBloechl,allKp_without_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,8.0,1.0,0.010138643975720259,-0.010138643975720259,E0,hcp,-24.8502908108 +11,TetraBloechl,allKp_without_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,28.0,1.0,0.00021743263359746636,0.00021743263359746636,E0,hcp,-24.8528645869 +12,TetraBloechl,allKp_without_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,26.0,1.0,0.0007755363487986783,-0.0007755363487986783,E0,hcp,-24.852617806199998 +13,TetraBloechl,allKp_without_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,24.0,1.0,0.0006327573261532492,-0.0006327573261532492,E0,hcp,-24.8526532908 +14,TetraBloechl,allKp_with_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,20.0,1.0,0.0015019304145326455,0.0015019304145326455,E0,hcp,-24.8531838207 +15,TetraBloechl,allKp_without_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,16.0,1.0,0.0022569341942409635,-0.0022569341942409635,E0,hcp,-24.852249637199996 +16,TetraBloechl,allKp_without_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,64.0,1.0,8.292132376116146e-05,-8.292132376116146e-05,E0,hcp,-24.852789940500003 +17,TetraBloechl,allKp_without_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,48.0,1.0,0.0001487195157568912,-0.0001487195157568912,E0,hcp,-24.8527735878 +18,TetraBloechl,allKp_with_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,18.0,1.0,0.0035359480883467883,-0.0035359480883467883,E0,hcp,-24.8519317663 +19,TetraBloechl,allKp_with_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,52.0,1.0,4.6534694655043704e-05,-4.6534694655043704e-05,E0,hcp,-24.8527989836 +20,TetraBloechl,allKp_without_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,62.0,1.0,3.4453968437633347e-05,-3.4453968437633347e-05,E0,hcp,-24.852801986 +21,TetraBloechl,allKp_without_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,20.0,1.0,0.0015019304145326455,0.0015019304145326455,E0,hcp,-24.8531838207 +22,TetraBloechl,allKp_without_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,6.0,1.0,0.011430336278969465,0.011430336278969465,E0,hcp,-24.855651308600002 +23,TetraBloechl,allKp_with_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,14.0,1.0,0.0018126864147333238,0.0018126864147333238,E0,hcp,-24.8532610523 +24,TetraBloechl,allKp_with_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,44.0,1.0,2295.156764286093,2295.156764286093,E0,hcp,-595.2637729743 +25,TetraBloechl,allKp_without_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,40.0,1.0,0.00014666099606273718,-0.00014666099606273718,E0,hcp,-24.8527740994 +26,TetraBloechl,allKp_with_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,26.0,1.0,0.0007758775576923142,-0.0007758775576923142,E0,hcp,-24.852617721399998 +27,TetraBloechl,allKp_with_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,12.0,1.0,0.003161944275698891,0.003161944275698891,E0,hcp,-24.8535963808 +28,TetraBloechl,allKp_with_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,56.0,1.0,0.00010122468625688726,-0.00010122468625688726,E0,hcp,-24.852785391599998 +29,TetraBloechl,allKp_without_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,32.0,1.0,0.0006316725393825081,-0.0006316725393825081,E0,hcp,-24.8526535604 +30,TetraBloechl,allKp_with_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,8.0,1.0,0.010138643975720259,-0.010138643975720259,E0,hcp,-24.8502908108 +31,TetraBloechl,allKp_without_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,30.0,1.0,15421.086347627732,15421.086347627732,E0,hcp,-3857.4261850884004 +32,TetraBloechl,allKp_without_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,50.0,1.0,0.0001122588507525546,-0.0001122588507525546,E0,hcp,-24.8527826493 +33,TetraBloechl,allKp_without_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,4.0,1.0,0.1824845879361721,0.1824845879361721,E0,hcp,-24.8981630977 +34,TetraBloechl,allKp_with_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,38.0,1.0,5.750327300889289e-05,-5.750327300889289e-05,E0,hcp,-24.8527962576 +35,TetraBloechl,allKp_without_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,54.0,1.0,2.1865215158234733e-05,2.1865215158234733e-05,E0,hcp,-24.8528159829 +36,TetraBloechl,allKp_without_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,42.0,1.0,40669.85291066887,40669.85291066887,E0,hcp,-10132.454304904599 +37,TetraBloechl,allKp_without_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,60.0,1.0,1.081559567560437e-05,-1.081559567560437e-05,E0,hcp,-24.8528078608 +38,TetraBloechl,allKp_with_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,10.0,1.0,292050.0271634014,292050.0271634014,E0,hcp,-72607.492769128 +39,TetraBloechl,allKp_without_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,14.0,1.0,0.0018123818214126372,0.0018123818214126372,E0,hcp,-24.853260976599998 +40,TetraBloechl,allKp_without_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,18.0,1.0,0.0035359480883467883,-0.0035359480883467883,E0,hcp,-24.8519317663 +41,TetraBloechl,allKp_with_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,48.0,1.0,0.0001487195157568912,-0.0001487195157568912,E0,hcp,-24.8527735878 +42,TetraBloechl,allKp_without_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,66.0,1.0,25056.790084834243,25056.790084834243,E0,hcp,-6252.169379938001 +43,TetraBloechl,allKp_with_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,36.0,1.0,8.042381952488357e-05,-8.042381952488357e-05,E0,hcp,-24.8527905612 +44,TetraBloechl,allKp_with_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,50.0,1.0,82049.17841123456,82049.17841123456,E0,hcp,-20416.379677923 +45,TetraBloechl,allKp_with_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,30.0,1.0,6.757231928775789e-05,6.757231928775789e-05,E0,hcp,-24.852827342399998 +46,TetraBloechl,allKp_with_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,6.0,1.0,0.011430336278969465,0.011430336278969465,E0,hcp,-24.855651308600002 +47,TetraBloechl,allKp_without_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,46.0,1.0,1089394.8296084355,1089394.8296084355,E0,hcp,-270770.0859413325 +48,TetraBloechl,allKp_with_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,28.0,1.0,412.26998968393235,412.26998968393235,E0,hcp,-127.3134900344 +49,TetraBloechl,allKp_without_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,52.0,1.0,4.6534694655043704e-05,-4.6534694655043704e-05,E0,hcp,-24.8527989836 +50,TetraBloechl,allKp_without_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,56.0,1.0,0.00010122468625688726,-0.00010122468625688726,E0,hcp,-24.852785391599998 +51,TetraBloechl,allKp_without_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,36.0,1.0,8.042381952488357e-05,-8.042381952488357e-05,E0,hcp,-24.8527905612 +52,TetraBloechl,allKp_with_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,42.0,1.0,6.030818715608889e-05,-6.030818715608889e-05,E0,hcp,-24.852795560500002 +53,TetraBloechl,allKp_with_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,22.0,1.0,0.00010808226075046182,-0.00010808226075046182,E0,hcp,-24.8527836873 +54,TetraBloechl,allKp_with_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,16.0,1.0,0.0022575128008088296,-0.0022575128008088296,E0,hcp,-24.852249493400002 +55,TetraBloechl,allKp_without_spin,VASP,Re,LDA,-24.8528105487795,0.0747302708651292,22.0,1.0,0.00010808226075046182,-0.00010808226075046182,E0,hcp,-24.8527836873 +0,TetraBloechl,allKp_with_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,46.0,1.0,0.14407280495202116,-0.14407280495202116,dB,hcp,4.584818471499999 +1,TetraBloechl,allKp_with_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,4.0,1.0,2.351909219759824,-2.351909219759824,dB,hcp,4.4834471312 +2,TetraBloechl,allKp_with_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,34.0,1.0,0.012168443747171277,0.012168443747171277,dB,hcp,4.5919921845000005 +3,TetraBloechl,allKp_without_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,12.0,1.0,0.19604984461021105,-0.19604984461021105,dB,hcp,4.5824319803 +4,TetraBloechl,allKp_without_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,10.0,1.0,1.090803354431745,-1.090803354431745,dB,hcp,4.5413499681000005 +5,TetraBloechl,allKp_without_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,44.0,1.0,0.012701142305802195,-0.012701142305802195,dB,hcp,4.590850314 +6,TetraBloechl,allKp_without_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,58.0,1.0,3320.82300445335,3320.82300445335,dB,hcp,157.0648126667 +7,TetraBloechl,allKp_with_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,60.0,1.0,0.08813010618423861,-0.08813010618423861,dB,hcp,4.5873870433 +8,TetraBloechl,allKp_without_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,38.0,1.0,0.11486952222387968,-0.11486952222387968,dB,hcp,4.5861593208 +9,TetraBloechl,allKp_with_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,54.0,1.0,544.2948965115912,544.2948965115912,dB,hcp,29.5823715787 +10,TetraBloechl,allKp_without_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,8.0,1.0,0.7813103242802483,-0.7813103242802483,dB,hcp,4.5555601347 +11,TetraBloechl,allKp_without_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,28.0,1.0,0.017626212026592272,-0.017626212026592272,dB,hcp,4.5906241827 +12,TetraBloechl,allKp_without_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,26.0,1.0,0.3484299876039417,-0.3484299876039417,dB,hcp,4.5754355474 +13,TetraBloechl,allKp_without_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,24.0,1.0,0.22341334461263607,-0.22341334461263607,dB,hcp,4.581175603399999 +14,TetraBloechl,allKp_with_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,20.0,1.0,0.011877199192232684,0.011877199192232684,dB,hcp,4.591978812200001 +15,TetraBloechl,allKp_without_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,16.0,1.0,0.043636579064062826,0.043636579064062826,dB,hcp,4.593437023 +16,TetraBloechl,allKp_without_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,64.0,1.0,0.09256408091027236,-0.09256408091027236,dB,hcp,4.5871834602999995 +17,TetraBloechl,allKp_without_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,48.0,1.0,0.17389454594883766,-0.17389454594883766,dB,hcp,4.5834492261 +18,TetraBloechl,allKp_with_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,18.0,1.0,0.028574648987602,-0.028574648987602,dB,hcp,4.5901214925 +19,TetraBloechl,allKp_with_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,52.0,1.0,0.0777162125224921,-0.0777162125224921,dB,hcp,4.5878651903000005 +20,TetraBloechl,allKp_without_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,62.0,1.0,0.09002005624898783,-0.09002005624898783,dB,hcp,4.5873002675 +21,TetraBloechl,allKp_without_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,20.0,1.0,0.011877199192232684,0.011877199192232684,dB,hcp,4.591978812200001 +22,TetraBloechl,allKp_without_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,6.0,1.0,0.562698528052298,0.562698528052298,dB,hcp,4.6172694071 +23,TetraBloechl,allKp_with_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,14.0,1.0,0.024135939356834682,-0.024135939356834682,dB,hcp,4.5903252929 +24,TetraBloechl,allKp_with_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,44.0,1.0,1445.4076517576252,1445.4076517576252,dB,hcp,70.9563643021 +25,TetraBloechl,allKp_without_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,40.0,1.0,0.014928215843480941,-0.014928215843480941,dB,hcp,4.5907480594 +26,TetraBloechl,allKp_with_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,26.0,1.0,0.3397588829943511,-0.3397588829943511,dB,hcp,4.5758336754 +27,TetraBloechl,allKp_with_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,12.0,1.0,0.19604984461021105,-0.19604984461021105,dB,hcp,4.5824319803 +28,TetraBloechl,allKp_with_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,56.0,1.0,0.07568195240663657,-0.07568195240663657,dB,hcp,4.587958592 +29,TetraBloechl,allKp_without_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,32.0,1.0,0.020984006509756303,0.020984006509756303,dB,hcp,4.5923969452 +30,TetraBloechl,allKp_with_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,8.0,1.0,0.7813103242802483,-0.7813103242802483,dB,hcp,4.5555601347 +31,TetraBloechl,allKp_without_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,30.0,1.0,1754.6856649793085,-1754.6856649793085,dB,hcp,-75.9737915858 +32,TetraBloechl,allKp_without_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,50.0,1.0,0.18634952765940765,-0.18634952765940765,dB,hcp,4.5828773639 +33,TetraBloechl,allKp_without_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,4.0,1.0,2.351909219759824,-2.351909219759824,dB,hcp,4.4834471312 +34,TetraBloechl,allKp_with_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,38.0,1.0,0.11486952222387968,-0.11486952222387968,dB,hcp,4.5861593208 +35,TetraBloechl,allKp_without_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,54.0,1.0,0.08267983665137922,-0.08267983665137922,dB,hcp,4.5876372888 +36,TetraBloechl,allKp_without_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,42.0,1.0,1445.4618523686468,1445.4618523686468,dB,hcp,70.9588528871 +37,TetraBloechl,allKp_without_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,60.0,1.0,0.08813010618423861,-0.08813010618423861,dB,hcp,4.5873870433 +38,TetraBloechl,allKp_with_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,10.0,1.0,3321.0999891153197,3321.0999891153197,dB,hcp,157.0775302332 +39,TetraBloechl,allKp_without_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,14.0,1.0,0.02740160357046643,-0.02740160357046643,dB,hcp,4.5901753521 +40,TetraBloechl,allKp_without_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,18.0,1.0,0.028574648987602,-0.028574648987602,dB,hcp,4.5901214925 +41,TetraBloechl,allKp_with_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,48.0,1.0,0.17389454594883766,-0.17389454594883766,dB,hcp,4.5834492261 +42,TetraBloechl,allKp_without_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,66.0,1.0,3321.045090029625,3321.045090029625,dB,hcp,157.0750095782 +43,TetraBloechl,allKp_with_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,36.0,1.0,0.11259451594425345,0.11259451594425345,dB,hcp,4.5966031808 +44,TetraBloechl,allKp_with_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,50.0,1.0,128.15103891088654,-128.15103891088654,dB,hcp,-1.2925362251 +45,TetraBloechl,allKp_with_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,30.0,1.0,0.08223656114504099,-0.08223656114504099,dB,hcp,4.5876576415 +46,TetraBloechl,allKp_with_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,6.0,1.0,0.562698528052298,0.562698528052298,dB,hcp,4.6172694071 +47,TetraBloechl,allKp_without_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,46.0,1.0,801.3766060860103,-801.3766060860103,dB,hcp,-32.2032403022 +48,TetraBloechl,allKp_with_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,28.0,1.0,1445.110266061765,1445.110266061765,dB,hcp,70.9427100357 +49,TetraBloechl,allKp_without_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,52.0,1.0,0.0777162125224921,-0.0777162125224921,dB,hcp,4.5878651903000005 +50,TetraBloechl,allKp_without_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,56.0,1.0,0.07568195240663657,-0.07568195240663657,dB,hcp,4.587958592 +51,TetraBloechl,allKp_without_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,36.0,1.0,0.11259451594425345,0.11259451594425345,dB,hcp,4.5966031808 +52,TetraBloechl,allKp_with_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,42.0,1.0,0.14383996263706908,-0.14383996263706908,dB,hcp,4.5848291623 +53,TetraBloechl,allKp_with_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,22.0,1.0,0.1562740815821282,-0.1562740815821282,dB,hcp,4.584258258 +54,TetraBloechl,allKp_with_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,16.0,1.0,0.049642093491992834,0.049642093491992834,dB,hcp,4.5937127622 +55,TetraBloechl,allKp_without_spin,VASP,Re,LDA,4.59143347849998,0.177936633913971,22.0,1.0,0.1562740815821282,-0.1562740815821282,dB,hcp,4.584258258 +0,TetraBloechl,allKp_with_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,46.0,1.0,0.0004630046488694584,0.0004630046488694584,v0,hcp,29.8665139529 +1,TetraBloechl,allKp_with_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,4.0,1.0,0.2165734001556656,-0.2165734001556656,v0,hcp,29.8016930449 +2,TetraBloechl,allKp_with_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,34.0,1.0,1.5726019949400196e-05,-1.5726019949400196e-05,v0,hcp,29.866370973400002 +3,TetraBloechl,allKp_without_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,12.0,1.0,0.0026781404648164643,-0.0026781404648164643,v0,hcp,29.8655758067 +4,TetraBloechl,allKp_without_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,10.0,1.0,0.01812921109674698,-0.01812921109674698,v0,hcp,29.8609611319 +5,TetraBloechl,allKp_without_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,44.0,1.0,0.00028960893399551034,-0.00028960893399551034,v0,hcp,29.866289174499997 +6,TetraBloechl,allKp_without_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,58.0,1.0,2.5824494287801034,-2.5824494287801034,v0,hcp,29.0950916223 +7,TetraBloechl,allKp_with_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,60.0,1.0,0.00016986663652766255,0.00016986663652766255,v0,hcp,29.866426403200002 +8,TetraBloechl,allKp_without_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,38.0,1.0,0.000737260557604434,0.000737260557604434,v0,hcp,29.8665958632 +9,TetraBloechl,allKp_with_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,54.0,1.0,0.3959241101029036,-0.3959241101029036,v0,hcp,29.7481274881 +10,TetraBloechl,allKp_without_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,8.0,1.0,0.035485881262712723,0.035485881262712723,v0,hcp,29.8769740168 +11,TetraBloechl,allKp_without_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,28.0,1.0,0.0003736358687505863,-0.0003736358687505863,v0,hcp,29.8662640787 +12,TetraBloechl,allKp_without_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,26.0,1.0,6.215042024248965e-06,6.215042024248965e-06,v0,hcp,29.866377526399997 +13,TetraBloechl,allKp_without_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,24.0,1.0,0.001997853754973866,0.001997853754973866,v0,hcp,29.8669723567 +14,TetraBloechl,allKp_with_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,20.0,1.0,0.002607031066631849,-0.002607031066631849,v0,hcp,29.8655970445 +15,TetraBloechl,allKp_without_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,16.0,1.0,0.0025442672261052467,0.0025442672261052467,v0,hcp,29.8671355506 +16,TetraBloechl,allKp_without_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,64.0,1.0,0.00032544962560619267,0.00032544962560619267,v0,hcp,29.8664728702 +17,TetraBloechl,allKp_without_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,48.0,1.0,0.0008169826513161266,0.0008169826513161266,v0,hcp,29.8666196733 +18,TetraBloechl,allKp_with_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,18.0,1.0,0.0014674391598093266,-0.0014674391598093266,v0,hcp,29.865937399299998 +19,TetraBloechl,allKp_with_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,52.0,1.0,3.4040595723729745e-05,-3.4040595723729745e-05,v0,hcp,29.8663655035 +20,TetraBloechl,allKp_without_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,62.0,1.0,0.000438163670252441,0.000438163670252441,v0,hcp,29.86650653380001 +21,TetraBloechl,allKp_without_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,20.0,1.0,0.002607031066631849,-0.002607031066631849,v0,hcp,29.8655970445 +22,TetraBloechl,allKp_without_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,6.0,1.0,0.07258768404710808,0.07258768404710808,v0,hcp,29.8880549806 +23,TetraBloechl,allKp_with_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,14.0,1.0,0.00890461479883098,0.00890461479883098,v0,hcp,29.8690351559 +24,TetraBloechl,allKp_with_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,44.0,1.0,1.5443678760544688,-1.5443678760544688,v0,hcp,29.405128958600002 +25,TetraBloechl,allKp_without_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,40.0,1.0,0.0002420876526945438,0.0002420876526945438,v0,hcp,29.866447973000003 +26,TetraBloechl,allKp_with_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,26.0,1.0,8.545704461153728e-06,-8.545704461153728e-06,v0,hcp,29.8663731179 +27,TetraBloechl,allKp_with_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,12.0,1.0,0.0026781404648164643,-0.0026781404648164643,v0,hcp,29.8655758067 +28,TetraBloechl,allKp_with_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,56.0,1.0,0.0005590360532767676,0.0005590360532767676,v0,hcp,29.866542634 +29,TetraBloechl,allKp_without_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,32.0,1.0,0.0001129752340013396,0.0001129752340013396,v0,hcp,29.8664094118 +30,TetraBloechl,allKp_with_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,8.0,1.0,0.035485881262712723,0.035485881262712723,v0,hcp,29.8769740168 +31,TetraBloechl,allKp_without_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,30.0,1.0,3.247311405701484,3.247311405701484,v0,hcp,30.836229893800002 +32,TetraBloechl,allKp_without_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,50.0,1.0,0.0002474666113398216,0.0002474666113398216,v0,hcp,29.8664495795 +33,TetraBloechl,allKp_without_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,4.0,1.0,0.2165734001556656,-0.2165734001556656,v0,hcp,29.8016930449 +34,TetraBloechl,allKp_with_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,38.0,1.0,0.000737260557604434,0.000737260557604434,v0,hcp,29.8665958632 +35,TetraBloechl,allKp_without_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,54.0,1.0,0.0004874371413893411,0.0004874371413893411,v0,hcp,29.86652125 +36,TetraBloechl,allKp_without_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,42.0,1.0,1.5444087404035194,-1.5444087404035194,v0,hcp,29.4051167539 +37,TetraBloechl,allKp_without_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,60.0,1.0,0.00016986663652766255,0.00016986663652766255,v0,hcp,29.866426403200002 +38,TetraBloechl,allKp_with_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,10.0,1.0,2.5825498905848057,-2.5825498905848057,v0,hcp,29.095061618000003 +39,TetraBloechl,allKp_without_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,14.0,1.0,0.00891525653199773,0.00891525653199773,v0,hcp,29.86903833420001 +40,TetraBloechl,allKp_without_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,18.0,1.0,0.0014674391598093266,-0.0014674391598093266,v0,hcp,29.865937399299998 +41,TetraBloechl,allKp_with_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,48.0,1.0,0.0008169826513161266,0.0008169826513161266,v0,hcp,29.8666196733 +42,TetraBloechl,allKp_without_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,66.0,1.0,2.5825286392616933,-2.5825286392616933,v0,hcp,29.095067965 +43,TetraBloechl,allKp_with_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,36.0,1.0,0.0009927913432514108,-0.0009927913432514108,v0,hcp,29.8660791594 +44,TetraBloechl,allKp_with_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,50.0,1.0,0.8647500840403763,0.8647500840403763,v0,hcp,30.1246451789 +45,TetraBloechl,allKp_with_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,30.0,1.0,0.001303268304465428,0.001303268304465428,v0,hcp,29.8667649092 +46,TetraBloechl,allKp_with_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,6.0,1.0,0.07258768404710808,0.07258768404710808,v0,hcp,29.8880549806 +47,TetraBloechl,allKp_without_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,46.0,1.0,2.0979486199698223,2.0979486199698223,v0,hcp,30.4929568864 +48,TetraBloechl,allKp_with_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,28.0,1.0,1.5441449899542847,-1.5441449899542847,v0,hcp,29.4051955266 +49,TetraBloechl,allKp_without_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,52.0,1.0,3.4040595723729745e-05,-3.4040595723729745e-05,v0,hcp,29.8663655035 +50,TetraBloechl,allKp_without_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,56.0,1.0,0.0005590360532767676,0.0005590360532767676,v0,hcp,29.866542634 +51,TetraBloechl,allKp_without_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,36.0,1.0,0.0009927913432514108,-0.0009927913432514108,v0,hcp,29.8660791594 +52,TetraBloechl,allKp_with_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,42.0,1.0,0.0001518805237724765,0.0001518805237724765,v0,hcp,29.866421031399998 +53,TetraBloechl,allKp_with_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,22.0,1.0,0.002648762998683375,0.002648762998683375,v0,hcp,29.867166759699998 +54,TetraBloechl,allKp_with_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,16.0,1.0,0.0025334168971685857,0.0025334168971685857,v0,hcp,29.86713231 +55,TetraBloechl,allKp_without_spin,VASP,Re,LDA,29.8663756701922,0.0019858730015100802,22.0,1.0,0.002648762998683375,0.002648762998683375,v0,hcp,29.867166759699998 +0,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,62.0,1.0,0.03314989579290052,0.03314989579290052,B,hcp,57.8508570867 +1,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,18.0,1.0,0.1873519442819866,0.1873519442819866,B,hcp,57.9400347311 +2,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,64.0,1.0,0.017142200964287792,0.017142200964287792,B,hcp,57.841599566899994 +3,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,42.0,1.0,0.11026935681621887,0.11026935681621887,B,hcp,57.8954565712 +4,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,6.0,1.0,0.014856690124946722,-0.014856690124946722,B,hcp,57.8230940687 +5,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,54.0,1.0,0.02615230367015241,0.02615230367015241,B,hcp,57.8468102612 +6,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,28.0,1.0,0.12172437562116968,0.12172437562116968,B,hcp,57.9020812017 +7,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,10.0,1.0,0.06062342650691323,0.06062342650691323,B,hcp,57.866745492700005 +8,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,34.0,1.0,0.08687126219154685,0.08687126219154685,B,hcp,57.8819250586 +9,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,8.0,1.0,0.38101361732994304,-0.38101361732994304,B,hcp,57.611339344499996 +10,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,46.0,1.0,0.116224513135526,0.116224513135526,B,hcp,57.8989005385 +11,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,62.0,1.0,0.03314989579290052,0.03314989579290052,B,hcp,57.8508570867 +12,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,16.0,1.0,0.06482909881324912,0.06482909881324912,B,hcp,57.8691777039 +13,TetraBloechl,allKp_with_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,4.0,1.0,1.9754363368377883,1.9754363368377883,B,hcp,58.9741140814 +14,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,50.0,1.0,0.09868865950334063,0.09868865950334063,B,hcp,57.8887592587 +15,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,14.0,1.0,0.008986432247040713,-0.008986432247040713,B,hcp,57.8264889378 +16,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,44.0,1.0,0.13057247768936706,0.13057247768936706,B,hcp,57.9071982083 +17,TetraBloechl,allKp_with_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,8.0,1.0,5.552725704271368,-5.552725704271368,B,hcp,54.6204510525 +18,TetraBloechl,allKp_with_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,6.0,1.0,1.4531487743618676,-1.4531487743618676,B,hcp,56.9913055076 +19,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,12.0,1.0,0.2679961566016966,0.2679961566016966,B,hcp,57.9866726387 +20,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,56.0,1.0,0.0982612500374638,0.0982612500374638,B,hcp,57.8885120806 +21,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,20.0,1.0,0.1677846627554896,0.1677846627554896,B,hcp,57.9287186423 +22,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,24.0,1.0,0.04957219482347059,0.04957219482347059,B,hcp,57.860354379099995 +23,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,32.0,1.0,0.08442496933853677,0.08442496933853677,B,hcp,57.880510326199996 +24,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,58.0,1.0,0.10810630073441506,0.10810630073441506,B,hcp,57.8942056394 +25,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,26.0,1.0,0.15368408403809844,0.15368408403809844,B,hcp,57.9205640399 +26,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,60.0,1.0,0.11870304575414145,0.11870304575414145,B,hcp,57.900333915699996 +27,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,30.0,1.0,0.1122927389482086,0.1122927389482086,B,hcp,57.8966267272 +28,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,36.0,1.0,0.11026826105014004,0.11026826105014004,B,hcp,57.8954559375 +29,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,38.0,1.0,0.11362895107378428,0.11362895107378428,B,hcp,57.8973994812 +30,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,48.0,1.0,0.09818924089692208,0.09818924089692208,B,hcp,57.88847043649999 +31,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,52.0,1.0,0.11284742569953375,0.11284742569953375,B,hcp,57.896947511899995 +32,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,22.0,1.0,0.10006085518994913,0.10006085518994913,B,hcp,57.8895528226 +33,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,40.0,1.0,0.08745320355211357,0.08745320355211357,B,hcp,57.88226160510001 +34,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,64.0,1.0,0.017142200964287792,0.017142200964287792,B,hcp,57.841599566899994 +35,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,57.831685943074596,0.00913242285459879,54.0,1.0,0.02615230367015241,0.02615230367015241,B,hcp,57.8468102612 +0,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,62.0,1.0,1.2723410351720385e-06,1.2723410351720385e-06,E0,hcp,-12.4037736971 +1,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,18.0,1.0,0.0005315867634142057,0.0005315867634142057,E0,hcp,-12.403839476099998 +2,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,64.0,1.0,1.5903077331566166e-05,-1.5903077331566166e-05,E0,hcp,-12.403771566700001 +3,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,42.0,1.0,0.00013263690800745996,-0.00013263690800745996,E0,hcp,-12.4037570873 +4,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,6.0,1.0,0.044191364836995886,0.044191364836995886,E0,hcp,-12.409254936099998 +5,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,54.0,1.0,1.042893677739851e-05,-1.042893677739851e-05,E0,hcp,-12.403772245699999 +6,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,28.0,1.0,7.147678302796379e-05,7.147678302796379e-05,E0,hcp,-12.4037824051 +7,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,10.0,1.0,0.002379714372927632,-0.002379714372927632,E0,hcp,-12.4034783649 +8,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,34.0,1.0,0.00013132682282475462,-0.00013132682282475462,E0,hcp,-12.4037572498 +9,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,8.0,1.0,0.011667634668728923,-0.011667634668728923,E0,hcp,-12.4023263123 +10,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,46.0,1.0,0.00011897654896835727,-0.00011897654896835727,E0,hcp,-12.4037587817 +11,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,62.0,1.0,1.2723410351720385e-06,1.2723410351720385e-06,E0,hcp,-12.4037736971 +12,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,16.0,1.0,9.110519200509168e-05,-9.110519200509168e-05,E0,hcp,-12.4037622388 +13,TetraBloechl,allKp_with_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,4.0,1.0,0.010958188468981514,-0.010958188468981514,E0,hcp,-12.4024143104 +14,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,50.0,1.0,0.00012144595877743154,-0.00012144595877743154,E0,hcp,-12.4037584754 +15,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,14.0,1.0,0.0006413837002836253,-0.0006413837002836253,E0,hcp,-12.403693983499998 +16,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,44.0,1.0,8.623248132088056e-05,-8.623248132088056e-05,E0,hcp,-12.403762843199999 +17,TetraBloechl,allKp_with_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,8.0,1.0,0.035190867262081205,-0.035190867262081205,E0,hcp,-12.399408543800002 +18,TetraBloechl,allKp_with_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,6.0,1.0,0.015086994097178275,-0.015086994097178275,E0,hcp,-12.4019021827 +19,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,12.0,1.0,0.0054441272743525745,0.0054441272743525745,E0,hcp,-12.4044488165 +20,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,56.0,1.0,0.00014594817974569843,-0.00014594817974569843,E0,hcp,-12.403755436199999 +21,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,20.0,1.0,0.0005458251723681404,0.0005458251723681404,E0,hcp,-12.4038412422 +22,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,24.0,1.0,0.0003103578244010324,-0.0003103578244010324,E0,hcp,-12.4037350432 +23,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,32.0,1.0,0.0001666007657565644,-0.0001666007657565644,E0,hcp,-12.4037528745 +24,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,58.0,1.0,0.00012513757729282278,-0.00012513757729282278,E0,hcp,-12.4037580175 +25,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,26.0,1.0,2.5792014068513452e-06,2.5792014068513452e-06,E0,hcp,-12.403773859200001 +26,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,60.0,1.0,0.00011275505519727518,-0.00011275505519727518,E0,hcp,-12.403759553399999 +27,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,30.0,1.0,0.00012930082647226942,-0.00012930082647226942,E0,hcp,-12.4037575011 +28,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,36.0,1.0,3.3278434869826823e-05,-3.3278434869826823e-05,E0,hcp,-12.4037694115 +29,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,38.0,1.0,0.00013707910455079168,-0.00013707910455079168,E0,hcp,-12.403756536300001 +30,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,48.0,1.0,0.00014065221074899674,-0.00014065221074899674,E0,hcp,-12.4037560931 +31,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,52.0,1.0,0.00011442954561556472,-0.00011442954561556472,E0,hcp,-12.4037593457 +32,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,22.0,1.0,0.00030658236042661565,-0.00030658236042661565,E0,hcp,-12.4037355115 +33,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,40.0,1.0,0.00015935780862838235,-0.00015935780862838235,E0,hcp,-12.4037537729 +34,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,64.0,1.0,1.5903077331566166e-05,-1.5903077331566166e-05,E0,hcp,-12.403771566700001 +35,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,-12.4037735392817,2.68817576828153e-06,54.0,1.0,1.042893677739851e-05,-1.042893677739851e-05,E0,hcp,-12.403772245699999 +0,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,62.0,1.0,0.04016078927964983,0.04016078927964983,dB,hcp,3.4972937548000003 +1,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,18.0,1.0,2.4704413815841137,2.4704413815841137,dB,hcp,3.5822536856 +2,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,64.0,1.0,0.20926895274117635,0.20926895274117635,dB,hcp,3.5032055898000003 +3,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,42.0,1.0,2.5948924505948474,2.5948924505948474,dB,hcp,3.5866043578 +4,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,6.0,1.0,0.5601034663928699,0.5601034663928699,dB,hcp,3.5154703777 +5,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,54.0,1.0,0.07525092437154265,-0.07525092437154265,dB,hcp,3.4932590885000003 +6,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,28.0,1.0,2.2133057888976153,2.2133057888976153,dB,hcp,3.5732645087 +7,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,10.0,1.0,1.071775239147795,1.071775239147795,dB,hcp,3.5333578588999996 +8,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,34.0,1.0,2.57418456087298,2.57418456087298,dB,hcp,3.5858804328 +9,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,8.0,1.0,2.0322717374221506,2.0322717374221506,dB,hcp,3.5669357577999996 +10,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,46.0,1.0,2.6646808350983444,2.6646808350983444,dB,hcp,3.5890440827999996 +11,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,62.0,1.0,0.04016078927964983,0.04016078927964983,dB,hcp,3.4972937548000003 +12,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,16.0,1.0,2.6828060289763243,2.6828060289763243,dB,hcp,3.5896777195999996 +13,TetraBloechl,allKp_with_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,4.0,1.0,2.8027328277711967,2.8027328277711967,dB,hcp,3.5938702282999997 +14,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,50.0,1.0,2.484261877386299,2.484261877386299,dB,hcp,3.5827368349 +15,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,14.0,1.0,1.3644727282038125,1.3644727282038125,dB,hcp,3.5435902405 +16,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,44.0,1.0,2.6563176108957145,2.6563176108957145,dB,hcp,3.5887517137000002 +17,TetraBloechl,allKp_with_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,8.0,1.0,50.71420127128899,-50.71420127128899,dB,hcp,1.7229771997 +18,TetraBloechl,allKp_with_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,6.0,1.0,2.7929446044076927,2.7929446044076927,dB,hcp,3.5935280427999996 +19,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,12.0,1.0,1.920204648671318,1.920204648671318,dB,hcp,3.5630180158999996 +20,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,56.0,1.0,2.444400657824404,2.444400657824404,dB,hcp,3.5813433306 +21,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,20.0,1.0,2.4819263289226012,2.4819263289226012,dB,hcp,3.5826551867000003 +22,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,24.0,1.0,2.491217837540964,2.491217837540964,dB,hcp,3.5829800076 +23,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,32.0,1.0,2.46436262585946,2.46436262585946,dB,hcp,3.582041179 +24,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,58.0,1.0,2.6722393285517865,2.6722393285517865,dB,hcp,3.5893083194 +25,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,26.0,1.0,2.6687104672936104,2.6687104672936104,dB,hcp,3.5891849543000003 +26,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,60.0,1.0,2.6035516909952854,2.6035516909952854,dB,hcp,3.5869070752999996 +27,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,30.0,1.0,2.5536533214574044,2.5536533214574044,dB,hcp,3.5851626832999997 +28,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,36.0,1.0,2.422085700844416,2.422085700844416,dB,hcp,3.5805632243 +29,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,38.0,1.0,2.5856184997382767,2.5856184997382767,dB,hcp,3.5862801507 +30,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,48.0,1.0,2.4029123961183245,2.4029123961183245,dB,hcp,3.5798929467 +31,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,52.0,1.0,2.5114258774074254,2.5114258774074254,dB,hcp,3.5836864584 +32,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,22.0,1.0,2.3748060008246403,2.3748060008246403,dB,hcp,3.5789103781000002 +33,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,40.0,1.0,2.356965730117378,2.356965730117378,dB,hcp,3.5782867019 +34,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,64.0,1.0,0.20926895274117635,0.20926895274117635,dB,hcp,3.5032055898000003 +35,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,3.49588977787286,0.00974040268082915,54.0,1.0,0.07525092437154265,-0.07525092437154265,dB,hcp,3.4932590885000003 +0,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,62.0,1.0,0.0004818314521613956,0.0004818314521613956,v0,hcp,48.381164403 +1,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,18.0,1.0,0.0022668613740726025,0.0022668613740726025,v0,hcp,48.3820280171 +2,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,64.0,1.0,8.94742102966133e-05,-8.94742102966133e-05,v0,hcp,48.380888 +3,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,42.0,1.0,0.004215047932089175,0.004215047932089175,v0,hcp,48.3829705679 +4,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,6.0,1.0,0.052413236539450056,-0.052413236539450056,v0,hcp,48.355573276499996 +5,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,54.0,1.0,0.0007916332604510594,0.0007916332604510594,v0,hcp,48.381314288 +6,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,28.0,1.0,0.005538216550281406,0.005538216550281406,v0,hcp,48.3836107292 +7,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,10.0,1.0,0.006314173296058145,0.006314173296058145,v0,hcp,48.3839861443 +8,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,34.0,1.0,0.0037766452508008032,0.0037766452508008032,v0,hcp,48.3827584646 +9,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,8.0,1.0,0.00905201869241278,0.00905201869241278,v0,hcp,48.3853107394 +10,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,46.0,1.0,0.0048077130428221355,0.0048077130428221355,v0,hcp,48.3832573048 +11,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,62.0,1.0,0.0004818314521613956,0.0004818314521613956,v0,hcp,48.381164403 +12,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,16.0,1.0,0.00043953441601146095,0.00043953441601146095,v0,hcp,48.3811439393 +13,TetraBloechl,allKp_with_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,4.0,1.0,0.7567961465246924,0.7567961465246924,v0,hcp,48.7470763121 +14,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,50.0,1.0,0.004357528240253534,0.004357528240253534,v0,hcp,48.383039501199995 +15,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,14.0,1.0,0.008406773981963564,0.008406773981963564,v0,hcp,48.38499856399999 +16,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,44.0,1.0,0.004653985328159418,0.004653985328159418,v0,hcp,48.383182929899995 +17,TetraBloechl,allKp_with_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,8.0,1.0,0.3322891882450259,0.3322891882450259,v0,hcp,48.5416958923 +18,TetraBloechl,allKp_with_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,6.0,1.0,0.14611585135127275,0.14611585135127275,v0,hcp,48.451623498100005 +19,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,12.0,1.0,0.015259056713440002,0.015259056713440002,v0,hcp,48.3883137622 +20,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,56.0,1.0,0.0047405144603933,0.0047405144603933,v0,hcp,48.383224793500005 +21,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,20.0,1.0,0.005262692089603324,0.005262692089603324,v0,hcp,48.3834774279 +22,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,24.0,1.0,0.004528374682851062,0.004528374682851062,v0,hcp,48.3831221583 +23,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,32.0,1.0,0.0047214871292458,0.0047214871292458,v0,hcp,48.3832155879 +24,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,58.0,1.0,0.004259995599314974,0.004259995599314974,v0,hcp,48.382992314 +25,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,26.0,1.0,0.003934138911975732,0.003934138911975732,v0,hcp,48.3828346615 +26,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,60.0,1.0,0.004527490656886408,0.004527490656886408,v0,hcp,48.3831217306 +27,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,30.0,1.0,0.00487424193993766,0.00487424193993766,v0,hcp,48.3832894921 +28,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,36.0,1.0,0.004642229456889133,0.004642229456889133,v0,hcp,48.38317724229999 +29,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,38.0,1.0,0.005143579045547121,0.005143579045547121,v0,hcp,48.3834197999 +30,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,48.0,1.0,0.004681572850031721,0.004681572850031721,v0,hcp,48.383196276999996 +31,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,52.0,1.0,0.004554015570009571,0.004554015570009571,v0,hcp,48.383134563599995 +32,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,22.0,1.0,0.0067164710501863185,0.0067164710501863185,v0,hcp,48.3841807797 +33,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,40.0,1.0,0.004797891611395787,0.004797891611395787,v0,hcp,48.38325255310001 +34,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,64.0,1.0,8.94742102966133e-05,-8.94742102966133e-05,v0,hcp,48.380888 +35,TetraBloechl,allKp_without_spin,VASP,Sc,LDA,48.3809312884562,0.000392455173357189,54.0,1.0,0.0007916332604510594,0.0007916332604510594,v0,hcp,48.381314288 +0,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,10.0,1.0,0.188429300610785,0.188429300610785,B,hcp,304.4181396152 +1,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,62.0,1.0,0.00684344841918076,-0.00684344841918076,B,hcp,303.82481194860003 +2,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,6.0,1.0,0.3608905863893296,-0.3608905863893296,B,hcp,302.7490552786 +3,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,28.0,1.0,0.016530327041275578,-0.016530327041275578,B,hcp,303.7953787936 +4,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,66.0,1.0,0.009757837297177307,0.009757837297177307,B,hcp,303.8752542257 +5,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,18.0,1.0,0.034840512641837316,-0.034840512641837316,B,hcp,303.7397440993 +6,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,18.0,1.0,0.034840512641837316,-0.034840512641837316,B,hcp,303.7397440993 +7,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,26.0,1.0,0.014068385504687878,0.014068385504687878,B,hcp,303.888351637 +8,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,44.0,1.0,0.010225261697739277,0.010225261697739277,B,hcp,303.8766744742 +9,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,46.0,1.0,0.019776790986935945,0.019776790986935945,B,hcp,303.9056963762 +10,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,56.0,1.0,0.00048213753617894455,0.00048213753617894455,B,hcp,303.8470704196 +11,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,48.0,1.0,0.0018245372703218894,0.0018245372703218894,B,hcp,303.8511492422 +12,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,22.0,1.0,0.027189915864453542,-0.027189915864453542,B,hcp,303.7629901014 +13,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,60.0,1.0,0.0021780256475468305,0.0021780256475468305,B,hcp,303.8522233011 +14,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,36.0,1.0,0.029875179493477205,0.029875179493477205,B,hcp,303.9363798859 +15,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,46.0,1.0,0.019776790986935945,0.019776790986935945,B,hcp,303.9056963762 +16,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,54.0,1.0,0.004838254446176823,0.004838254446176823,B,hcp,303.8603062894 +17,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,14.0,1.0,0.10287309277905228,0.10287309277905228,B,hcp,304.1581808375 +18,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,26.0,1.0,0.014068385504687878,0.014068385504687878,B,hcp,303.888351637 +19,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,48.0,1.0,0.0018245372703218894,0.0018245372703218894,B,hcp,303.8511492422 +20,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,24.0,1.0,0.01028852715114627,0.01028852715114627,B,hcp,303.87686670349996 +21,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,4.0,1.0,0.2818736377321542,0.2818736377321542,B,hcp,304.7020661271 +22,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,58.0,1.0,0.011273582986833288,-0.011273582986833288,B,hcp,303.8113511794 +23,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,50.0,1.0,0.0018694231813380366,-0.0018694231813380366,B,hcp,303.8399253057 +24,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,14.0,1.0,0.10287309277905228,0.10287309277905228,B,hcp,304.1581808375 +25,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,66.0,1.0,0.009757837297177307,0.009757837297177307,B,hcp,303.8752542257 +26,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,64.0,1.0,9.272811943516804e-05,9.272811943516804e-05,B,hcp,303.84588721619997 +27,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,58.0,1.0,0.011273582986833288,-0.011273582986833288,B,hcp,303.8113511794 +28,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,62.0,1.0,0.00684344841918076,-0.00684344841918076,B,hcp,303.82481194860003 +29,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,20.0,1.0,0.03431611671857463,0.03431611671857463,B,hcp,303.94987347849997 +30,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,50.0,1.0,0.0018694231813380366,-0.0018694231813380366,B,hcp,303.8399253057 +31,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,54.0,1.0,0.004838254446176823,0.004838254446176823,B,hcp,303.8603062894 +32,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,20.0,1.0,0.03431611671857463,0.03431611671857463,B,hcp,303.94987347849997 +33,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,16.0,1.0,0.031649886121773524,0.031649886121773524,B,hcp,303.941772254 +34,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,32.0,1.0,0.014130110340126229,0.014130110340126229,B,hcp,303.8885391852 +35,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,16.0,1.0,0.031649886121773524,0.031649886121773524,B,hcp,303.941772254 +36,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,4.0,1.0,0.2830873761353607,0.2830873761353607,B,hcp,304.7057540179 +37,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,42.0,1.0,0.0163551769023849,-0.0163551769023849,B,hcp,303.79591097959997 +38,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,34.0,1.0,0.013505522194767857,-0.013505522194767857,B,hcp,303.8045695302 +39,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,56.0,1.0,0.00048213753617894455,0.00048213753617894455,B,hcp,303.8470704196 +40,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,38.0,1.0,0.0010986788763729964,-0.0010986788763729964,B,hcp,303.8422671784 +41,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,22.0,1.0,0.027189915864453542,-0.027189915864453542,B,hcp,303.7629901014 +42,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,8.0,1.0,0.0005345995751594693,0.0005345995751594693,B,hcp,303.8472298232 +43,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,34.0,1.0,0.013505522194767857,-0.013505522194767857,B,hcp,303.8045695302 +44,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,40.0,1.0,0.0029382083055941076,0.0029382083055941076,B,hcp,303.8545330827 +45,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,30.0,1.0,0.011653816372196864,0.011653816372196864,B,hcp,303.8810150748 +46,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,12.0,1.0,0.23589191088844175,-0.23589191088844175,B,hcp,303.128858261 +47,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,44.0,1.0,0.010225261697739277,0.010225261697739277,B,hcp,303.8766744742 +48,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,70.0,1.0,0.00025383464564725195,0.00025383464564725195,B,hcp,303.8463767313 +49,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,6.0,1.0,0.3608905863893296,-0.3608905863893296,B,hcp,302.7490552786 +50,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,42.0,1.0,0.0163551769023849,-0.0163551769023849,B,hcp,303.79591097959997 +51,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,30.0,1.0,0.011653816372196864,0.011653816372196864,B,hcp,303.8810150748 +52,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,52.0,1.0,0.0007090965533855841,0.0007090965533855841,B,hcp,303.8477600246 +53,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,52.0,1.0,0.0007090965533855841,0.0007090965533855841,B,hcp,303.8477600246 +54,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,38.0,1.0,0.0010986788763729964,-0.0010986788763729964,B,hcp,303.8422671784 +55,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,60.0,1.0,0.0021780256475468305,0.0021780256475468305,B,hcp,303.8522233011 +56,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,68.0,1.0,0.006116508367964304,-0.006116508367964304,B,hcp,303.827020724 +57,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,12.0,1.0,0.23559022457686696,-0.23559022457686696,B,hcp,303.1297749216 +58,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,40.0,1.0,0.0029382083055941076,0.0029382083055941076,B,hcp,303.8545330827 +59,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,10.0,1.0,0.188429300610785,0.188429300610785,B,hcp,304.4181396152 +60,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,32.0,1.0,0.014130110340126229,0.014130110340126229,B,hcp,303.8885391852 +61,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,28.0,1.0,0.016530327041275578,-0.016530327041275578,B,hcp,303.7953787936 +62,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,8.0,1.0,0.0005345995751594693,0.0005345995751594693,B,hcp,303.8472298232 +63,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,24.0,1.0,0.01028852715114627,0.01028852715114627,B,hcp,303.87686670349996 +64,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,64.0,1.0,9.272811943516804e-05,9.272811943516804e-05,B,hcp,303.84588721619997 +65,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,303.84560546588403,0.00548514008782858,36.0,1.0,0.029875179493477205,0.029875179493477205,B,hcp,303.9363798859 +0,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,10.0,1.0,0.017413924555615787,0.017413924555615787,E0,hcp,-20.7536787749 +1,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,62.0,1.0,5.129126250657204e-05,-5.129126250657204e-05,E0,hcp,-20.7500547312 +2,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,6.0,1.0,0.181050108966231,-0.181050108966231,E0,hcp,-20.7124973582 +3,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,28.0,1.0,0.0016926764526586915,-0.0016926764526586915,E0,hcp,-20.7497141427 +4,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,66.0,1.0,2.133858577720708e-05,-2.133858577720708e-05,E0,hcp,-20.7500609464 +5,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,18.0,1.0,0.0014901033993205488,0.0014901033993205488,E0,hcp,-20.750374571600002 +6,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,18.0,1.0,0.0014901033993205488,0.0014901033993205488,E0,hcp,-20.750374571600002 +7,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,26.0,1.0,0.0006547407299705213,0.0006547407299705213,E0,hcp,-20.7502012333 +8,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,44.0,1.0,8.99084902402273e-05,-8.99084902402273e-05,E0,hcp,-20.7500467181 +9,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,46.0,1.0,0.00013246719469590257,0.00013246719469590257,E0,hcp,-20.7500928612 +10,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,56.0,1.0,4.3111047305898105e-05,-4.3111047305898105e-05,E0,hcp,-20.7500564286 +11,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,48.0,1.0,3.9037325197462064e-05,-3.9037325197462064e-05,E0,hcp,-20.7500572739 +12,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,22.0,1.0,0.003404478288442217,-0.003404478288442217,E0,hcp,-20.7493589427 +13,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,60.0,1.0,5.551449976525413e-06,5.551449976525413e-06,E0,hcp,-20.7500665261 +14,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,36.0,1.0,0.0003224198492580687,0.0003224198492580687,E0,hcp,-20.7501322765 +15,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,46.0,1.0,0.00013246719469590257,0.00013246719469590257,E0,hcp,-20.7500928612 +16,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,54.0,1.0,7.773327318203225e-06,-7.773327318203225e-06,E0,hcp,-20.7500637612 +17,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,14.0,1.0,0.0059290995344455635,0.0059290995344455635,E0,hcp,-20.751295666199997 +18,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,26.0,1.0,0.0006547407299705213,0.0006547407299705213,E0,hcp,-20.7502012333 +19,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,48.0,1.0,3.9037325197462064e-05,-3.9037325197462064e-05,E0,hcp,-20.7500572739 +20,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,24.0,1.0,0.0009938413483550814,0.0009938413483550814,E0,hcp,-20.7502715969 +21,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,4.0,1.0,0.3807760284353293,0.3807760284353293,E0,hcp,-20.829076649 +22,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,58.0,1.0,8.28609677809071e-06,-8.28609677809071e-06,E0,hcp,-20.7500636548 +23,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,50.0,1.0,0.00010215375286003298,-0.00010215375286003298,E0,hcp,-20.7500441772 +24,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,14.0,1.0,0.0059290995344455635,0.0059290995344455635,E0,hcp,-20.751295666199997 +25,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,66.0,1.0,2.133858577720708e-05,-2.133858577720708e-05,E0,hcp,-20.7500609464 +26,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,64.0,1.0,3.31291944210599e-05,3.31291944210599e-05,E0,hcp,-20.7500722485 +27,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,58.0,1.0,8.28609677809071e-06,-8.28609677809071e-06,E0,hcp,-20.7500636548 +28,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,62.0,1.0,5.129126250657204e-05,-5.129126250657204e-05,E0,hcp,-20.7500547312 +29,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,20.0,1.0,0.0010700902647542221,0.0010700902647542221,E0,hcp,-20.7502874186 +30,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,50.0,1.0,0.00010215375286003298,-0.00010215375286003298,E0,hcp,-20.7500441772 +31,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,54.0,1.0,7.773327318203225e-06,-7.773327318203225e-06,E0,hcp,-20.7500637612 +32,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,20.0,1.0,0.0010700902647542221,0.0010700902647542221,E0,hcp,-20.7502874186 +33,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,16.0,1.0,0.007062620980105698,-0.007062620980105698,E0,hcp,-20.7485998757 +34,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,32.0,1.0,0.000118797073916984,-0.000118797073916984,E0,hcp,-20.7500407237 +35,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,16.0,1.0,0.007062620980105698,-0.007062620980105698,E0,hcp,-20.7485998757 +36,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,4.0,1.0,0.3807774457802503,0.3807774457802503,E0,hcp,-20.8290769431 +37,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,42.0,1.0,1.8910925959985377e-05,1.8910925959985377e-05,E0,hcp,-20.7500692982 +38,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,34.0,1.0,0.0004337093347668311,-0.0004337093347668311,E0,hcp,-20.749975379200002 +39,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,56.0,1.0,4.3111047305898105e-05,-4.3111047305898105e-05,E0,hcp,-20.7500564286 +40,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,38.0,1.0,7.488154962970567e-05,-7.488154962970567e-05,E0,hcp,-20.7500498362 +41,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,22.0,1.0,0.003404478288442217,-0.003404478288442217,E0,hcp,-20.7493589427 +42,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,8.0,1.0,0.004614833993215165,-0.004614833993215165,E0,hcp,-20.7491077931 +43,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,34.0,1.0,0.0004337093347668311,-0.0004337093347668311,E0,hcp,-20.749975379200002 +44,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,40.0,1.0,7.724170842500509e-06,-7.724170842500509e-06,E0,hcp,-20.7500637714 +45,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,30.0,1.0,0.0010444416708723708,0.0010444416708723708,E0,hcp,-20.7502820965 +46,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,12.0,1.0,0.015374612623976372,-0.015374612623976372,E0,hcp,-20.746875132 +47,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,44.0,1.0,8.99084902402273e-05,-8.99084902402273e-05,E0,hcp,-20.7500467181 +48,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,70.0,1.0,3.083137033341016e-05,3.083137033341016e-05,E0,hcp,-20.7500717717 +49,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,6.0,1.0,0.181050108966231,-0.181050108966231,E0,hcp,-20.7124973582 +50,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,42.0,1.0,1.8910925959985377e-05,1.8910925959985377e-05,E0,hcp,-20.7500692982 +51,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,30.0,1.0,0.0010444416708723708,0.0010444416708723708,E0,hcp,-20.7502820965 +52,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,52.0,1.0,7.597002329573907e-05,7.597002329573907e-05,E0,hcp,-20.750081138 +53,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,52.0,1.0,7.597002329573907e-05,7.597002329573907e-05,E0,hcp,-20.750081138 +54,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,38.0,1.0,7.488154962970567e-05,-7.488154962970567e-05,E0,hcp,-20.7500498362 +55,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,60.0,1.0,5.551449976525413e-06,5.551449976525413e-06,E0,hcp,-20.7500665261 +56,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,68.0,1.0,4.347731120826367e-05,-4.347731120826367e-05,E0,hcp,-20.7500563526 +57,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,12.0,1.0,0.01537387431303973,-0.01537387431303973,E0,hcp,-20.7468752852 +58,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,40.0,1.0,7.724170842500509e-06,-7.724170842500509e-06,E0,hcp,-20.7500637714 +59,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,10.0,1.0,0.017413924555615787,0.017413924555615787,E0,hcp,-20.7536787749 +60,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,32.0,1.0,0.000118797073916984,-0.000118797073916984,E0,hcp,-20.7500407237 +61,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,28.0,1.0,0.0016926764526586915,-0.0016926764526586915,E0,hcp,-20.7497141427 +62,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,8.0,1.0,0.004614833993215165,-0.004614833993215165,E0,hcp,-20.7491077931 +63,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,24.0,1.0,0.0009938413483550814,0.0009938413483550814,E0,hcp,-20.7502715969 +64,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,64.0,1.0,3.31291944210599e-05,3.31291944210599e-05,E0,hcp,-20.7500722485 +65,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,-20.7500653741705,2.8826670838367e-06,36.0,1.0,0.0003224198492580687,0.0003224198492580687,E0,hcp,-20.7501322765 +0,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,10.0,1.0,0.581589131094321,0.581589131094321,dB,hcp,4.6636758167000005 +1,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,62.0,1.0,0.08329412421328647,-0.08329412421328647,dB,hcp,4.6328471135 +2,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,6.0,1.0,1.136854433559524,-1.136854433559524,dB,hcp,4.5839965855 +3,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,28.0,1.0,0.02586834770418708,0.02586834770418708,dB,hcp,4.6379086599 +4,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,66.0,1.0,0.012008420424505818,-0.012008420424505818,dB,hcp,4.6361524243000005 +5,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,18.0,1.0,0.12306275564074752,-0.12306275564074752,dB,hcp,4.6310031576999995 +6,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,18.0,1.0,0.12306275564074752,-0.12306275564074752,dB,hcp,4.6310031576999995 +7,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,26.0,1.0,0.5553073724533768,-0.5553073724533768,dB,hcp,4.6109612317 +8,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,44.0,1.0,0.09575350806959763,-0.09575350806959763,dB,hcp,4.6322694081 +9,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,46.0,1.0,0.07753289871271475,0.07753289871271475,dB,hcp,4.6403041949 +10,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,56.0,1.0,0.02362651206017442,0.02362651206017442,dB,hcp,4.6378047125 +11,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,48.0,1.0,0.10024787500440964,0.10024787500440964,dB,hcp,4.6413574223000005 +12,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,22.0,1.0,0.508186871761793,-0.508186871761793,dB,hcp,4.6131460723 +13,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,60.0,1.0,0.013464231493077376,0.013464231493077376,dB,hcp,4.6373335171 +14,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,36.0,1.0,0.07804582067682511,0.07804582067682511,dB,hcp,4.6403279776 +15,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,46.0,1.0,0.07753289871271475,0.07753289871271475,dB,hcp,4.6403041949 +16,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,54.0,1.0,0.06610888278059422,0.06610888278059422,dB,hcp,4.639774496499999 +17,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,14.0,1.0,1.26657178784837,1.26657178784837,dB,hcp,4.6954364707 +18,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,26.0,1.0,0.5553073724533768,-0.5553073724533768,dB,hcp,4.6109612317 +19,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,48.0,1.0,0.10024787500440964,0.10024787500440964,dB,hcp,4.6413574223000005 +20,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,24.0,1.0,0.11869384087046285,0.11869384087046285,dB,hcp,4.6422127081 +21,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,4.0,1.0,2.608897052364056,2.608897052364056,dB,hcp,4.75767619 +22,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,58.0,1.0,0.05565649719717964,-0.05565649719717964,dB,hcp,4.6341285899 +23,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,50.0,1.0,0.012252208108910851,0.012252208108910851,dB,hcp,4.6372773191 +24,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,14.0,1.0,1.26657178784837,1.26657178784837,dB,hcp,4.6954364707 +25,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,66.0,1.0,0.012008420424505818,-0.012008420424505818,dB,hcp,4.6361524243000005 +26,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,64.0,1.0,0.0240859974190708,0.0240859974190708,dB,hcp,4.6378260175 +27,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,58.0,1.0,0.05565649719717964,-0.05565649719717964,dB,hcp,4.6341285899 +28,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,62.0,1.0,0.08329412421328647,-0.08329412421328647,dB,hcp,4.6328471135 +29,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,20.0,1.0,0.0004863090590920085,-0.0004863090590920085,dB,hcp,4.6366866711000005 +30,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,50.0,1.0,0.012252208108910851,0.012252208108910851,dB,hcp,4.6372773191 +31,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,54.0,1.0,0.06610888278059422,0.06610888278059422,dB,hcp,4.639774496499999 +32,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,20.0,1.0,0.0004863090590920085,-0.0004863090590920085,dB,hcp,4.6366866711000005 +33,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,16.0,1.0,0.14091096998336058,-0.14091096998336058,dB,hcp,4.6301755879 +34,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,32.0,1.0,0.08924363523416061,0.08924363523416061,dB,hcp,4.6408471876999995 +35,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,16.0,1.0,0.14091096998336058,-0.14091096998336058,dB,hcp,4.6301755879 +36,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,4.0,1.0,2.619940537640421,2.619940537640421,dB,hcp,4.7581882443 +37,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,42.0,1.0,0.11080171072622913,-0.11080171072622913,dB,hcp,4.6315716667 +38,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,34.0,1.0,0.15270322552661467,-0.15270322552661467,dB,hcp,4.629628815299999 +39,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,56.0,1.0,0.02362651206017442,0.02362651206017442,dB,hcp,4.6378047125 +40,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,38.0,1.0,0.03116571189752724,-0.03116571189752724,dB,hcp,4.6352641564 +41,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,22.0,1.0,0.508186871761793,-0.508186871761793,dB,hcp,4.6131460723 +42,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,8.0,1.0,0.4394762723053948,-0.4394762723053948,dB,hcp,4.616331983 +43,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,34.0,1.0,0.15270322552661467,-0.15270322552661467,dB,hcp,4.629628815299999 +44,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,40.0,1.0,0.018430132719206082,0.018430132719206082,dB,hcp,4.6375637715 +45,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,30.0,1.0,0.030744137607797633,0.030744137607797633,dB,hcp,4.6381347361000005 +46,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,12.0,1.0,2.625381568380093,-2.625381568380093,dB,hcp,4.5149779106 +47,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,44.0,1.0,0.09575350806959763,-0.09575350806959763,dB,hcp,4.6322694081 +48,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,70.0,1.0,0.014819628112119575,0.014819628112119575,dB,hcp,4.637396362900001 +49,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,6.0,1.0,1.136854433559524,-1.136854433559524,dB,hcp,4.5839965855 +50,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,42.0,1.0,0.11080171072622913,-0.11080171072622913,dB,hcp,4.6315716667 +51,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,30.0,1.0,0.030744137607797633,0.030744137607797633,dB,hcp,4.6381347361000005 +52,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,52.0,1.0,0.06275116680884082,-0.06275116680884082,dB,hcp,4.6337996307 +53,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,52.0,1.0,0.06275116680884082,-0.06275116680884082,dB,hcp,4.6337996307 +54,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,38.0,1.0,0.03116571189752724,-0.03116571189752724,dB,hcp,4.6352641564 +55,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,60.0,1.0,0.013464231493077376,0.013464231493077376,dB,hcp,4.6373335171 +56,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,68.0,1.0,0.004811781942802186,-0.004811781942802186,dB,hcp,4.6364861115 +57,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,12.0,1.0,2.6268377261160785,-2.6268377261160785,dB,hcp,4.5149103928 +58,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,40.0,1.0,0.018430132719206082,0.018430132719206082,dB,hcp,4.6375637715 +59,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,10.0,1.0,0.581589131094321,0.581589131094321,dB,hcp,4.6636758167000005 +60,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,32.0,1.0,0.08924363523416061,0.08924363523416061,dB,hcp,4.6408471876999995 +61,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,28.0,1.0,0.02586834770418708,0.02586834770418708,dB,hcp,4.6379086599 +62,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,8.0,1.0,0.4394762723053948,-0.4394762723053948,dB,hcp,4.616331983 +63,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,24.0,1.0,0.11869384087046285,0.11869384087046285,dB,hcp,4.6422127081 +64,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,64.0,1.0,0.0240859974190708,0.0240859974190708,dB,hcp,4.6378260175 +65,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,4.63670921983698,0.00048064780797298,36.0,1.0,0.07804582067682511,0.07804582067682511,dB,hcp,4.6403279776 +0,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,10.0,1.0,0.008418491472734931,0.008418491472734931,v0,hcp,28.6130545491 +1,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,62.0,1.0,7.42038149942842e-05,7.42038149942842e-05,v0,hcp,28.6106671945 +2,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,6.0,1.0,0.15431105066930104,0.15431105066930104,v0,hcp,28.6547953527 +3,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,28.0,1.0,0.00020200385993947588,-0.00020200385993947588,v0,hcp,28.610588169699998 +4,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,66.0,1.0,0.0005788914762921004,0.0005788914762921004,v0,hcp,28.6108115889 +5,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,18.0,1.0,0.008089266883682625,-0.008089266883682625,v0,hcp,28.6083315728 +6,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,18.0,1.0,0.008089266883682625,-0.008089266883682625,v0,hcp,28.6083315728 +7,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,26.0,1.0,0.006193976511437655,0.006193976511437655,v0,hcp,28.612418101 +8,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,44.0,1.0,0.0008633376929239126,0.0008633376929239126,v0,hcp,28.6108929708 +9,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,46.0,1.0,6.927732713057901e-05,6.927732713057901e-05,v0,hcp,28.610665785 +10,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,56.0,1.0,0.00023628620368737607,-0.00023628620368737607,v0,hcp,28.6105783613 +11,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,48.0,1.0,0.00029072817615656213,-0.00029072817615656213,v0,hcp,28.6105627851 +12,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,22.0,1.0,0.0041730284324490476,0.0041730284324490476,v0,hcp,28.611839894699997 +13,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,60.0,1.0,1.428520979920134e-05,1.428520979920134e-05,v0,hcp,28.6106500514 +14,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,36.0,1.0,0.0014951262943702721,0.0014951262943702721,v0,hcp,28.6110737296 +15,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,46.0,1.0,6.927732713057901e-05,6.927732713057901e-05,v0,hcp,28.610665785 +16,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,54.0,1.0,0.0004029353595904786,-0.0004029353595904786,v0,hcp,28.610530681900002 +17,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,14.0,1.0,0.015042146600136044,-0.015042146600136044,v0,hcp,28.606342309000002 +18,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,26.0,1.0,0.006193976511437655,0.006193976511437655,v0,hcp,28.612418101 +19,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,48.0,1.0,0.00029072817615656213,-0.00029072817615656213,v0,hcp,28.6105627851 +20,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,24.0,1.0,0.003720826892636452,-0.003720826892636452,v0,hcp,28.609581411700002 +21,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,4.0,1.0,0.0663284737886543,-0.0663284737886543,v0,hcp,28.591668959499998 +22,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,58.0,1.0,1.4657798386846915e-05,1.4657798386846915e-05,v0,hcp,28.610650158000002 +23,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,50.0,1.0,0.000399123142274549,-0.000399123142274549,v0,hcp,28.6105317726 +24,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,14.0,1.0,0.015042146600136044,-0.015042146600136044,v0,hcp,28.606342309000002 +25,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,66.0,1.0,0.0005788914762921004,0.0005788914762921004,v0,hcp,28.6108115889 +26,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,64.0,1.0,0.0002232047094525673,-0.0002232047094525673,v0,hcp,28.610582104000002 +27,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,58.0,1.0,1.4657798386846915e-05,1.4657798386846915e-05,v0,hcp,28.610650158000002 +28,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,62.0,1.0,7.42038149942842e-05,7.42038149942842e-05,v0,hcp,28.6106671945 +29,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,20.0,1.0,0.006975557955911945,0.006975557955911945,v0,hcp,28.6126417165 +30,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,50.0,1.0,0.000399123142274549,-0.000399123142274549,v0,hcp,28.6105317726 +31,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,54.0,1.0,0.0004029353595904786,-0.0004029353595904786,v0,hcp,28.610530681900002 +32,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,20.0,1.0,0.006975557955911945,0.006975557955911945,v0,hcp,28.6126417165 +33,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,16.0,1.0,0.022383942322695763,0.022383942322695763,v0,hcp,28.6170501548 +34,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,32.0,1.0,0.0021291948163738887,0.0021291948163738887,v0,hcp,28.611255140700003 +35,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,16.0,1.0,0.022383942322695763,0.022383942322695763,v0,hcp,28.6170501548 +36,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,4.0,1.0,0.06633279805312871,-0.06633279805312871,v0,hcp,28.5916677223 +37,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,42.0,1.0,0.0005255043559116293,0.0005255043559116293,v0,hcp,28.610796314499996 +38,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,34.0,1.0,0.001249001192237657,-0.001249001192237657,v0,hcp,28.610288617 +39,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,56.0,1.0,0.00023628620368737607,-0.00023628620368737607,v0,hcp,28.6105783613 +40,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,38.0,1.0,5.235491725520541e-07,5.235491725520541e-07,v0,hcp,28.6106461141 +41,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,22.0,1.0,0.0041730284324490476,0.0041730284324490476,v0,hcp,28.611839894699997 +42,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,8.0,1.0,0.0304516812380621,-0.0304516812380621,v0,hcp,28.601933541599998 +43,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,34.0,1.0,0.001249001192237657,-0.001249001192237657,v0,hcp,28.610288617 +44,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,40.0,1.0,0.00020361305114609227,-0.00020361305114609227,v0,hcp,28.6105877093 +45,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,30.0,1.0,0.0022843168588819233,-0.0022843168588819233,v0,hcp,28.6099924065 +46,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,12.0,1.0,0.0070987963478126295,0.0070987963478126295,v0,hcp,28.6126769758 +47,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,44.0,1.0,0.0008633376929239126,0.0008633376929239126,v0,hcp,28.6108929708 +48,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,70.0,1.0,0.0002394378277344126,-0.0002394378277344126,v0,hcp,28.6105774596 +49,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,6.0,1.0,0.15431105066930104,0.15431105066930104,v0,hcp,28.6547953527 +50,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,42.0,1.0,0.0005255043559116293,0.0005255043559116293,v0,hcp,28.610796314499996 +51,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,30.0,1.0,0.0022843168588819233,-0.0022843168588819233,v0,hcp,28.6099924065 +52,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,52.0,1.0,0.0006460808016262129,0.0006460808016262129,v0,hcp,28.610830812199996 +53,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,52.0,1.0,0.0006460808016262129,0.0006460808016262129,v0,hcp,28.610830812199996 +54,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,38.0,1.0,5.235491725520541e-07,5.235491725520541e-07,v0,hcp,28.6106461141 +55,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,60.0,1.0,1.428520979920134e-05,1.428520979920134e-05,v0,hcp,28.6106500514 +56,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,68.0,1.0,4.413465258354921e-05,-4.413465258354921e-05,v0,hcp,28.6106333371 +57,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,12.0,1.0,0.007107640258588644,0.007107640258588644,v0,hcp,28.6126795061 +58,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,40.0,1.0,0.00020361305114609227,-0.00020361305114609227,v0,hcp,28.6105877093 +59,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,10.0,1.0,0.008418491472734931,0.008418491472734931,v0,hcp,28.6130545491 +60,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,32.0,1.0,0.0021291948163738887,0.0021291948163738887,v0,hcp,28.611255140700003 +61,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,28.0,1.0,0.00020200385993947588,-0.00020200385993947588,v0,hcp,28.610588169699998 +62,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,8.0,1.0,0.0304516812380621,-0.0304516812380621,v0,hcp,28.601933541599998 +63,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,24.0,1.0,0.003720826892636452,-0.003720826892636452,v0,hcp,28.609581411700002 +64,TetraBloechl,allKp_with_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,64.0,1.0,0.0002232047094525673,-0.0002232047094525673,v0,hcp,28.610582104000002 +65,TetraBloechl,allKp_without_spin,VASP,Tc,LDA,28.6106459643092,2.8009917988476398e-05,36.0,1.0,0.0014951262943702721,0.0014951262943702721,v0,hcp,28.6110737296 +0,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,28.0,1.0,0.04146409176668487,-0.04146409176668487,B,hcp,116.7063357551 +1,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,42.0,1.0,0.05297722407143142,-0.05297722407143142,B,hcp,116.6928936266 +2,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,4.0,1.0,0.014913439066823322,-0.014913439066823322,B,hcp,116.7373349025 +3,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,34.0,1.0,0.01541976537468902,-0.01541976537468902,B,hcp,116.7367437425 +4,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,34.0,1.0,0.05871464346483681,-0.05871464346483681,B,hcp,116.6861949171 +5,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,10.0,1.0,0.07350007192585449,-0.07350007192585449,B,hcp,116.6689322275 +6,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,52.0,1.0,0.0017881592070143177,-0.0017881592070143177,B,hcp,116.7526592898 +7,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,48.0,1.0,0.0034861779600660115,-0.0034861779600660115,B,hcp,116.7506767723 +8,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,32.0,1.0,0.0008819717270778807,-0.0008819717270778807,B,hcp,116.7537173067 +9,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,20.0,1.0,0.03398567685115799,0.03398567685115799,B,hcp,116.7944269416 +10,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,46.0,1.0,0.003378440756077147,-0.003378440756077147,B,hcp,116.7508025606 +11,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,24.0,1.0,0.052390680554101655,-0.052390680554101655,B,hcp,116.693578444 +12,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,22.0,1.0,0.003300918325264134,0.003300918325264134,B,hcp,116.75860102940001 +13,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,42.0,1.0,0.05297722407143142,-0.05297722407143142,B,hcp,116.6928936266 +14,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,42.0,1.0,0.002540719956944621,-0.002540719956944621,B,hcp,116.75178063940001 +15,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,6.0,1.0,0.3885840540980644,0.3885840540980644,B,hcp,117.20843738 +16,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,40.0,1.0,0.008694820636800684,0.008694820636800684,B,hcp,116.7648986664 +17,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,30.0,1.0,0.00807407312948005,-0.00807407312948005,B,hcp,116.7453201869 +18,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,14.0,1.0,0.333161625173624,0.333161625173624,B,hcp,117.1437290633 +19,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,30.0,1.0,0.00807407312948005,-0.00807407312948005,B,hcp,116.7453201869 +20,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,4.0,1.0,3.194485127738657,-3.194485127738657,B,hcp,113.02503402010001 +21,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,38.0,1.0,0.010828946711273523,0.010828946711273523,B,hcp,116.76739035989999 +22,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,26.0,1.0,0.03128893126990969,-0.03128893126990969,B,hcp,116.718215738 +23,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,38.0,1.0,0.010828946711273523,0.010828946711273523,B,hcp,116.76739035989999 +24,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,8.0,1.0,0.671930791817214,0.671930791817214,B,hcp,117.53925814690001 +25,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,40.0,1.0,0.008694820636800684,0.008694820636800684,B,hcp,116.7648986664 +26,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,12.0,1.0,0.248314892254829,0.248314892254829,B,hcp,117.0446664749 +27,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,24.0,1.0,0.052390680554101655,-0.052390680554101655,B,hcp,116.693578444 +28,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,16.0,1.0,0.10391778476334512,0.10391778476334512,B,hcp,116.87607599729999 +29,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,26.0,1.0,0.03128893126990969,-0.03128893126990969,B,hcp,116.718215738 +30,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,18.0,1.0,0.1742418904414238,0.1742418904414238,B,hcp,116.958182729 +31,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,12.0,1.0,0.248314892254829,0.248314892254829,B,hcp,117.0446664749 +32,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,6.0,1.0,0.2641052387424295,0.2641052387424295,B,hcp,117.063102454 +33,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,18.0,1.0,0.1742418904414238,0.1742418904414238,B,hcp,116.958182729 +34,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,34.0,1.0,0.05871464346483681,-0.05871464346483681,B,hcp,116.6861949171 +35,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,14.0,1.0,0.333161625173624,0.333161625173624,B,hcp,117.1437290633 +36,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,16.0,1.0,0.10391778476334512,0.10391778476334512,B,hcp,116.87607599729999 +37,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,32.0,1.0,0.0008819717270778807,-0.0008819717270778807,B,hcp,116.7537173067 +38,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,44.0,1.0,0.000955120016246932,-0.000955120016246932,B,hcp,116.7536319026 +39,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,8.0,1.0,0.671930791817214,0.671930791817214,B,hcp,117.53925814690001 +40,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,28.0,1.0,0.04146409176668487,-0.04146409176668487,B,hcp,116.7063357551 +41,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,22.0,1.0,0.002624687405363436,0.002624687405363436,B,hcp,116.7578114977 +42,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,20.0,1.0,0.034318163118159266,0.034318163118159266,B,hcp,116.79481513510001 +43,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,50.0,1.0,0.005855051320558586,-0.005855051320558586,B,hcp,116.7479110002 +44,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,36.0,1.0,0.004233440323287128,0.004233440323287128,B,hcp,116.7596897931 +45,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,10.0,1.0,0.07350007192585449,-0.07350007192585449,B,hcp,116.6689322275 +46,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,116.754747050559,0.00550993572372516,36.0,1.0,0.006439057281096118,0.006439057281096118,B,hcp,116.76226495559999 +0,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,28.0,1.0,0.000380475869551233,-0.000380475869551233,E0,hcp,-23.327248403400002 +1,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,42.0,1.0,5.30086696996073e-05,5.30086696996073e-05,E0,hcp,-23.327349523800002 +2,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,4.0,1.0,0.1572958163296455,0.1572958163296455,E0,hcp,-23.364030083699998 +3,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,34.0,1.0,9.785552780126904e-05,-9.785552780126904e-05,E0,hcp,-23.3273143312 +4,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,34.0,1.0,2.6901960812809765e-05,2.6901960812809765e-05,E0,hcp,-23.3273434338 +5,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,10.0,1.0,0.004849097877839418,0.004849097877839418,E0,hcp,-23.328468323699997 +6,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,52.0,1.0,8.02968210513256e-07,8.02968210513256e-07,E0,hcp,-23.3273373456 +7,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,48.0,1.0,1.0791582765612636e-05,-1.0791582765612636e-05,E0,hcp,-23.327334640900002 +8,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,32.0,1.0,9.124449549706952e-05,9.124449549706952e-05,E0,hcp,-23.3273584432 +9,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,20.0,1.0,0.00029886003888384484,-0.00029886003888384484,E0,hcp,-23.327267442199997 +10,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,46.0,1.0,9.617947766182174e-06,9.617947766182174e-06,E0,hcp,-23.3273394019 +11,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,24.0,1.0,3.0309550777542048e-05,3.0309550777542048e-05,E0,hcp,-23.3273442287 +12,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,22.0,1.0,0.0009419342953908392,-0.0009419342953908392,E0,hcp,-23.327117430100003 +13,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,42.0,1.0,5.30086696996073e-05,5.30086696996073e-05,E0,hcp,-23.327349523800002 +14,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,42.0,1.0,7.533688383620957e-05,-7.533688383620957e-05,E0,hcp,-23.3273195842 +15,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,6.0,1.0,0.012925599987858546,-0.012925599987858546,E0,hcp,-23.32432196 +16,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,40.0,1.0,4.417182688603388e-06,4.417182688603388e-06,E0,hcp,-23.327338188699997 +17,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,30.0,1.0,0.00011190599559293271,-0.00011190599559293271,E0,hcp,-23.32731105360001 +18,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,14.0,1.0,0.003259295665598764,-0.003259295665598764,E0,hcp,-23.3265768514 +19,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,30.0,1.0,0.00011190599559293271,-0.00011190599559293271,E0,hcp,-23.32731105360001 +20,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,4.0,1.0,0.1548391788827265,0.1548391788827265,E0,hcp,-23.363457015599998 +21,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,38.0,1.0,1.7362080695809102e-05,1.7362080695809102e-05,E0,hcp,-23.3273412084 +22,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,26.0,1.0,0.00010283133023438387,0.00010283133023438387,E0,hcp,-23.32736114610001 +23,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,38.0,1.0,1.7362080695809102e-05,1.7362080695809102e-05,E0,hcp,-23.3273412084 +24,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,8.0,1.0,0.036406137276919916,-0.036406137276919916,E0,hcp,-23.318844575900002 +25,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,40.0,1.0,4.417182688603388e-06,4.417182688603388e-06,E0,hcp,-23.327338188699997 +26,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,12.0,1.0,0.005450953542068146,0.005450953542068146,E0,hcp,-23.3286087206 +27,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,24.0,1.0,3.0309550777542048e-05,3.0309550777542048e-05,E0,hcp,-23.3273442287 +28,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,16.0,1.0,0.0022411224451047234,-0.0022411224451047234,E0,hcp,-23.3268143641 +29,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,26.0,1.0,0.00010283133023438387,0.00010283133023438387,E0,hcp,-23.32736114610001 +30,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,18.0,1.0,0.0010482204181468222,0.0010482204181468222,E0,hcp,-23.3275816802 +31,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,12.0,1.0,0.005450953542068146,0.005450953542068146,E0,hcp,-23.3286087206 +32,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,6.0,1.0,0.012754004319962693,-0.012754004319962693,E0,hcp,-23.324361988699998 +33,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,18.0,1.0,0.0010482204181468222,0.0010482204181468222,E0,hcp,-23.3275816802 +34,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,34.0,1.0,2.6901960812809765e-05,2.6901960812809765e-05,E0,hcp,-23.3273434338 +35,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,14.0,1.0,0.003259295665598764,-0.003259295665598764,E0,hcp,-23.3265768514 +36,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,16.0,1.0,0.0022411224451047234,-0.0022411224451047234,E0,hcp,-23.3268143641 +37,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,32.0,1.0,9.124449549706952e-05,9.124449549706952e-05,E0,hcp,-23.3273584432 +38,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,44.0,1.0,3.291283890128024e-05,-3.291283890128024e-05,E0,hcp,-23.3273294806 +39,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,8.0,1.0,0.036406137276919916,-0.036406137276919916,E0,hcp,-23.318844575900002 +40,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,28.0,1.0,0.000380475869551233,-0.000380475869551233,E0,hcp,-23.327248403400002 +41,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,22.0,1.0,0.0009418507024965793,-0.0009418507024965793,E0,hcp,-23.3271174496 +42,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,20.0,1.0,0.0002988150273054813,-0.0002988150273054813,E0,hcp,-23.3272674527 +43,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,50.0,1.0,4.076842905371329e-05,-4.076842905371329e-05,E0,hcp,-23.3273276481 +44,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,36.0,1.0,0.00016442034783764462,-0.00016442034783764462,E0,hcp,-23.3272988034 +45,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,10.0,1.0,0.004849097877839418,0.004849097877839418,E0,hcp,-23.328468323699997 +46,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,-23.3273371582889,3.11290360308866e-06,36.0,1.0,0.0001639273640132301,-0.0001639273640132301,E0,hcp,-23.3272989184 +0,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,28.0,1.0,0.027089863919614474,-0.027089863919614474,dB,hcp,3.7302138395999997 +1,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,42.0,1.0,1.2970529265677802,-1.2970529265677802,dB,hcp,3.6828286650999997 +2,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,4.0,1.0,14.91798569030446,-14.91798569030446,dB,hcp,3.1746010679000003 +3,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,34.0,1.0,0.029359190014649376,0.029359190014649376,dB,hcp,3.7323200806 +4,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,34.0,1.0,1.1259780183409889,-1.1259780183409889,dB,hcp,3.6892118542000003 +5,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,10.0,1.0,3.1020875492467463,-3.1020875492467463,dB,hcp,3.6154787688 +6,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,52.0,1.0,0.04240500995600648,-0.04240500995600648,dB,hcp,3.7296423970999997 +7,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,48.0,1.0,0.0049881351516365,0.0049881351516365,dB,hcp,3.7314107418 +8,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,32.0,1.0,0.16238786561461493,0.16238786561461493,dB,hcp,3.7372836793 +9,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,20.0,1.0,0.3623942134890578,0.3623942134890578,dB,hcp,3.7447463654 +10,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,46.0,1.0,0.08259242163440063,-0.08259242163440063,dB,hcp,3.7281429145 +11,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,24.0,1.0,0.7307581377682499,-0.7307581377682499,dB,hcp,3.7039583957 +12,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,22.0,1.0,0.09486009780657992,0.09486009780657992,dB,hcp,3.7347640666000004 +13,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,42.0,1.0,1.2970529265677802,-1.2970529265677802,dB,hcp,3.6828286650999997 +14,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,42.0,1.0,0.041643462506343314,0.041643462506343314,dB,hcp,3.7327784344 +15,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,6.0,1.0,6.757551918861604,6.757551918861604,dB,hcp,3.9833640644 +16,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,40.0,1.0,0.16190758094110164,0.16190758094110164,dB,hcp,3.7372657588 +17,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,30.0,1.0,0.03963598341829908,-0.03963598341829908,dB,hcp,3.7297457157 +18,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,14.0,1.0,3.735187537564223,3.735187537564223,dB,hcp,3.8705928604000004 +19,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,30.0,1.0,0.03963598341829908,-0.03963598341829908,dB,hcp,3.7297457157 +20,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,4.0,1.0,56.54651968720725,-56.54651968720725,dB,hcp,1.6213469571 +21,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,38.0,1.0,0.2233886315777121,0.2233886315777121,dB,hcp,3.7395597549 +22,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,26.0,1.0,0.23207407345485356,-0.23207407345485356,dB,hcp,3.7225654183 +23,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,38.0,1.0,0.2233886315777121,0.2233886315777121,dB,hcp,3.7395597549 +24,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,8.0,1.0,16.21851793517034,16.21851793517034,dB,hcp,4.336373958 +25,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,40.0,1.0,0.16190758094110164,0.16190758094110164,dB,hcp,3.7372657588 +26,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,12.0,1.0,5.658334443607518,5.658334443607518,dB,hcp,3.9423497913 +27,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,24.0,1.0,0.7307581377682499,-0.7307581377682499,dB,hcp,3.7039583957 +28,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,16.0,1.0,1.3831281077297024,1.3831281077297024,dB,hcp,3.7828322398 +29,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,26.0,1.0,0.23207407345485356,-0.23207407345485356,dB,hcp,3.7225654183 +30,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,18.0,1.0,1.7070834098202214,1.7070834098202214,dB,hcp,3.7949197398 +31,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,12.0,1.0,5.658334443607518,5.658334443607518,dB,hcp,3.9423497913 +32,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,6.0,1.0,0.8203417688139654,-0.8203417688139654,dB,hcp,3.7006158292 +33,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,18.0,1.0,1.7070834098202214,1.7070834098202214,dB,hcp,3.7949197398 +34,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,34.0,1.0,1.1259780183409889,-1.1259780183409889,dB,hcp,3.6892118542000003 +35,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,14.0,1.0,3.735187537564223,3.735187537564223,dB,hcp,3.8705928604000004 +36,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,16.0,1.0,1.3831281077297024,1.3831281077297024,dB,hcp,3.7828322398 +37,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,32.0,1.0,0.16238786561461493,0.16238786561461493,dB,hcp,3.7372836793 +38,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,44.0,1.0,0.014834086094079432,-0.014834086094079432,dB,hcp,3.7306711301999997 +39,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,8.0,1.0,16.21851793517034,16.21851793517034,dB,hcp,4.336373958 +40,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,28.0,1.0,0.027089863919614474,-0.027089863919614474,dB,hcp,3.7302138395999997 +41,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,22.0,1.0,0.07428843628794203,0.07428843628794203,dB,hcp,3.7339964917 +42,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,20.0,1.0,0.3886671345532404,0.3886671345532404,dB,hcp,3.7457266670999996 +43,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,50.0,1.0,0.03393960843636842,0.03393960843636842,dB,hcp,3.7324909862999998 +44,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,36.0,1.0,0.04611617902302944,0.04611617902302944,dB,hcp,3.7329453215 +45,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,10.0,1.0,3.1020875492467463,-3.1020875492467463,dB,hcp,3.6154787688 +46,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,3.73122462327298,0.00333501136945536,36.0,1.0,0.07238650040455062,0.07238650040455062,dB,hcp,3.7339255262 +0,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,28.0,1.0,0.00012245229908672246,-0.00012245229908672246,v0,hcp,50.5586114342 +1,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,42.0,1.0,0.0053277261441299325,-0.0053277261441299325,v0,hcp,50.5559797168 +2,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,4.0,1.0,0.2097061211150688,-0.2097061211150688,v0,hcp,50.4526487117 +3,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,34.0,1.0,0.00027007144978698054,0.00027007144978698054,v0,hcp,50.558809888999996 +4,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,34.0,1.0,0.004343498578255264,-0.004343498578255264,v0,hcp,50.5564773292 +5,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,10.0,1.0,0.01231152153754225,-0.01231152153754225,v0,hcp,50.5524488025 +6,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,52.0,1.0,7.672977816127575e-05,-7.672977816127575e-05,v0,hcp,50.5586345509 +7,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,48.0,1.0,0.00017921506223828764,-0.00017921506223828764,v0,hcp,50.5585827357 +8,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,32.0,1.0,0.0007809021317023237,-0.0007809021317023237,v0,hcp,50.558278530699994 +9,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,20.0,1.0,0.005875413941070269,0.005875413941070269,v0,hcp,50.5616438758 +10,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,46.0,1.0,1.592474953770399e-05,1.592474953770399e-05,v0,hcp,50.5586813958 +11,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,24.0,1.0,0.0012481673591369865,-0.0012481673591369865,v0,hcp,50.5580422876 +12,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,22.0,1.0,0.0008142437897902937,-0.0008142437897902937,v0,hcp,50.55826167359999 +13,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,42.0,1.0,0.0053277261441299325,-0.0053277261441299325,v0,hcp,50.5559797168 +14,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,42.0,1.0,0.00017850064476950282,-0.00017850064476950282,v0,hcp,50.558583096899994 +15,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,6.0,1.0,0.06006125800654415,0.06006125800654415,v0,hcp,50.5890395197 +16,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,40.0,1.0,0.00012395764752950731,0.00012395764752950731,v0,hcp,50.5587360158 +17,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,30.0,1.0,0.0008526130718787201,-0.0008526130718787201,v0,hcp,50.5582422746 +18,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,14.0,1.0,0.0033381398886808585,0.0033381398886808585,v0,hcp,50.5603610637 +19,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,30.0,1.0,0.0008526130718787201,-0.0008526130718787201,v0,hcp,50.5582422746 +20,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,4.0,1.0,0.18603355396034732,-0.18603355396034732,v0,hcp,50.4646172476 +21,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,38.0,1.0,0.000544256681784055,-0.000544256681784055,v0,hcp,50.5583981755 +22,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,26.0,1.0,0.0005304406234446711,0.0005304406234446711,v0,hcp,50.558941528199995 +23,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,38.0,1.0,0.000544256681784055,-0.000544256681784055,v0,hcp,50.5583981755 +24,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,8.0,1.0,0.040554884061545185,-0.040554884061545185,v0,hcp,50.5381693331 +25,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,40.0,1.0,0.00012395764752950731,0.00012395764752950731,v0,hcp,50.5587360158 +26,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,12.0,1.0,0.01500272625076826,-0.01500272625076826,v0,hcp,50.55108816510001 +27,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,24.0,1.0,0.0012481673591369865,-0.0012481673591369865,v0,hcp,50.5580422876 +28,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,16.0,1.0,0.0018277442444117077,0.0018277442444117077,v0,hcp,50.559597427700005 +29,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,26.0,1.0,0.0005304406234446711,0.0005304406234446711,v0,hcp,50.558941528199995 +30,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,18.0,1.0,0.00237191876007358,-0.00237191876007358,v0,hcp,50.5574741338 +31,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,12.0,1.0,0.01500272625076826,-0.01500272625076826,v0,hcp,50.55108816510001 +32,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,6.0,1.0,0.07089678124638246,0.07089678124638246,v0,hcp,50.594517816499994 +33,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,18.0,1.0,0.00237191876007358,-0.00237191876007358,v0,hcp,50.5574741338 +34,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,34.0,1.0,0.004343498578255264,-0.004343498578255264,v0,hcp,50.5564773292 +35,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,14.0,1.0,0.0033381398886808585,0.0033381398886808585,v0,hcp,50.5603610637 +36,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,16.0,1.0,0.0018277442444117077,0.0018277442444117077,v0,hcp,50.559597427700005 +37,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,32.0,1.0,0.0007809021317023237,-0.0007809021317023237,v0,hcp,50.558278530699994 +38,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,44.0,1.0,0.00016151186829707381,-0.00016151186829707381,v0,hcp,50.558591686199996 +39,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,8.0,1.0,0.040554884061545185,-0.040554884061545185,v0,hcp,50.5381693331 +40,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,28.0,1.0,0.00012245229908672246,-0.00012245229908672246,v0,hcp,50.5586114342 +41,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,22.0,1.0,0.0007885848886573937,-0.0007885848886573937,v0,hcp,50.5582746464 +42,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,20.0,1.0,0.0058546839667512895,0.0058546839667512895,v0,hcp,50.561633395 +43,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,50.0,1.0,0.00040733833441426135,-0.00040733833441426135,v0,hcp,50.5584673996 +44,TetraBloechl,allKp_without_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,36.0,1.0,7.974070408202771e-05,7.974070408202771e-05,v0,hcp,50.5587136603 +45,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,10.0,1.0,0.01231152153754225,-0.01231152153754225,v0,hcp,50.5524488025 +46,TetraBloechl,allKp_with_spin,VASP,Ti,LDA,50.5586733444579,0.000156226603273091,36.0,1.0,8.480135902575534e-05,8.480135902575534e-05,v0,hcp,50.5587162189 +0,TetraBloechl,allKp_without_spin,VASP,Y,LDA,65.5468112242466,0.000321652566625156,68.0,1.0,41.09624965719485,-41.09624965719485,B,bcc,38.609530041199996 +1,TetraBloechl,allKp_without_spin,VASP,Y,LDA,65.5468112242466,0.000321652566625156,68.0,1.0,41.09624965719485,-41.09624965719485,B,bcc,38.609530041199996 +0,TetraBloechl,allKp_without_spin,VASP,Y,LDA,8.214391486481281,0.0311850545258783,68.0,1.0,176.7933768871557,-176.7933768871557,E0,bcc,-6.308108613200001 +1,TetraBloechl,allKp_without_spin,VASP,Y,LDA,8.214391486481281,0.0311850545258783,68.0,1.0,176.7933768871557,-176.7933768871557,E0,bcc,-6.308108613200001 +0,TetraBloechl,allKp_without_spin,VASP,Y,LDA,-7.27610478386974,5.91636297037e-06,68.0,1.0,140.74851747150262,-140.74851747150262,dB,bcc,2.9649048291000004 +1,TetraBloechl,allKp_without_spin,VASP,Y,LDA,-7.27610478386974,5.91636297037e-06,68.0,1.0,140.74851747150262,-140.74851747150262,dB,bcc,2.9649048291000004 +0,TetraBloechl,allKp_without_spin,VASP,Y,LDA,-3.2203541549165497,2.72693568337584e-06,68.0,1.0,1121.171470991586,-1121.171470991586,v0,bcc,32.8853378949 +1,TetraBloechl,allKp_without_spin,VASP,Y,LDA,-3.2203541549165497,2.72693568337584e-06,68.0,1.0,1121.171470991586,-1121.171470991586,v0,bcc,32.8853378949 +0,TetraBloechl,allKp_with_spin,VASP,Y,LDA,41.1659613407043,0.06115748109054,60.0,1.0,4.629219407345682,-4.629219407345682,B,fcc,39.260298669099996 +1,TetraBloechl,allKp_with_spin,VASP,Y,LDA,41.1659613407043,0.06115748109054,62.0,1.0,4.658066356896335,-4.658066356896335,B,fcc,39.248423545 +2,TetraBloechl,allKp_with_spin,VASP,Y,LDA,41.1659613407043,0.06115748109054,60.0,1.0,4.629219407345682,-4.629219407345682,B,fcc,39.260298669099996 +3,TetraBloechl,allKp_with_spin,VASP,Y,LDA,41.1659613407043,0.06115748109054,62.0,1.0,4.658066356896335,-4.658066356896335,B,fcc,39.248423545 +0,TetraBloechl,allKp_with_spin,VASP,Y,LDA,22.897433945219397,0.00257758972604232,60.0,1.0,127.98257194159409,-127.98257194159409,E0,fcc,-6.4072909265 +1,TetraBloechl,allKp_with_spin,VASP,Y,LDA,22.897433945219397,0.00257758972604232,62.0,1.0,127.9825723355247,-127.9825723355247,E0,fcc,-6.4072910166999995 +2,TetraBloechl,allKp_with_spin,VASP,Y,LDA,22.897433945219397,0.00257758972604232,60.0,1.0,127.98257194159409,-127.98257194159409,E0,fcc,-6.4072909265 +3,TetraBloechl,allKp_with_spin,VASP,Y,LDA,22.897433945219397,0.00257758972604232,62.0,1.0,127.9825723355247,-127.9825723355247,E0,fcc,-6.4072910166999995 +0,TetraBloechl,allKp_with_spin,VASP,Y,LDA,5.368183916117442,0.0597827252478153,60.0,1.0,40.12388747431878,-40.12388747431878,dB,fcc,3.2142598422 +1,TetraBloechl,allKp_with_spin,VASP,Y,LDA,5.368183916117442,0.0597827252478153,62.0,1.0,39.53730207426463,-39.53730207426463,dB,fcc,3.2457488252999998 +2,TetraBloechl,allKp_with_spin,VASP,Y,LDA,5.368183916117442,0.0597827252478153,60.0,1.0,40.12388747431878,-40.12388747431878,dB,fcc,3.2142598422 +3,TetraBloechl,allKp_with_spin,VASP,Y,LDA,5.368183916117442,0.0597827252478153,62.0,1.0,39.53730207426463,-39.53730207426463,dB,fcc,3.2457488252999998 +0,TetraBloechl,allKp_with_spin,VASP,Y,LDA,5.368183916117442,0.0597827252478153,60.0,1.0,501.92295570920027,501.92295570920027,v0,fcc,32.3123312958 +1,TetraBloechl,allKp_with_spin,VASP,Y,LDA,5.368183916117442,0.0597827252478153,62.0,1.0,501.9137812470787,501.9137812470787,v0,fcc,32.3118387938 +2,TetraBloechl,allKp_with_spin,VASP,Y,LDA,5.368183916117442,0.0597827252478153,60.0,1.0,501.92295570920027,501.92295570920027,v0,fcc,32.3123312958 +3,TetraBloechl,allKp_with_spin,VASP,Y,LDA,5.368183916117442,0.0597827252478153,62.0,1.0,501.9137812470787,501.9137812470787,v0,fcc,32.3118387938 +0,TetraBloechl,allKp_with_spin,VASP,Y,LDA,41.1700690152688,0.137126217083347,4.0,1.0,4.022785859199232,-4.022785859199232,B,hcp,39.513885300700004 +1,TetraBloechl,allKp_with_spin,VASP,Y,LDA,41.1700690152688,0.137126217083347,20.0,1.0,81.05908104587934,81.05908104587934,B,hcp,74.542148625 +2,TetraBloechl,allKp_with_spin,VASP,Y,LDA,41.1700690152688,0.137126217083347,6.0,1.0,12.797461575488693,12.797461575488693,B,hcp,46.4387927781 +3,TetraBloechl,allKp_without_spin,VASP,Y,LDA,41.1700690152688,0.137126217083347,48.0,1.0,0.0008426910061115133,-0.0008426910061115133,B,hcp,41.1697220788 +4,TetraBloechl,allKp_without_spin,VASP,Y,LDA,41.1700690152688,0.137126217083347,26.0,1.0,0.027424455772996344,-0.027424455772996344,B,hcp,41.1587783479 +5,TetraBloechl,allKp_with_spin,VASP,Y,LDA,41.1700690152688,0.137126217083347,22.0,1.0,1620.6274176015609,1620.6274176015609,B,hcp,708.3834953222 +6,TetraBloechl,allKp_without_spin,VASP,Y,LDA,41.1700690152688,0.137126217083347,42.0,1.0,0.0121012919102857,0.0121012919102857,B,hcp,41.175051125500005 +7,TetraBloechl,allKp_without_spin,VASP,Y,LDA,41.1700690152688,0.137126217083347,28.0,1.0,0.02549866667677824,-0.02549866667677824,B,hcp,41.1595711966 +8,TetraBloechl,allKp_without_spin,VASP,Y,LDA,41.1700690152688,0.137126217083347,22.0,1.0,0.0343572769478469,0.0343572769478469,B,hcp,41.1842139299 +9,TetraBloechl,allKp_without_spin,VASP,Y,LDA,41.1700690152688,0.137126217083347,6.0,1.0,0.004915869992954362,-0.004915869992954362,B,hcp,41.1680451482 +10,TetraBloechl,allKp_without_spin,VASP,Y,LDA,41.1700690152688,0.137126217083347,24.0,1.0,0.0652857662716899,0.0652857662716899,B,hcp,41.1969472103 +11,TetraBloechl,allKp_without_spin,VASP,Y,LDA,41.1700690152688,0.137126217083347,14.0,1.0,0.035862139466725375,-0.035862139466725375,B,hcp,41.1553045477 +12,TetraBloechl,allKp_without_spin,VASP,Y,LDA,41.1700690152688,0.137126217083347,20.0,1.0,0.0018067128595849109,0.0018067128595849109,B,hcp,41.1708128402 +13,TetraBloechl,allKp_with_spin,VASP,Y,LDA,41.1700690152688,0.137126217083347,16.0,1.0,1872191.176900497,-1872191.176900497,B,hcp,-770741.2295586925 +14,TetraBloechl,allKp_with_spin,VASP,Y,LDA,41.1700690152688,0.137126217083347,18.0,1.0,794816.615116877,-794816.615116877,B,hcp,-327185.3789194264 +15,TetraBloechl,allKp_without_spin,VASP,Y,LDA,41.1700690152688,0.137126217083347,48.0,1.0,0.0008426910061115133,-0.0008426910061115133,B,hcp,41.1697220788 +16,TetraBloechl,allKp_without_spin,VASP,Y,LDA,41.1700690152688,0.137126217083347,16.0,1.0,0.028408732238138126,-0.028408732238138126,B,hcp,41.1583731206 +17,TetraBloechl,allKp_without_spin,VASP,Y,LDA,41.1700690152688,0.137126217083347,8.0,1.0,1.1790796738494005,-1.1790796738494005,B,hcp,40.6846410998 +18,TetraBloechl,allKp_without_spin,VASP,Y,LDA,41.1700690152688,0.137126217083347,12.0,1.0,0.07452331730953897,-0.07452331730953897,B,hcp,41.139387714099996 +19,TetraBloechl,allKp_with_spin,VASP,Y,LDA,41.1700690152688,0.137126217083347,10.0,1.0,9694.999421492004,-9694.999421492004,B,hcp,-3950.2678838428997 +20,TetraBloechl,allKp_with_spin,VASP,Y,LDA,41.1700690152688,0.137126217083347,8.0,1.0,11.96071561780122,-11.96071561780122,B,hcp,36.245834140700005 +21,TetraBloechl,allKp_without_spin,VASP,Y,LDA,41.1700690152688,0.137126217083347,26.0,1.0,0.027424455772996344,-0.027424455772996344,B,hcp,41.1587783479 +22,TetraBloechl,allKp_without_spin,VASP,Y,LDA,41.1700690152688,0.137126217083347,4.0,1.0,2.4985633873659507,-2.4985633873659507,B,hcp,40.1414087443 +23,TetraBloechl,allKp_with_spin,VASP,Y,LDA,41.1700690152688,0.137126217083347,14.0,1.0,22.97522615865219,22.97522615865219,B,hcp,50.6289854812 +24,TetraBloechl,allKp_without_spin,VASP,Y,LDA,41.1700690152688,0.137126217083347,42.0,1.0,0.0121012919102857,0.0121012919102857,B,hcp,41.175051125500005 +25,TetraBloechl,allKp_without_spin,VASP,Y,LDA,41.1700690152688,0.137126217083347,18.0,1.0,0.1498243850607144,0.1498243850607144,B,hcp,41.231751818 +26,TetraBloechl,allKp_with_spin,VASP,Y,LDA,41.1700690152688,0.137126217083347,12.0,1.0,7554423.420928148,-7554423.420928148,B,hcp,-3110120.166032733 +27,TetraBloechl,allKp_without_spin,VASP,Y,LDA,41.1700690152688,0.137126217083347,10.0,1.0,0.4025215468299045,0.4025215468299045,B,hcp,41.3357874139 +28,TetraBloechl,allKp_without_spin,VASP,Y,LDA,41.1700690152688,0.137126217083347,28.0,1.0,0.02549866667677824,-0.02549866667677824,B,hcp,41.1595711966 +0,TetraBloechl,allKp_with_spin,VASP,Y,LDA,-12.8664583728327,4.7019502430007895e-05,4.0,1.0,0.2955095724941771,-0.2955095724941771,E0,hcp,-12.8284367567 +1,TetraBloechl,allKp_with_spin,VASP,Y,LDA,-12.8664583728327,4.7019502430007895e-05,20.0,1.0,0.00758484972646688,-0.00758484972646688,E0,hcp,-12.865482471300002 +2,TetraBloechl,allKp_with_spin,VASP,Y,LDA,-12.8664583728327,4.7019502430007895e-05,6.0,1.0,0.03564962400517886,-0.03564962400517886,E0,hcp,-12.861871528800002 +3,TetraBloechl,allKp_without_spin,VASP,Y,LDA,-12.8664583728327,4.7019502430007895e-05,48.0,1.0,1.946668562363194e-06,1.946668562363194e-06,E0,hcp,-12.8664586233 +4,TetraBloechl,allKp_without_spin,VASP,Y,LDA,-12.8664583728327,4.7019502430007895e-05,26.0,1.0,0.00015557142546913268,-0.00015557142546913268,E0,hcp,-12.866438356300002 +5,TetraBloechl,allKp_with_spin,VASP,Y,LDA,-12.8664583728327,4.7019502430007895e-05,22.0,1.0,0.11375255756629125,0.11375255756629125,E0,hcp,-12.881094298299999 +6,TetraBloechl,allKp_without_spin,VASP,Y,LDA,-12.8664583728327,4.7019502430007895e-05,42.0,1.0,9.286683760130356e-06,9.286683760130356e-06,E0,hcp,-12.8664595677 +7,TetraBloechl,allKp_without_spin,VASP,Y,LDA,-12.8664583728327,4.7019502430007895e-05,28.0,1.0,9.010459191548584e-07,-9.010459191548584e-07,E0,hcp,-12.866458256900001 +8,TetraBloechl,allKp_without_spin,VASP,Y,LDA,-12.8664583728327,4.7019502430007895e-05,22.0,1.0,5.775736235681542e-06,-5.775736235681542e-06,E0,hcp,-12.866457629700001 +9,TetraBloechl,allKp_without_spin,VASP,Y,LDA,-12.8664583728327,4.7019502430007895e-05,6.0,1.0,0.09018571802012698,0.09018571802012698,E0,hcp,-12.8780620807 +10,TetraBloechl,allKp_without_spin,VASP,Y,LDA,-12.8664583728327,4.7019502430007895e-05,24.0,1.0,0.0003201764316705869,0.0003201764316705869,E0,hcp,-12.8664995682 +11,TetraBloechl,allKp_without_spin,VASP,Y,LDA,-12.8664583728327,4.7019502430007895e-05,14.0,1.0,0.0002511512209866114,0.0002511512209866114,E0,hcp,-12.8664906871 +12,TetraBloechl,allKp_without_spin,VASP,Y,LDA,-12.8664583728327,4.7019502430007895e-05,20.0,1.0,0.0002708979137066271,0.0002708979137066271,E0,hcp,-12.8664932278 +13,TetraBloechl,allKp_with_spin,VASP,Y,LDA,-12.8664583728327,4.7019502430007895e-05,16.0,1.0,482.4623666976197,-482.4623666976197,E0,hcp,49.2093612029 +14,TetraBloechl,allKp_with_spin,VASP,Y,LDA,-12.8664583728327,4.7019502430007895e-05,18.0,1.0,594.5786411687592,-594.5786411687592,E0,hcp,63.6347549869 +15,TetraBloechl,allKp_without_spin,VASP,Y,LDA,-12.8664583728327,4.7019502430007895e-05,48.0,1.0,1.946668562363194e-06,1.946668562363194e-06,E0,hcp,-12.8664586233 +16,TetraBloechl,allKp_without_spin,VASP,Y,LDA,-12.8664583728327,4.7019502430007895e-05,16.0,1.0,0.000281117509203193,0.000281117509203193,E0,hcp,-12.8664945427 +17,TetraBloechl,allKp_without_spin,VASP,Y,LDA,-12.8664583728327,4.7019502430007895e-05,8.0,1.0,0.02124118194381919,-0.02124118194381919,E0,hcp,-12.863725385 +18,TetraBloechl,allKp_without_spin,VASP,Y,LDA,-12.8664583728327,4.7019502430007895e-05,12.0,1.0,0.0009315381422692283,0.0009315381422692283,E0,hcp,-12.866578228800002 +19,TetraBloechl,allKp_with_spin,VASP,Y,LDA,-12.8664583728327,4.7019502430007895e-05,10.0,1.0,7.800467430508128,-7.800467430508128,E0,hcp,-11.862814477999999 +20,TetraBloechl,allKp_with_spin,VASP,Y,LDA,-12.8664583728327,4.7019502430007895e-05,8.0,1.0,0.10147263881307936,-0.10147263881307936,E0,hcp,-12.853402438 +21,TetraBloechl,allKp_without_spin,VASP,Y,LDA,-12.8664583728327,4.7019502430007895e-05,26.0,1.0,0.00015557142546913268,-0.00015557142546913268,E0,hcp,-12.866438356300002 +22,TetraBloechl,allKp_without_spin,VASP,Y,LDA,-12.8664583728327,4.7019502430007895e-05,4.0,1.0,0.030911527612729493,-0.030911527612729493,E0,hcp,-12.862481154000001 +23,TetraBloechl,allKp_with_spin,VASP,Y,LDA,-12.8664583728327,4.7019502430007895e-05,14.0,1.0,0.015973454179429455,-0.015973454179429455,E0,hcp,-12.864403155 +24,TetraBloechl,allKp_without_spin,VASP,Y,LDA,-12.8664583728327,4.7019502430007895e-05,42.0,1.0,9.286683760130356e-06,9.286683760130356e-06,E0,hcp,-12.8664595677 +25,TetraBloechl,allKp_without_spin,VASP,Y,LDA,-12.8664583728327,4.7019502430007895e-05,18.0,1.0,4.257918178213026e-05,-4.257918178213026e-05,E0,hcp,-12.8664528944 +26,TetraBloechl,allKp_with_spin,VASP,Y,LDA,-12.8664583728327,4.7019502430007895e-05,12.0,1.0,3280.892737322049,-3280.892737322049,E0,hcp,409.268239932 +27,TetraBloechl,allKp_without_spin,VASP,Y,LDA,-12.8664583728327,4.7019502430007895e-05,10.0,1.0,0.0005038871678744539,-0.0005038871678744539,E0,hcp,-12.866393540399999 +28,TetraBloechl,allKp_without_spin,VASP,Y,LDA,-12.8664583728327,4.7019502430007895e-05,28.0,1.0,9.010459191548584e-07,-9.010459191548584e-07,E0,hcp,-12.866458256900001 +0,TetraBloechl,allKp_with_spin,VASP,Y,LDA,3.1043607546149503,0.00384503591548195,4.0,1.0,22.317075602606035,22.317075602606035,dB,hcp,3.7971632912 +1,TetraBloechl,allKp_with_spin,VASP,Y,LDA,3.1043607546149503,0.00384503591548195,20.0,1.0,4879.803057599363,-4879.803057599363,dB,hcp,-148.382330268 +2,TetraBloechl,allKp_with_spin,VASP,Y,LDA,3.1043607546149503,0.00384503591548195,6.0,1.0,771.4104874984274,771.4104874984274,dB,hcp,27.0517251855 +3,TetraBloechl,allKp_without_spin,VASP,Y,LDA,3.1043607546149503,0.00384503591548195,48.0,1.0,0.0410920697007659,0.0410920697007659,dB,hcp,3.1056364007 +4,TetraBloechl,allKp_without_spin,VASP,Y,LDA,3.1043607546149503,0.00384503591548195,26.0,1.0,0.2682081424516369,-0.2682081424516369,dB,hcp,3.0960346063 +5,TetraBloechl,allKp_with_spin,VASP,Y,LDA,3.1043607546149503,0.00384503591548195,22.0,1.0,2358.9050980052093,2358.9050980052093,dB,hcp,76.3332848557 +6,TetraBloechl,allKp_without_spin,VASP,Y,LDA,3.1043607546149503,0.00384503591548195,42.0,1.0,0.03585244122468108,-0.03585244122468108,dB,hcp,3.1032477655 +7,TetraBloechl,allKp_without_spin,VASP,Y,LDA,3.1043607546149503,0.00384503591548195,28.0,1.0,0.2102116893260038,0.2102116893260038,dB,hcp,3.1108864838 +8,TetraBloechl,allKp_without_spin,VASP,Y,LDA,3.1043607546149503,0.00384503591548195,22.0,1.0,0.4604853950623702,0.4604853950623702,dB,hcp,3.1186558825 +9,TetraBloechl,allKp_without_spin,VASP,Y,LDA,3.1043607546149503,0.00384503591548195,6.0,1.0,3.7970097205912783,-3.7970097205912783,dB,hcp,2.986487875 +10,TetraBloechl,allKp_without_spin,VASP,Y,LDA,3.1043607546149503,0.00384503591548195,24.0,1.0,2.031616856748744,2.031616856748744,dB,hcp,3.167429471 +11,TetraBloechl,allKp_without_spin,VASP,Y,LDA,3.1043607546149503,0.00384503591548195,14.0,1.0,3.4717162631576217,3.4717162631576217,dB,hcp,3.2121353518 +12,TetraBloechl,allKp_without_spin,VASP,Y,LDA,3.1043607546149503,0.00384503591548195,20.0,1.0,0.10506205440850944,0.10506205440850944,dB,hcp,3.1076222598000003 +13,TetraBloechl,allKp_with_spin,VASP,Y,LDA,3.1043607546149503,0.00384503591548195,16.0,1.0,329.42307635742196,329.42307635742196,dB,hcp,13.3308414537 +14,TetraBloechl,allKp_with_spin,VASP,Y,LDA,3.1043607546149503,0.00384503591548195,18.0,1.0,2547.562385590856,-2547.562385590856,dB,hcp,-75.981166143 +15,TetraBloechl,allKp_without_spin,VASP,Y,LDA,3.1043607546149503,0.00384503591548195,48.0,1.0,0.0410920697007659,0.0410920697007659,dB,hcp,3.1056364007 +16,TetraBloechl,allKp_without_spin,VASP,Y,LDA,3.1043607546149503,0.00384503591548195,16.0,1.0,0.16191399719177907,0.16191399719177907,dB,hcp,3.1093871492000003 +17,TetraBloechl,allKp_without_spin,VASP,Y,LDA,3.1043607546149503,0.00384503591548195,8.0,1.0,4.7874694812454015,-4.7874694812454015,dB,hcp,2.9557404308999997 +18,TetraBloechl,allKp_without_spin,VASP,Y,LDA,3.1043607546149503,0.00384503591548195,12.0,1.0,2.9200807525442958,2.9200807525442958,dB,hcp,3.1950105955000003 +19,TetraBloechl,allKp_with_spin,VASP,Y,LDA,3.1043607546149503,0.00384503591548195,10.0,1.0,2176.716633375508,2176.716633375508,dB,hcp,70.67749766029999 +20,TetraBloechl,allKp_with_spin,VASP,Y,LDA,3.1043607546149503,0.00384503591548195,8.0,1.0,260.50366034272395,-260.50366034272395,dB,hcp,-4.9826126414 +21,TetraBloechl,allKp_without_spin,VASP,Y,LDA,3.1043607546149503,0.00384503591548195,26.0,1.0,0.2682081424516369,-0.2682081424516369,dB,hcp,3.0960346063 +22,TetraBloechl,allKp_without_spin,VASP,Y,LDA,3.1043607546149503,0.00384503591548195,4.0,1.0,15.740820179759044,-15.740820179759044,dB,hcp,2.6157089105 +23,TetraBloechl,allKp_with_spin,VASP,Y,LDA,3.1043607546149503,0.00384503591548195,14.0,1.0,562.0972906884143,562.0972906884143,dB,hcp,20.5538884495 +24,TetraBloechl,allKp_without_spin,VASP,Y,LDA,3.1043607546149503,0.00384503591548195,42.0,1.0,0.03585244122468108,-0.03585244122468108,dB,hcp,3.1032477655 +25,TetraBloechl,allKp_without_spin,VASP,Y,LDA,3.1043607546149503,0.00384503591548195,18.0,1.0,0.5419909609421852,0.5419909609421852,dB,hcp,3.1211861093 +26,TetraBloechl,allKp_with_spin,VASP,Y,LDA,3.1043607546149503,0.00384503591548195,12.0,1.0,5522.2128045546115,-5522.2128045546115,dB,hcp,-168.3250463363 +27,TetraBloechl,allKp_without_spin,VASP,Y,LDA,3.1043607546149503,0.00384503591548195,10.0,1.0,0.4848906716969991,-0.4848906716969991,dB,hcp,3.0893079989 +28,TetraBloechl,allKp_without_spin,VASP,Y,LDA,3.1043607546149503,0.00384503591548195,28.0,1.0,0.2102116893260038,0.2102116893260038,dB,hcp,3.1108864838 +0,TetraBloechl,allKp_with_spin,VASP,Y,LDA,65.5467163613395,0.000215865888189658,4.0,1.0,0.9291285827396509,0.9291285827396509,v0,hcp,66.1557296381 +1,TetraBloechl,allKp_with_spin,VASP,Y,LDA,65.5467163613395,0.000215865888189658,20.0,1.0,2.0399102198949075,2.0399102198949075,v0,hcp,66.8838105272 +2,TetraBloechl,allKp_with_spin,VASP,Y,LDA,65.5467163613395,0.000215865888189658,6.0,1.0,0.556444127008358,-0.556444127008358,v0,hcp,65.1819855077 +3,TetraBloechl,allKp_without_spin,VASP,Y,LDA,65.5467163613395,0.000215865888189658,48.0,1.0,7.189900900799182e-05,-7.189900900799182e-05,v0,hcp,65.5466692339 +4,TetraBloechl,allKp_without_spin,VASP,Y,LDA,65.5467163613395,0.000215865888189658,26.0,1.0,0.0013886634007300909,0.0013886634007300909,v0,hcp,65.5476265846 +5,TetraBloechl,allKp_with_spin,VASP,Y,LDA,65.5467163613395,0.000215865888189658,22.0,1.0,3.3741350481196086,-3.3741350481196086,v0,hcp,63.3350816317 +6,TetraBloechl,allKp_without_spin,VASP,Y,LDA,65.5467163613395,0.000215865888189658,42.0,1.0,0.0003112030194892509,0.0003112030194892509,v0,hcp,65.5469203447 +7,TetraBloechl,allKp_without_spin,VASP,Y,LDA,65.5467163613395,0.000215865888189658,28.0,1.0,0.0011450706933540337,-0.0011450706933540337,v0,hcp,65.5459658051 +8,TetraBloechl,allKp_without_spin,VASP,Y,LDA,65.5467163613395,0.000215865888189658,22.0,1.0,0.0005070132539898082,-0.0005070132539898082,v0,hcp,65.5463840308 +9,TetraBloechl,allKp_without_spin,VASP,Y,LDA,65.5467163613395,0.000215865888189658,6.0,1.0,0.056148447523464665,-0.056148447523464665,v0,hcp,65.5099128977 +10,TetraBloechl,allKp_without_spin,VASP,Y,LDA,65.5467163613395,0.000215865888189658,24.0,1.0,0.004848396862441008,-0.004848396862441008,v0,hcp,65.54353839640001 +11,TetraBloechl,allKp_without_spin,VASP,Y,LDA,65.5467163613395,0.000215865888189658,14.0,1.0,0.002593374855161213,0.002593374855161213,v0,hcp,65.5484162334 +12,TetraBloechl,allKp_without_spin,VASP,Y,LDA,65.5467163613395,0.000215865888189658,20.0,1.0,0.0011169739708254004,0.0011169739708254004,v0,hcp,65.54744850109999 +13,TetraBloechl,allKp_with_spin,VASP,Y,LDA,65.5467163613395,0.000215865888189658,16.0,1.0,2.3105576209043845,-2.3105576209043845,v0,hcp,64.0322217112 +14,TetraBloechl,allKp_with_spin,VASP,Y,LDA,65.5467163613395,0.000215865888189658,18.0,1.0,2.601459917321253,2.601459917321253,v0,hcp,67.2518879146 +15,TetraBloechl,allKp_without_spin,VASP,Y,LDA,65.5467163613395,0.000215865888189658,48.0,1.0,7.189900900799182e-05,-7.189900900799182e-05,v0,hcp,65.5466692339 +16,TetraBloechl,allKp_without_spin,VASP,Y,LDA,65.5467163613395,0.000215865888189658,16.0,1.0,0.001363358853206013,0.001363358853206013,v0,hcp,65.5476099983 +17,TetraBloechl,allKp_without_spin,VASP,Y,LDA,65.5467163613395,0.000215865888189658,8.0,1.0,0.001828406100296955,0.001828406100296955,v0,hcp,65.5479148215 +18,TetraBloechl,allKp_without_spin,VASP,Y,LDA,65.5467163613395,0.000215865888189658,12.0,1.0,0.006568684748076714,0.006568684748076714,v0,hcp,65.5510219185 +19,TetraBloechl,allKp_with_spin,VASP,Y,LDA,65.5467163613395,0.000215865888189658,10.0,1.0,2.15177510748867,-2.15177510748867,v0,hcp,64.1362984349 +20,TetraBloechl,allKp_with_spin,VASP,Y,LDA,65.5467163613395,0.000215865888189658,8.0,1.0,0.3820320050512557,0.3820320050512557,v0,hcp,65.79712579609999 +21,TetraBloechl,allKp_without_spin,VASP,Y,LDA,65.5467163613395,0.000215865888189658,26.0,1.0,0.0013886634007300909,0.0013886634007300909,v0,hcp,65.5476265846 +22,TetraBloechl,allKp_without_spin,VASP,Y,LDA,65.5467163613395,0.000215865888189658,4.0,1.0,0.8055463528481475,0.8055463528481475,v0,hcp,66.0747255444 +23,TetraBloechl,allKp_with_spin,VASP,Y,LDA,65.5467163613395,0.000215865888189658,14.0,1.0,1.0576167832999024,-1.0576167832999024,v0,hcp,64.8534832882 +24,TetraBloechl,allKp_without_spin,VASP,Y,LDA,65.5467163613395,0.000215865888189658,42.0,1.0,0.0003112030194892509,0.0003112030194892509,v0,hcp,65.5469203447 +25,TetraBloechl,allKp_without_spin,VASP,Y,LDA,65.5467163613395,0.000215865888189658,18.0,1.0,0.0003396356856098357,-0.0003396356856098357,v0,hcp,65.5464937413 +26,TetraBloechl,allKp_with_spin,VASP,Y,LDA,65.5467163613395,0.000215865888189658,12.0,1.0,3.628686725889707,3.628686725889707,v0,hcp,67.92520135720001 +27,TetraBloechl,allKp_without_spin,VASP,Y,LDA,65.5467163613395,0.000215865888189658,10.0,1.0,0.001553553550864371,-0.001553553550864371,v0,hcp,65.545698058 +28,TetraBloechl,allKp_without_spin,VASP,Y,LDA,65.5467163613395,0.000215865888189658,28.0,1.0,0.0011450706933540337,-0.0011450706933540337,v0,hcp,65.5459658051 +0,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,63.690061064099204,0.000160810339079997,68.0,2.0,0.196613217992016,-0.196613217992016,B,bcc,63.5648379855 +1,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,63.690061064099204,0.000160810339079997,4.0,2.0,34.37748893059641,34.37748893059641,B,bcc,85.5851047563 +2,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,63.690061064099204,0.000160810339079997,64.0,2.0,0.3782946063699328,-0.3782946063699328,B,bcc,63.4491249983 +3,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,63.690061064099204,0.000160810339079997,62.0,2.0,0.20656888390606568,-0.20656888390606568,B,bcc,63.5584972158 +4,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,63.690061064099204,0.000160810339079997,66.0,2.0,0.2250299085990286,-0.2250299085990286,B,bcc,63.546739377899996 +5,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,63.690061064099204,0.000160810339079997,68.0,2.0,0.196613217992016,-0.196613217992016,B,bcc,63.5648379855 +6,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,63.690061064099204,0.000160810339079997,4.0,2.0,34.37748893059641,34.37748893059641,B,bcc,85.5851047563 +7,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,63.690061064099204,0.000160810339079997,64.0,2.0,0.3782946063699328,-0.3782946063699328,B,bcc,63.4491249983 +8,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,63.690061064099204,0.000160810339079997,62.0,2.0,0.20656888390606568,-0.20656888390606568,B,bcc,63.5584972158 +9,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,63.690061064099204,0.000160810339079997,66.0,2.0,0.2250299085990286,-0.2250299085990286,B,bcc,63.546739377899996 +0,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,-1.02360434858951,2.1473026435270198e-05,68.0,1.0,0.0004427306797032875,0.0004427306797032875,E0,bcc,-1.0236088804 +1,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,-1.02360434858951,2.1473026435270198e-05,4.0,1.0,7.8888935477620805,7.8888935477620805,E0,bcc,-1.104355406 +2,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,-1.02360434858951,2.1473026435270198e-05,64.0,1.0,0.0006170928756621282,-0.0006170928756621282,E0,bcc,-1.023598032 +3,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,-1.02360434858951,2.1473026435270198e-05,62.0,1.0,0.0004496669534673837,0.0004496669534673837,E0,bcc,-1.0236089514 +4,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,-1.02360434858951,2.1473026435270198e-05,66.0,1.0,0.00041659548592419066,-0.00041659548592419066,E0,bcc,-1.0236000843000002 +5,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,-1.02360434858951,2.1473026435270198e-05,68.0,1.0,0.0004427306797032875,0.0004427306797032875,E0,bcc,-1.0236088804 +6,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,-1.02360434858951,2.1473026435270198e-05,4.0,1.0,7.8888935477620805,7.8888935477620805,E0,bcc,-1.104355406 +7,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,-1.02360434858951,2.1473026435270198e-05,64.0,1.0,0.0006170928756621282,-0.0006170928756621282,E0,bcc,-1.023598032 +8,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,-1.02360434858951,2.1473026435270198e-05,62.0,1.0,0.0004496669534673837,0.0004496669534673837,E0,bcc,-1.0236089514 +9,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,-1.02360434858951,2.1473026435270198e-05,66.0,1.0,0.00041659548592419066,-0.00041659548592419066,E0,bcc,-1.0236000843000002 +0,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,5.22664602961802,0.189693771735286,68.0,1.0,1.5489479299576103,1.5489479299576103,dB,bcc,5.3076040551 +1,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,5.22664602961802,0.189693771735286,4.0,1.0,107.1516642103142,-107.1516642103142,dB,bcc,-0.3737921735 +2,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,5.22664602961802,0.189693771735286,64.0,1.0,2.9053448965450244,2.9053448965450244,dB,bcc,5.3784981233 +3,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,5.22664602961802,0.189693771735286,62.0,1.0,0.9908354609918864,0.9908354609918864,dB,bcc,5.2784334919 +4,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,5.22664602961802,0.189693771735286,66.0,1.0,0.7072195356738462,0.7072195356738462,dB,bcc,5.2636098914 +5,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,5.22664602961802,0.189693771735286,68.0,1.0,1.5489479299576103,1.5489479299576103,dB,bcc,5.3076040551 +6,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,5.22664602961802,0.189693771735286,4.0,1.0,107.1516642103142,-107.1516642103142,dB,bcc,-0.3737921735 +7,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,5.22664602961802,0.189693771735286,64.0,1.0,2.9053448965450244,2.9053448965450244,dB,bcc,5.3784981233 +8,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,5.22664602961802,0.189693771735286,62.0,1.0,0.9908354609918864,0.9908354609918864,dB,bcc,5.2784334919 +9,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,5.22664602961802,0.189693771735286,66.0,1.0,0.7072195356738462,0.7072195356738462,dB,bcc,5.2636098914 +0,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,15.439794504456,0.0010971189890168801,68.0,1.0,0.009855691120511672,-0.009855691120511672,v0,bcc,15.438272805999999 +1,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,15.439794504456,0.0010971189890168801,4.0,1.0,1.5284288070536969,-1.5284288070536969,v0,bcc,15.2038082375 +2,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,15.439794504456,0.0010971189890168801,64.0,1.0,0.011731279554761274,-0.011731279554761274,v0,bcc,15.437983219000001 +3,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,15.439794504456,0.0010971189890168801,62.0,1.0,0.010618816562150376,-0.010618816562150376,v0,bcc,15.438154980999999 +4,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,15.439794504456,0.0010971189890168801,66.0,1.0,0.007085316165872211,-0.007085316165872211,v0,bcc,15.438700546199998 +5,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,15.439794504456,0.0010971189890168801,68.0,1.0,0.009855691120511672,-0.009855691120511672,v0,bcc,15.438272805999999 +6,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,15.439794504456,0.0010971189890168801,4.0,1.0,1.5284288070536969,-1.5284288070536969,v0,bcc,15.2038082375 +7,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,15.439794504456,0.0010971189890168801,64.0,1.0,0.011731279554761274,-0.011731279554761274,v0,bcc,15.437983219000001 +8,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,15.439794504456,0.0010971189890168801,62.0,1.0,0.010618816562150376,-0.010618816562150376,v0,bcc,15.438154980999999 +9,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,15.439794504456,0.0010971189890168801,66.0,1.0,0.007085316165872211,-0.007085316165872211,v0,bcc,15.438700546199998 +0,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,3.68813320347922,0.00572837190625391,68.0,1.0,1776.9708348005447,1776.9708348005447,B,fcc,69.2251845779 +1,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,3.68813320347922,0.00572837190625391,68.0,1.0,1776.9708348005447,1776.9708348005447,B,fcc,69.2251845779 +0,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,5.34593414647691,0.012777232434612,68.0,1.0,120.29408428487619,-120.29408428487619,E0,fcc,-1.0849083815 +1,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,5.34593414647691,0.012777232434612,68.0,1.0,120.29408428487619,-120.29408428487619,E0,fcc,-1.0849083815 +0,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,4.89962993604913,0.00477946149175763,68.0,1.0,8.63405397902338,8.63405397902338,dB,fcc,5.3226666295000005 +1,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,4.89962993604913,0.00477946149175763,68.0,1.0,8.63405397902338,8.63405397902338,dB,fcc,5.3226666295000005 +0,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,15.439794504456,0.0010971189890168801,68.0,1.0,1.396204192314756,-1.396204192314756,v0,fcc,15.224223446300002 +1,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,15.439794504456,0.0010971189890168801,68.0,1.0,1.396204192314756,-1.396204192314756,v0,fcc,15.224223446300002 +0,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,74.01740250241409,0.0103739947794231,36.0,1.0,0.07394853876982425,0.07394853876982425,B,hcp,74.07213729 +1,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,74.01740250241409,0.0103739947794231,34.0,1.0,0.06385903407563677,0.06385903407563677,B,hcp,74.0646693007 +2,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,74.01740250241409,0.0103739947794231,52.0,1.0,0.039952263097777864,0.039952263097777864,B,hcp,74.04697412979999 +3,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,74.01740250241409,0.0103739947794231,34.0,1.0,0.06965604431233005,0.06965604431233005,B,hcp,74.0689600971 +4,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,74.01740250241409,0.0103739947794231,38.0,1.0,0.1773087246362568,0.1773087246362568,B,hcp,74.1486418148 +5,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,74.01740250241409,0.0103739947794231,54.0,1.0,0.014495494063804513,0.014495494063804513,B,hcp,74.0281316906 +6,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,74.01740250241409,0.0103739947794231,28.0,1.0,0.014174402045176972,-0.014174402045176972,B,hcp,74.0069109782 +7,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,74.01740250241409,0.0103739947794231,40.0,1.0,0.11009709788619984,0.11009709788619984,B,hcp,74.09889351449999 +8,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,74.01740250241409,0.0103739947794231,22.0,1.0,0.30817810254618555,0.30817810254618555,B,hcp,74.245507929 +9,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,74.01740250241409,0.0103739947794231,50.0,1.0,0.08859003662521812,0.08859003662521812,B,hcp,74.08297454640001 +10,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,74.01740250241409,0.0103739947794231,40.0,1.0,0.08833768083631895,0.08833768083631895,B,hcp,74.0827877592 +11,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,74.01740250241409,0.0103739947794231,48.0,1.0,0.06704058182033079,0.06704058182033079,B,hcp,74.0670241997 +12,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,74.01740250241409,0.0103739947794231,22.0,1.0,0.2957070645363185,0.2957070645363185,B,hcp,74.2362771906 +13,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,74.01740250241409,0.0103739947794231,36.0,1.0,0.07394853876982425,0.07394853876982425,B,hcp,74.07213729 +14,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,74.01740250241409,0.0103739947794231,34.0,1.0,0.06385903407563677,0.06385903407563677,B,hcp,74.0646693007 +15,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,74.01740250241409,0.0103739947794231,52.0,1.0,0.039952263097777864,0.039952263097777864,B,hcp,74.04697412979999 +16,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,74.01740250241409,0.0103739947794231,34.0,1.0,0.06965604431233005,0.06965604431233005,B,hcp,74.0689600971 +17,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,74.01740250241409,0.0103739947794231,28.0,1.0,0.014174402045176972,-0.014174402045176972,B,hcp,74.0069109782 +18,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,74.01740250241409,0.0103739947794231,40.0,1.0,0.11009709788619984,0.11009709788619984,B,hcp,74.09889351449999 +19,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,74.01740250241409,0.0103739947794231,22.0,1.0,0.30817810254618555,0.30817810254618555,B,hcp,74.245507929 +20,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,74.01740250241409,0.0103739947794231,50.0,1.0,0.08859003662521812,0.08859003662521812,B,hcp,74.08297454640001 +21,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,74.01740250241409,0.0103739947794231,38.0,1.0,0.1773087246362568,0.1773087246362568,B,hcp,74.1486418148 +22,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,74.01740250241409,0.0103739947794231,54.0,1.0,0.014495494063804513,0.014495494063804513,B,hcp,74.0281316906 +23,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,74.01740250241409,0.0103739947794231,40.0,1.0,0.08833768083631895,0.08833768083631895,B,hcp,74.0827877592 +24,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,74.01740250241409,0.0103739947794231,48.0,1.0,0.06704058182033079,0.06704058182033079,B,hcp,74.0670241997 +25,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,74.01740250241409,0.0103739947794231,22.0,1.0,0.2957070645363185,0.2957070645363185,B,hcp,74.2362771906 +0,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,-2.21437331272118,2.02603372774566e-05,36.0,1.0,0.0002993207505479484,0.0002993207505479484,E0,hcp,-2.2143799408000002 +1,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,-2.21437331272118,2.02603372774566e-05,34.0,1.0,0.002548916248932631,-0.002548916248932631,E0,hcp,-2.2143168702 +2,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,-2.21437331272118,2.02603372774566e-05,52.0,1.0,0.0032336291613086197,-0.0032336291613086197,E0,hcp,-2.2143017081 +3,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,-2.21437331272118,2.02603372774566e-05,34.0,1.0,0.0023429121405126657,-0.0023429121405126657,E0,hcp,-2.2143214319 +4,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,-2.21437331272118,2.02603372774566e-05,38.0,1.0,0.005390993492128586,-0.005390993492128586,E0,hcp,-2.214253936 +5,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,-2.21437331272118,2.02603372774566e-05,54.0,1.0,0.00028812570957563336,0.00028812570957563336,E0,hcp,-2.2143796928999997 +6,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,-2.21437331272118,2.02603372774566e-05,28.0,1.0,0.012887746593606624,-0.012887746593606624,E0,hcp,-2.2140879299000003 +7,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,-2.21437331272118,2.02603372774566e-05,40.0,1.0,0.002055264165200781,-0.002055264165200781,E0,hcp,-2.2143278015 +8,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,-2.21437331272118,2.02603372774566e-05,22.0,1.0,0.01750320593884493,-0.01750320593884493,E0,hcp,-2.2139857264 +9,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,-2.21437331272118,2.02603372774566e-05,50.0,1.0,0.0020178540322774263,-0.0020178540322774263,E0,hcp,-2.2143286299000002 +10,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,-2.21437331272118,2.02603372774566e-05,40.0,1.0,0.0019875926487732238,-0.0019875926487732238,E0,hcp,-2.2143292999999997 +11,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,-2.21437331272118,2.02603372774566e-05,48.0,1.0,0.0007439747726887348,0.0007439747726887348,E0,hcp,-2.2143897871 +12,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,-2.21437331272118,2.02603372774566e-05,22.0,1.0,0.017485878237232345,-0.017485878237232345,E0,hcp,-2.2139861101 +13,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,-2.21437331272118,2.02603372774566e-05,36.0,1.0,0.0002993207505479484,0.0002993207505479484,E0,hcp,-2.2143799408000002 +14,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,-2.21437331272118,2.02603372774566e-05,34.0,1.0,0.002548916248932631,-0.002548916248932631,E0,hcp,-2.2143168702 +15,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,-2.21437331272118,2.02603372774566e-05,52.0,1.0,0.0032336291613086197,-0.0032336291613086197,E0,hcp,-2.2143017081 +16,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,-2.21437331272118,2.02603372774566e-05,34.0,1.0,0.0023429121405126657,-0.0023429121405126657,E0,hcp,-2.2143214319 +17,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,-2.21437331272118,2.02603372774566e-05,28.0,1.0,0.012887746593606624,-0.012887746593606624,E0,hcp,-2.2140879299000003 +18,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,-2.21437331272118,2.02603372774566e-05,40.0,1.0,0.002055264165200781,-0.002055264165200781,E0,hcp,-2.2143278015 +19,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,-2.21437331272118,2.02603372774566e-05,22.0,1.0,0.01750320593884493,-0.01750320593884493,E0,hcp,-2.2139857264 +20,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,-2.21437331272118,2.02603372774566e-05,50.0,1.0,0.0020178540322774263,-0.0020178540322774263,E0,hcp,-2.2143286299000002 +21,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,-2.21437331272118,2.02603372774566e-05,38.0,1.0,0.005390993492128586,-0.005390993492128586,E0,hcp,-2.214253936 +22,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,-2.21437331272118,2.02603372774566e-05,54.0,1.0,0.00028812570957563336,0.00028812570957563336,E0,hcp,-2.2143796928999997 +23,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,-2.21437331272118,2.02603372774566e-05,40.0,1.0,0.0019875926487732238,-0.0019875926487732238,E0,hcp,-2.2143292999999997 +24,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,-2.21437331272118,2.02603372774566e-05,48.0,1.0,0.0007439747726887348,0.0007439747726887348,E0,hcp,-2.2143897871 +25,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,-2.21437331272118,2.02603372774566e-05,22.0,1.0,0.017485878237232345,-0.017485878237232345,E0,hcp,-2.2139861101 +0,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,5.34593414647691,0.012777232434612,36.0,1.0,0.7606700944845829,0.7606700944845829,dB,hcp,5.3865990688 +1,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,5.34593414647691,0.012777232434612,34.0,1.0,0.5205168949084061,0.5205168949084061,dB,hcp,5.3737606369 +2,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,5.34593414647691,0.012777232434612,52.0,1.0,0.28152743581789624,0.28152743581789624,dB,hcp,5.3609844178 +3,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,5.34593414647691,0.012777232434612,34.0,1.0,0.7720503880559201,0.7720503880559201,dB,hcp,5.387207451799999 +4,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,5.34593414647691,0.012777232434612,38.0,1.0,1.5472325698478866,-1.5472325698478866,dB,hcp,5.2632201122 +5,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,5.34593414647691,0.012777232434612,54.0,1.0,0.2421112207605404,0.2421112207605404,dB,hcp,5.3588772529 +6,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,5.34593414647691,0.012777232434612,28.0,1.0,1.5472516730794657,1.5472516730794657,dB,hcp,5.428649202000001 +7,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,5.34593414647691,0.012777232434612,40.0,1.0,0.6145440146273045,0.6145440146273045,dB,hcp,5.3787872648000015 +8,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,5.34593414647691,0.012777232434612,22.0,1.0,1.2490622423228948,1.2490622423228948,dB,hcp,5.4127081914 +9,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,5.34593414647691,0.012777232434612,50.0,1.0,0.939200953494714,-0.939200953494714,dB,hcp,5.295725082 +10,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,5.34593414647691,0.012777232434612,40.0,1.0,0.3137908598096932,0.3137908598096932,dB,hcp,5.3627091992 +11,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,5.34593414647691,0.012777232434612,48.0,1.0,0.16190551708898074,0.16190551708898074,dB,hcp,5.3545895088 +12,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,5.34593414647691,0.012777232434612,22.0,1.0,1.3310356669840933,1.3310356669840933,dB,hcp,5.4170904367 +13,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,5.34593414647691,0.012777232434612,36.0,1.0,0.7606700944845829,0.7606700944845829,dB,hcp,5.3865990688 +14,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,5.34593414647691,0.012777232434612,34.0,1.0,0.5205168949084061,0.5205168949084061,dB,hcp,5.3737606369 +15,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,5.34593414647691,0.012777232434612,52.0,1.0,0.28152743581789624,0.28152743581789624,dB,hcp,5.3609844178 +16,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,5.34593414647691,0.012777232434612,34.0,1.0,0.7720503880559201,0.7720503880559201,dB,hcp,5.387207451799999 +17,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,5.34593414647691,0.012777232434612,28.0,1.0,1.5472516730794657,1.5472516730794657,dB,hcp,5.428649202000001 +18,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,5.34593414647691,0.012777232434612,40.0,1.0,0.6145440146273045,0.6145440146273045,dB,hcp,5.3787872648000015 +19,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,5.34593414647691,0.012777232434612,22.0,1.0,1.2490622423228948,1.2490622423228948,dB,hcp,5.4127081914 +20,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,5.34593414647691,0.012777232434612,50.0,1.0,0.939200953494714,-0.939200953494714,dB,hcp,5.295725082 +21,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,5.34593414647691,0.012777232434612,38.0,1.0,1.5472325698478866,-1.5472325698478866,dB,hcp,5.2632201122 +22,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,5.34593414647691,0.012777232434612,54.0,1.0,0.2421112207605404,0.2421112207605404,dB,hcp,5.3588772529 +23,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,5.34593414647691,0.012777232434612,40.0,1.0,0.3137908598096932,0.3137908598096932,dB,hcp,5.3627091992 +24,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,5.34593414647691,0.012777232434612,48.0,1.0,0.16190551708898074,0.16190551708898074,dB,hcp,5.3545895088 +25,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,5.34593414647691,0.012777232434612,22.0,1.0,1.3310356669840933,1.3310356669840933,dB,hcp,5.4170904367 +0,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,30.6152778844655,0.00229286231642672,36.0,1.0,0.0808064197844657,-0.0808064197844657,v0,hcp,30.590538774499997 +1,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,30.6152778844655,0.00229286231642672,34.0,1.0,0.0943122756372162,-0.0943122756372162,v0,hcp,30.586403919200002 +2,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,30.6152778844655,0.00229286231642672,52.0,1.0,0.05102993258613031,-0.05102993258613031,v0,hcp,30.5996549288 +3,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,30.6152778844655,0.00229286231642672,34.0,1.0,0.09947066977611957,-0.09947066977611957,v0,hcp,30.5848246625 +4,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,30.6152778844655,0.00229286231642672,38.0,1.0,0.029872219354048418,-0.029872219354048418,v0,hcp,30.6061324215 +5,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,30.6152778844655,0.00229286231642672,54.0,1.0,0.019286055112025108,-0.019286055112025108,v0,hcp,30.6093734051 +6,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,30.6152778844655,0.00229286231642672,28.0,1.0,0.16906937007344858,-0.16906937007344858,v0,hcp,30.563516826999997 +7,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,30.6152778844655,0.00229286231642672,40.0,1.0,0.08218933684173887,-0.08218933684173887,v0,hcp,30.5901153906 +8,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,30.6152778844655,0.00229286231642672,22.0,1.0,0.42645711516388013,-0.42645711516388013,v0,hcp,30.484716853600002 +9,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,30.6152778844655,0.00229286231642672,50.0,1.0,0.021408838065206444,-0.021408838065206444,v0,hcp,30.6087235092 +10,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,30.6152778844655,0.00229286231642672,40.0,1.0,0.08081172791854117,-0.08081172791854117,v0,hcp,30.5905371494 +11,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,30.6152778844655,0.00229286231642672,48.0,1.0,0.03982080911206245,-0.03982080911206245,v0,hcp,30.6030866331 +12,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,30.6152778844655,0.00229286231642672,22.0,1.0,0.4261850866024717,-0.4261850866024717,v0,hcp,30.484800135900002 +13,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,30.6152778844655,0.00229286231642672,36.0,1.0,0.0808064197844657,-0.0808064197844657,v0,hcp,30.590538774499997 +14,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,30.6152778844655,0.00229286231642672,34.0,1.0,0.0943122756372162,-0.0943122756372162,v0,hcp,30.586403919200002 +15,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,30.6152778844655,0.00229286231642672,52.0,1.0,0.05102993258613031,-0.05102993258613031,v0,hcp,30.5996549288 +16,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,30.6152778844655,0.00229286231642672,34.0,1.0,0.09947066977611957,-0.09947066977611957,v0,hcp,30.5848246625 +17,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,30.6152778844655,0.00229286231642672,28.0,1.0,0.16906937007344858,-0.16906937007344858,v0,hcp,30.563516826999997 +18,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,30.6152778844655,0.00229286231642672,40.0,1.0,0.08218933684173887,-0.08218933684173887,v0,hcp,30.5901153906 +19,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,30.6152778844655,0.00229286231642672,22.0,1.0,0.42645711516388013,-0.42645711516388013,v0,hcp,30.484716853600002 +20,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,30.6152778844655,0.00229286231642672,50.0,1.0,0.021408838065206444,-0.021408838065206444,v0,hcp,30.6087235092 +21,TetraBloechl,allKp_with_spin,VASP,Zn,LDA,30.6152778844655,0.00229286231642672,38.0,1.0,0.029872219354048418,-0.029872219354048418,v0,hcp,30.6061324215 +22,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,30.6152778844655,0.00229286231642672,54.0,1.0,0.019286055112025108,-0.019286055112025108,v0,hcp,30.6093734051 +23,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,30.6152778844655,0.00229286231642672,40.0,1.0,0.08081172791854117,-0.08081172791854117,v0,hcp,30.5905371494 +24,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,30.6152778844655,0.00229286231642672,48.0,1.0,0.03982080911206245,-0.03982080911206245,v0,hcp,30.6030866331 +25,TetraBloechl,allKp_without_spin,VASP,Zn,LDA,30.6152778844655,0.00229286231642672,22.0,1.0,0.4261850866024717,-0.4261850866024717,v0,hcp,30.484800135900002 +0,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,30.0,1.0,2.437115308555306,-2.437115308555306,B,bcc,35.0380887506 +1,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,26.0,1.0,3.428800684271474,-3.428800684271474,B,bcc,34.6819414276 +2,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,34.0,1.0,1.8710866634637564,-1.8710866634637564,B,bcc,35.2413685323 +3,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,40.0,1.0,0.4642199756918818,-0.4642199756918818,B,bcc,35.7466213241 +4,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,50.0,1.0,0.837199303321407,-0.837199303321407,B,bcc,35.6126719967 +5,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,6.0,1.0,19.80665542683793,-19.80665542683793,B,bcc,28.8001070617 +6,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,66.0,1.0,0.2196807992538098,-0.2196807992538098,B,bcc,35.8344435056 +7,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,14.0,1.0,10.801547374429633,-10.801547374429633,B,bcc,32.0341419731 +8,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,4.0,1.0,25.301549209991244,25.301549209991244,B,bcc,44.999969155200006 +9,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,44.0,1.0,1.0924785529239742,-1.0924785529239742,B,bcc,35.5209926964 +10,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,22.0,1.0,6.188787948593376,-6.188787948593376,B,bcc,33.6907378667 +11,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,12.0,1.0,10.160668057869456,-10.160668057869456,B,bcc,32.2643031296 +12,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,8.0,1.0,34.73556143843749,-34.73556143843749,B,bcc,23.4386385541 +13,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,10.0,1.0,5.828172586612297,-5.828172586612297,B,bcc,33.8202468813 +14,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,68.0,1.0,0.2237926935344264,-0.2237926935344264,B,bcc,35.8329667871 +15,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,26.0,1.0,3.4255949683529656,-3.4255949683529656,B,bcc,34.6830927072 +16,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,14.0,1.0,10.801033184133825,-10.801033184133825,B,bcc,32.034326635999996 +17,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,42.0,1.0,1.0782775581024855,-1.0782775581024855,B,bcc,35.5260927477 +18,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,42.0,1.0,1.085385691534103,-1.085385691534103,B,bcc,35.5235399797 +19,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,60.0,1.0,0.3824270957737266,-0.3824270957737266,B,bcc,35.7759958777 +20,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,54.0,1.0,0.4874597969255928,-0.4874597969255928,B,bcc,35.7382751285 +21,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,12.0,1.0,10.161594311502627,-10.161594311502627,B,bcc,32.263970481 +22,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,24.0,1.0,1.622503907196536,-1.622503907196536,B,bcc,35.3306428983 +23,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,30.0,1.0,2.4399385153370075,-2.4399385153370075,B,bcc,35.0370748428 +24,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,16.0,1.0,2.7540012410792487,-2.7540012410792487,B,bcc,34.9242844339 +25,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,48.0,1.0,0.6900523826284117,-0.6900523826284117,B,bcc,35.665517368 +26,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,20.0,1.0,2.3276724646019895,-2.3276724646019895,B,bcc,35.0773933293 +27,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,52.0,1.0,0.20890919991947424,-0.20890919991947424,B,bcc,35.8383119465 +28,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,50.0,1.0,0.8361096513440072,-0.8361096513440072,B,bcc,35.6130633271 +29,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,36.0,1.0,1.2900358673601142,-1.2900358673601142,B,bcc,35.4500432699 +30,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,56.0,1.0,0.5193511723019084,-0.5193511723019084,B,bcc,35.726821871 +31,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,58.0,1.0,0.17143674353070326,-0.17143674353070326,B,bcc,35.8517695565 +32,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,46.0,1.0,0.29004844497194465,-0.29004844497194465,B,bcc,35.809172135 +33,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,34.0,1.0,1.8688586759254615,-1.8688586759254615,B,bcc,35.242168676999995 +34,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,56.0,1.0,0.5189353078698388,-0.5189353078698388,B,bcc,35.7269712218 +35,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,54.0,1.0,0.4893625573872627,-0.4893625573872627,B,bcc,35.7375917837 +36,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,40.0,1.0,0.4641145418840476,-0.4641145418840476,B,bcc,35.7466591889 +37,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,32.0,1.0,1.8382607767980772,-1.8382607767980772,B,bcc,35.253157404 +38,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,36.0,1.0,1.2926473667267535,-1.2926473667267535,B,bcc,35.4491053933 +39,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,46.0,1.0,0.290326106991002,-0.290326106991002,B,bcc,35.8090724173 +40,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,20.0,1.0,2.332974310363745,-2.332974310363745,B,bcc,35.075489259499996 +41,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,18.0,1.0,4.777648935339363,-4.777648935339363,B,bcc,34.1975249932 +42,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,24.0,1.0,1.6222158690882929,-1.6222158690882929,B,bcc,35.3307463424 +43,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,28.0,1.0,2.471379025636315,-2.471379025636315,B,bcc,35.025783505999996 +44,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,28.0,1.0,2.4710564418672614,-2.4710564418672614,B,bcc,35.0258993566 +45,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,6.0,1.0,19.80669975521505,-19.80669975521505,B,bcc,28.8000911419 +46,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,22.0,1.0,6.189175565581713,-6.189175565581713,B,bcc,33.6905986605 +47,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,10.0,1.0,5.829259131109147,-5.829259131109147,B,bcc,33.8198566669 +48,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,38.0,1.0,1.9437929884630916,-1.9437929884630916,B,bcc,35.2152572639 +49,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,52.0,1.0,0.21177148828116607,-0.21177148828116607,B,bcc,35.837284003200004 +50,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,18.0,1.0,4.777902936789887,-4.777902936789887,B,bcc,34.197433772800004 +51,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,44.0,1.0,1.0929337656892852,-1.0929337656892852,B,bcc,35.5208292143 +52,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,16.0,1.0,2.7567628192263163,-2.7567628192263163,B,bcc,34.923292659 +53,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,38.0,1.0,1.9526620052640888,-1.9526620052640888,B,bcc,35.2120721039 +54,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,8.0,1.0,35.503163581844824,-35.503163581844824,B,bcc,23.1629670002 +55,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,4.0,1.0,2763.559006029338,-2763.559006029338,B,bcc,-956.5729543655 +56,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,6.0,1.0,4879.479922917924,4879.479922917924,B,bcc,1788.2974660170999 +57,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,48.0,1.0,0.6901776352566626,-0.6901776352566626,B,bcc,35.6654723856 +58,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,4.0,1.0,2763.559006029338,-2763.559006029338,B,bcc,-956.5729543655 +59,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,6.0,1.0,4879.479922917924,4879.479922917924,B,bcc,1788.2974660170999 +60,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,32.0,1.0,1.8383670626570217,-1.8383670626570217,B,bcc,35.2531192332 +61,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,35.9133382140273,0.0154442516461313,62.0,1.0,0.3288514755255241,-0.3288514755255241,B,bcc,35.7952366714 +0,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,30.0,2.0,0.03979965916731059,-0.03979965916731059,E0,bcc,-0.6903088564000001 +1,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,26.0,2.0,0.06485722980009756,-0.06485722980009756,E0,bcc,-0.6901358129 +2,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,34.0,2.0,0.0070064296262894645,-0.0070064296262894645,E0,bcc,-0.6905353211 +3,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,40.0,2.0,0.004482390926929707,-0.004482390926929707,E0,bcc,-0.6905527517000001 +4,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,50.0,2.0,0.007352209577086249,-0.007352209577086249,E0,bcc,-0.6905329332 +5,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,6.0,2.0,5.9114419128842055,-5.9114419128842055,E0,bcc,-0.6497602517000001 +6,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,66.0,2.0,0.0034436319852080557,-0.0034436319852080557,E0,bcc,-0.6905599252 +7,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,14.0,2.0,0.3425281018951503,-0.3425281018951503,E0,bcc,-0.6882182631 +8,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,4.0,2.0,8.144942752119835,8.144942752119835,E0,bcc,-0.7468313539 +9,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,44.0,2.0,0.0096377978199747,-0.0096377978199747,E0,bcc,-0.6905171493000001 +10,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,22.0,2.0,0.0215119847208023,-0.0215119847208023,E0,bcc,-0.6904351481000001 +11,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,12.0,2.0,0.7442453846003566,-0.7442453846003566,E0,bcc,-0.6854440690000001 +12,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,8.0,2.0,1.3614133485617952,-1.3614133485617952,E0,bcc,-0.6811820076 +13,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,10.0,2.0,0.7901505622473324,0.7901505622473324,E0,bcc,-0.6960403573999999 +14,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,68.0,2.0,0.002082609430882419,-0.002082609430882419,E0,bcc,-0.6905693242000001 +15,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,26.0,2.0,0.06486438316899919,-0.06486438316899919,E0,bcc,-0.6901357634999999 +16,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,14.0,2.0,0.34253147585253085,-0.34253147585253085,E0,bcc,-0.6882182398000001 +17,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,42.0,2.0,0.015875883022852876,-0.015875883022852876,E0,bcc,-0.6904740701000001 +18,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,42.0,2.0,0.015878692240617956,-0.015878692240617956,E0,bcc,-0.6904740506999999 +19,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,60.0,2.0,0.004620129479307464,-0.004620129479307464,E0,bcc,-0.6905518005 +20,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,54.0,2.0,0.0054820959498571254,-0.0054820959498571254,E0,bcc,-0.6905458479000001 +21,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,12.0,2.0,0.7442442551210615,-0.7442442551210615,E0,bcc,-0.6854440768000001 +22,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,24.0,2.0,0.06847288128014896,-0.06847288128014896,E0,bcc,-0.6901108438 +23,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,30.0,2.0,0.03980203396994112,-0.03980203396994112,E0,bcc,-0.69030884 +24,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,54.0,2.0,0.005487685424329021,-0.005487685424329021,E0,bcc,-0.6905458093000001 +25,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,16.0,2.0,0.09844048336805213,0.09844048336805213,E0,bcc,-0.6912635203 +26,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,48.0,2.0,0.008409271875659352,-0.008409271875659352,E0,bcc,-0.6905256332999999 +27,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,20.0,2.0,0.10352799447931654,-0.10352799447931654,E0,bcc,-0.6898687589 +28,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,52.0,2.0,0.00478792955760092,-0.00478792955760092,E0,bcc,-0.6905506417 +29,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,50.0,2.0,0.007355887625056135,-0.007355887625056135,E0,bcc,-0.6905329078 +30,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,36.0,2.0,0.022326208970268567,-0.022326208970268567,E0,bcc,-0.6904295252 +31,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,56.0,2.0,0.005110931675880595,-0.005110931675880595,E0,bcc,-0.6905484111 +32,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,58.0,2.0,0.002988813840621925,-0.002988813840621925,E0,bcc,-0.6905630661000001 +33,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,46.0,2.0,0.005637877209995958,-0.005637877209995958,E0,bcc,-0.6905447721 +34,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,34.0,2.0,0.006998682556762356,-0.006998682556762356,E0,bcc,-0.6905353745999999 +35,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,56.0,2.0,0.005109049210372553,-0.005109049210372553,E0,bcc,-0.6905484241000001 +36,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,32.0,2.0,0.034974147112356524,-0.034974147112356524,E0,bcc,-0.6903421806000001 +37,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,40.0,2.0,0.004483607289271089,-0.004483607289271089,E0,bcc,-0.6905527432999999 +38,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,36.0,2.0,0.022336272920438268,-0.022336272920438268,E0,bcc,-0.6904294556999999 +39,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,20.0,2.0,0.10353461206956456,-0.10353461206956456,E0,bcc,-0.6898687132 +40,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,46.0,2.0,0.005642699217766043,-0.005642699217766043,E0,bcc,-0.6905447388 +41,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,18.0,2.0,0.2226997896460572,-0.2226997896460572,E0,bcc,-0.6890457779000001 +42,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,24.0,2.0,0.06847777569044415,-0.06847777569044415,E0,bcc,-0.69011081 +43,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,28.0,2.0,0.010312763064180684,-0.010312763064180684,E0,bcc,-0.6905124881 +44,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,28.0,2.0,0.010310793715658592,-0.010310793715658592,E0,bcc,-0.6905125017 +45,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,6.0,2.0,5.91144220249429,-5.91144220249429,E0,bcc,-0.6497602497 +46,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,22.0,2.0,0.021509421671638652,-0.021509421671638652,E0,bcc,-0.6904351658 +47,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,10.0,2.0,0.7901433799174528,0.7901433799174528,E0,bcc,-0.6960403078 +48,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,38.0,2.0,0.02138591745452297,-0.02138591745452297,E0,bcc,-0.6904360187 +49,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,52.0,2.0,0.004793605915102941,-0.004793605915102941,E0,bcc,-0.6905506025 +50,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,18.0,2.0,0.22269653153270072,-0.22269653153270072,E0,bcc,-0.6890458004000001 +51,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,44.0,2.0,0.009642084049107236,-0.009642084049107236,E0,bcc,-0.6905171197000001 +52,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,16.0,2.0,0.09843584960683123,0.09843584960683123,E0,bcc,-0.6912634883000001 +53,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,38.0,2.0,0.02138895836033624,-0.02138895836033624,E0,bcc,-0.6904359977 +54,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,8.0,2.0,1.3624575811339807,-1.3624575811339807,E0,bcc,-0.6811747963 +55,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,4.0,2.0,103.68363825640093,-103.68363825640093,E0,bcc,0.0254386056 +56,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,6.0,2.0,75.61797168514748,75.61797168514748,E0,bcc,-1.2127890979 +57,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,14.0,2.0,2817.0036089413375,-2817.0036089413375,E0,bcc,18.7631842246 +58,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,48.0,2.0,0.008408982265575009,-0.008408982265575009,E0,bcc,-0.6905256353 +59,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,4.0,2.0,103.68363825640093,-103.68363825640093,E0,bcc,0.0254386056 +60,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,6.0,2.0,75.61797168514748,75.61797168514748,E0,bcc,-1.2127890979 +61,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,14.0,2.0,2817.0036089413375,-2817.0036089413375,E0,bcc,18.7631842246 +62,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,32.0,2.0,0.03498283541466177,-0.03498283541466177,E0,bcc,-0.6903421206 +63,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.6905837063613969,2.63052778155643e-06,62.0,2.0,0.0033352743751064685,-0.0033352743751064685,E0,bcc,-0.6905606734999999 +0,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,30.0,1.0,98.42329020791536,-98.42329020791536,dB,bcc,6.3867223206 +1,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,26.0,1.0,98.39923669328077,-98.39923669328077,dB,bcc,6.4841550375 +2,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,34.0,1.0,98.48448381251221,-98.48448381251221,dB,bcc,6.1388475612 +3,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,40.0,1.0,98.54540550339942,-98.54540550339942,dB,bcc,5.892074233 +4,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,50.0,1.0,98.49481830908672,-98.49481830908672,dB,bcc,6.096985983200001 +5,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,6.0,1.0,97.89366488683777,-97.89366488683777,dB,bcc,8.5320567865 +6,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,66.0,1.0,98.49756169610536,-98.49756169610536,dB,bcc,6.0858734429 +7,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,14.0,1.0,98.30928114023995,-98.30928114023995,dB,bcc,6.848534799299999 +8,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,4.0,1.0,98.67635158406496,-98.67635158406496,dB,bcc,5.3616555976999996 +9,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,44.0,1.0,98.48966912220659,-98.48966912220659,dB,bcc,6.1178436115 +10,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,22.0,1.0,98.1289862401377,-98.1289862401377,dB,bcc,7.5788489437 +11,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,12.0,1.0,97.94306854285801,-97.94306854285801,dB,bcc,8.3319391528 +12,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,8.0,1.0,96.30091604197042,-96.30091604197042,dB,bcc,14.9837479282 +13,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,10.0,1.0,97.90500130207005,-97.90500130207005,dB,bcc,8.4861367722 +14,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,68.0,1.0,98.50080542975093,-98.50080542975093,dB,bcc,6.0727341663 +15,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,26.0,1.0,98.39934986582428,-98.39934986582428,dB,bcc,6.4836966135 +16,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,14.0,1.0,98.3092689362916,-98.3092689362916,dB,bcc,6.8485842334 +17,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,42.0,1.0,98.49224995053731,-98.49224995053731,dB,bcc,6.107389541900001 +18,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,42.0,1.0,98.49085724063654,-98.49085724063654,dB,bcc,6.1130309424 +19,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,60.0,1.0,98.49070514850305,-98.49070514850305,dB,bcc,6.1136470166 +20,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,54.0,1.0,98.49915689530336,-98.49915689530336,dB,bcc,6.0794118262 +21,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,12.0,1.0,97.9428324648246,-97.9428324648246,dB,bcc,8.3328954257 +22,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,24.0,1.0,98.55899486295408,-98.55899486295408,dB,bcc,5.8370282972000025 +23,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,30.0,1.0,98.42266310420824,-98.42266310420824,dB,bcc,6.3892625073 +24,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,16.0,1.0,98.30926998695871,-98.30926998695871,dB,bcc,6.8485799775 +25,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,48.0,1.0,98.49450641761507,-98.49450641761507,dB,bcc,6.0982493509000015 +26,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,20.0,1.0,98.6436454483025,-98.6436454483025,dB,bcc,5.494137179500001 +27,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,52.0,1.0,98.51747323058822,-98.51747323058822,dB,bcc,6.0052184978 +28,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,50.0,1.0,98.49462824044308,-98.49462824044308,dB,bcc,6.0977558875 +29,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,36.0,1.0,98.45828764422586,-98.45828764422586,dB,bcc,6.2449594491 +30,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,56.0,1.0,98.50134381603813,-98.50134381603813,dB,bcc,6.0705533440999995 +31,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,58.0,1.0,98.50581474901043,-98.50581474901043,dB,bcc,6.0524430948 +32,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,46.0,1.0,98.53946049308573,-98.53946049308573,dB,bcc,5.916155475 +33,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,34.0,1.0,98.48476926234669,-98.48476926234669,dB,bcc,6.1376912997 +34,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,56.0,1.0,98.5013546243883,-98.5013546243883,dB,bcc,6.070509563099999 +35,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,40.0,1.0,98.54537009562836,-98.54537009562836,dB,bcc,5.892217658 +36,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,32.0,1.0,98.49070029016431,-98.49070029016431,dB,bcc,6.1136666961 +37,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,36.0,1.0,98.45823301936069,-98.45823301936069,dB,bcc,6.2451807161 +38,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,46.0,1.0,98.53955904666964,-98.53955904666964,dB,bcc,5.9157562675 +39,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,54.0,1.0,98.49896142342271,-98.49896142342271,dB,bcc,6.0802036172000005 +40,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,18.0,1.0,98.39525273772136,-98.39525273772136,dB,bcc,6.5002927047000005 +41,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,24.0,1.0,98.55855003988441,-98.55855003988441,dB,bcc,5.8388301262 +42,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,20.0,1.0,98.64309632935638,-98.64309632935638,dB,bcc,5.4963614761000015 +43,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,28.0,1.0,98.50111183086409,-98.50111183086409,dB,bcc,6.071493038200001 +44,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,28.0,1.0,98.50110773657283,-98.50110773657283,dB,bcc,6.0715096228 +45,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,6.0,1.0,97.89367074960428,-97.89367074960428,dB,bcc,8.5320330384 +46,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,22.0,1.0,98.12909346945877,-98.12909346945877,dB,bcc,7.5784145937 +47,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,10.0,1.0,97.90501815288565,-97.90501815288565,dB,bcc,8.4860685152 +48,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,38.0,1.0,98.45871915076428,-98.45871915076428,dB,bcc,6.2432115609000025 +49,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,52.0,1.0,98.51700651088879,-98.51700651088879,dB,bcc,6.0071090227 +50,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,18.0,1.0,98.39509257691162,-98.39509257691162,dB,bcc,6.5009414624 +51,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,44.0,1.0,98.4895920527028,-98.4895920527028,dB,bcc,6.1181557942 +52,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,16.0,1.0,98.30875856772869,-98.30875856772869,dB,bcc,6.8506515652 +53,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,38.0,1.0,98.4574502731643,-98.4574502731643,dB,bcc,6.248351358300001 +54,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,8.0,1.0,96.25354571235347,-96.25354571235347,dB,bcc,15.175629238900001 +55,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,4.0,1.0,97.09897876767269,-97.09897876767269,dB,bcc,11.7510636073 +56,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,6.0,1.0,97.69536297907129,-97.69536297907129,dB,bcc,9.3353112769 +57,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,14.0,1.0,103.15572664067551,-103.15572664067551,dB,bcc,-12.782789753 +58,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,48.0,1.0,98.49449883811786,-98.49449883811786,dB,bcc,6.0982800529 +59,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,4.0,1.0,97.09897876767269,-97.09897876767269,dB,bcc,11.7510636073 +60,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,6.0,1.0,97.69536297907129,-97.69536297907129,dB,bcc,9.3353112769 +61,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,14.0,1.0,103.15572664067551,-103.15572664067551,dB,bcc,-12.782789753 +62,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,32.0,1.0,98.49061207404488,-98.49061207404488,dB,bcc,6.11402403 +63,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,405.066446131207,0.007087198174695121,62.0,1.0,98.50461179318764,-98.50461179318764,dB,bcc,6.0573158652 +0,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,30.0,2.0,0.06177884707090898,0.06177884707090898,v0,bcc,23.5512029598 +1,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,26.0,2.0,0.04131025750435915,0.04131025750435915,v0,bcc,23.546385336999997 +2,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,34.0,2.0,0.038386176800921185,0.038386176800921185,v0,bcc,23.545697106 +3,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,40.0,2.0,0.02039575764373301,0.02039575764373301,v0,bcc,23.5414627618 +4,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,50.0,2.0,0.02145445830835561,0.02145445830835561,v0,bcc,23.5417119446 +5,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,6.0,2.0,0.8672026205657093,0.8672026205657093,v0,bcc,23.7407728333 +6,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,66.0,2.0,0.00472531186882809,0.00472531186882809,v0,bcc,23.5377744619 +7,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,14.0,2.0,0.06683163490119595,-0.06683163490119595,v0,bcc,23.520932345 +8,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,4.0,2.0,2.5741163367396336,-2.5741163367396336,v0,bcc,22.9308012123 +9,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,44.0,2.0,0.029421807194107225,0.029421807194107225,v0,bcc,23.543587192600004 +10,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,22.0,2.0,0.017302008872992068,0.017302008872992068,v0,bcc,23.5407345966 +11,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,12.0,2.0,0.32448998963329523,0.32448998963329523,v0,bcc,23.6130363942 +12,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,8.0,2.0,1.0074065424860743,-1.0074065424860743,v0,bcc,23.299552405500002 +13,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,10.0,2.0,0.8123560673952976,-0.8123560673952976,v0,bcc,23.3454607771 +14,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,68.0,2.0,0.005843319583188192,0.005843319583188192,v0,bcc,23.53803760360001 +15,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,26.0,2.0,0.041296465404358725,0.041296465404358725,v0,bcc,23.546382090799998 +16,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,14.0,2.0,0.06687288586483152,-0.06687288586483152,v0,bcc,23.5209226359 +17,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,42.0,2.0,0.0315827053449233,0.0315827053449233,v0,bcc,23.544095795900002 +18,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,42.0,2.0,0.03149586720381654,0.03149586720381654,v0,bcc,23.5440753571 +19,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,60.0,2.0,0.0076405914093214565,0.0076405914093214565,v0,bcc,23.5384606214 +20,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,54.0,2.0,0.013625037645481269,0.013625037645481269,v0,bcc,23.539869160300004 +21,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,12.0,2.0,0.3244872160879366,0.3244872160879366,v0,bcc,23.613035741399997 +22,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,24.0,2.0,0.1059352043990254,0.1059352043990254,v0,bcc,23.5615958925 +23,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,30.0,2.0,0.06168988203520344,0.06168988203520344,v0,bcc,23.5511820204 +24,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,16.0,2.0,0.08359288699744796,-0.08359288699744796,v0,bcc,23.516987305700003 +25,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,48.0,2.0,0.02152201674043563,0.02152201674043563,v0,bcc,23.5417278456 +26,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,20.0,2.0,0.06821529027554532,0.06821529027554532,v0,bcc,23.552717883699998 +27,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,52.0,2.0,0.006357265437305636,0.006357265437305636,v0,bcc,23.5381585693 +28,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,50.0,2.0,0.02141633862982657,0.02141633862982657,v0,bcc,23.5417029725 +29,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,36.0,2.0,0.03364693091011075,0.03364693091011075,v0,bcc,23.544581645700003 +30,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,54.0,2.0,0.013585352749245437,0.013585352749245437,v0,bcc,23.5398598198 +31,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,56.0,2.0,0.014542606574401044,0.014542606574401044,v0,bcc,23.5400851254 +32,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,58.0,2.0,0.0023822502511359604,0.0023822502511359604,v0,bcc,23.537222983400003 +33,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,46.0,2.0,0.012960796054478764,0.012960796054478764,v0,bcc,23.53971282 +34,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,34.0,2.0,0.03836493887032601,0.03836493887032601,v0,bcc,23.5456921073 +35,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,56.0,2.0,0.014582797489682588,0.014582797489682588,v0,bcc,23.540094585 +36,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,32.0,2.0,0.04069795233433995,0.04069795233433995,v0,bcc,23.5462412208 +37,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,40.0,2.0,0.020385606671744574,0.020385606671744574,v0,bcc,23.541460372600003 +38,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,36.0,2.0,0.033678155813246916,0.033678155813246916,v0,bcc,23.544588995 +39,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,46.0,2.0,0.01300830024122198,0.01300830024122198,v0,bcc,23.5397240009 +40,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,20.0,2.0,0.0681863915306144,0.0681863915306144,v0,bcc,23.5527110819 +41,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,18.0,2.0,0.14110979713052052,0.14110979713052052,v0,bcc,23.569874817600002 +42,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,24.0,2.0,0.10589588786428793,0.10589588786428793,v0,bcc,23.5615866387 +43,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,28.0,2.0,0.05299813222142201,0.05299813222142201,v0,bcc,23.549136272600002 +44,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,28.0,2.0,0.05301295590353833,0.05301295590353833,v0,bcc,23.5491397616 +45,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,6.0,2.0,0.8672077899477776,0.8672077899477776,v0,bcc,23.74077405 +46,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,22.0,2.0,0.017269181363697348,0.017269181363697348,v0,bcc,23.540726870100002 +47,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,10.0,2.0,0.8123480722090077,-0.8123480722090077,v0,bcc,23.345462658899997 +48,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,38.0,2.0,0.04042801558953744,0.04042801558953744,v0,bcc,23.546177686700002 +49,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,52.0,2.0,0.0063444947225624005,0.0063444947225624005,v0,bcc,23.5381555635 +50,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,18.0,2.0,0.1410834709678351,0.1410834709678351,v0,bcc,23.5698686213 +51,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,44.0,2.0,0.029449504834153713,0.029449504834153713,v0,bcc,23.5435937117 +52,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,16.0,2.0,0.08359324048853492,-0.08359324048853492,v0,bcc,23.5169872225 +53,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,38.0,2.0,0.04041190582869896,0.04041190582869896,v0,bcc,23.546173895 +54,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,8.0,2.0,0.9915367897770012,-0.9915367897770012,v0,bcc,23.3032876156 +55,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,4.0,2.0,7.910393367417097,-7.910393367417097,v0,bcc,21.6748197092 +56,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,6.0,2.0,10.322964074409283,-10.322964074409283,v0,bcc,21.1069810896 +57,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,14.0,2.0,240.72171475920388,240.72171475920388,v0,bcc,80.1945193216 +58,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,48.0,2.0,0.021575308918615258,0.021575308918615258,v0,bcc,23.5417403888 +59,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,4.0,2.0,7.910393367417097,-7.910393367417097,v0,bcc,21.6748197092 +60,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,6.0,2.0,10.322964074409283,-10.322964074409283,v0,bcc,21.1069810896 +61,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,14.0,2.0,240.72171475920388,240.72171475920388,v0,bcc,80.1945193216 +62,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,32.0,2.0,0.04062429193257162,0.04062429193257162,v0,bcc,23.5462238836 +63,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,23.5366622812037,0.00024419830898985095,62.0,2.0,0.010662764610873279,0.010662764610873279,v0,bcc,23.5391719401 +0,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,38.0,1.0,0.08477274061788151,0.08477274061788151,B,fcc,41.6262292656 +1,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,62.0,1.0,0.06335896835259823,-0.06335896835259823,B,fcc,41.5646198488 +2,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,14.0,1.0,0.19611668949720765,0.19611668949720765,B,fcc,41.6725382956 +3,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,40.0,1.0,0.10089199454433867,0.10089199454433867,B,fcc,41.6329334199 +4,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,12.0,1.0,2.3044666744165845,-2.3044666744165845,B,fcc,40.6325213824 +5,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,52.0,1.0,0.03749060889256016,-0.03749060889256016,B,fcc,41.5753787508 +6,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,60.0,1.0,0.08332461572425738,-0.08332461572425738,B,fcc,41.5563159421 +7,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,26.0,1.0,0.14558035970603658,0.14558035970603658,B,fcc,41.6515197451 +8,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,54.0,1.0,0.1479922273628853,-0.1479922273628853,B,fcc,41.5294200542 +9,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,6.0,1.0,13.40153201616432,-13.40153201616432,B,fcc,36.0171441033 +10,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,10.0,1.0,3.633975984248052,-3.633975984248052,B,fcc,40.0795655448 +11,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,20.0,1.0,2.3327006179846173,2.3327006179846173,B,fcc,42.5611643075 +12,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,46.0,1.0,0.05074807921974192,-0.05074807921974192,B,fcc,41.5698648401 +13,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,58.0,1.0,0.004790483546050998,-0.004790483546050998,B,fcc,41.5889790506 +14,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,48.0,1.0,0.02840771044739814,-0.02840771044739814,B,fcc,41.5791564165 +15,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,22.0,1.0,0.7330417551183067,0.7330417551183067,B,fcc,41.8958506464 +16,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,14.0,1.0,0.19677315216307714,0.19677315216307714,B,fcc,41.6728113248 +17,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,50.0,1.0,0.1846146818927658,0.1846146818927658,B,fcc,41.667754498899995 +18,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,24.0,1.0,0.8170057688808183,0.8170057688808183,B,fcc,41.9307720954 +19,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,4.0,1.0,6.943883655340018,6.943883655340018,B,fcc,44.479000128500005 +20,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,34.0,1.0,0.4438793920370669,0.4438793920370669,B,fcc,41.775585210500005 +21,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,12.0,1.0,2.3026088601533177,-2.3026088601533177,B,fcc,40.6332940654 +22,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,38.0,1.0,0.08424362746595276,0.08424362746595276,B,fcc,41.6260092023 +23,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,56.0,1.0,0.2334496491642233,0.2334496491642233,B,fcc,41.6880654362 +24,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,30.0,1.0,0.6417470897912294,0.6417470897912294,B,fcc,41.8578803082 +25,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,66.0,1.0,0.04267121906923939,-0.04267121906923939,B,fcc,41.5732240847 +26,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,64.0,1.0,0.05996276083342349,-0.05996276083342349,B,fcc,41.566032364499996 +27,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,10.0,1.0,3.6309779929623187,-3.6309779929623187,B,fcc,40.0808124385 +28,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,48.0,1.0,0.028228393645249587,-0.028228393645249587,B,fcc,41.5792309961 +29,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,18.0,1.0,0.685606742376353,-0.685606742376353,B,fcc,41.305820954699996 +30,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,16.0,1.0,1.8646483684670665,-1.8646483684670665,B,fcc,40.815446088499996 +31,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,28.0,1.0,0.09228356493959873,0.09228356493959873,B,fcc,41.6293530904 +32,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,50.0,1.0,0.18257436335674307,0.18257436335674307,B,fcc,41.6669059106 +33,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,68.0,1.0,0.020962789878900986,0.020962789878900986,B,fcc,41.599690087199996 +34,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,22.0,1.0,0.7315233936137722,0.7315233936137722,B,fcc,41.8952191451 +35,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,52.0,1.0,0.038991405046384715,-0.038991405046384715,B,fcc,41.5747545551 +36,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,28.0,1.0,0.09223559587491403,0.09223559587491403,B,fcc,41.6293331396 +37,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,4.0,1.0,6.9434391134274005,6.9434391134274005,B,fcc,44.4788152392 +38,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,18.0,1.0,0.6855986771644026,-0.6855986771644026,B,fcc,41.3058243091 +39,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,6.0,1.0,13.403753008768211,-13.403753008768211,B,fcc,36.0162203709 +40,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,46.0,1.0,0.053328087001122994,-0.053328087001122994,B,fcc,41.5687917898 +41,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,58.0,1.0,0.00949716754817607,-0.00949716754817607,B,fcc,41.587021495 +42,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,34.0,1.0,0.4428732154912415,0.4428732154912415,B,fcc,41.7751667319 +43,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,44.0,1.0,0.07056729865797114,-0.07056729865797114,B,fcc,41.561621834200004 +44,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,8.0,1.0,3.588927784046334,3.588927784046334,B,fcc,43.083641389600004 +45,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,36.0,1.0,0.4773122095475318,-0.4773122095475318,B,fcc,41.3924526744 +46,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,42.0,1.0,0.0030260042298781422,0.0030260042298781422,B,fcc,41.592230003800005 +47,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,70.0,1.0,0.028411846708553495,0.028411846708553495,B,fcc,41.6027882223 +48,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,24.0,1.0,0.8170246693770623,0.8170246693770623,B,fcc,41.9307799563 +49,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,36.0,1.0,0.4764757126161178,-0.4764757126161178,B,fcc,41.3928005816 +50,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,56.0,1.0,0.2336440954518728,0.2336440954518728,B,fcc,41.6881463083 +51,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,54.0,1.0,0.14569790129518362,-0.14569790129518362,B,fcc,41.5303742867 +52,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,30.0,1.0,0.6398810287862362,0.6398810287862362,B,fcc,41.8571041953 +53,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,26.0,1.0,0.14410259739744508,0.14410259739744508,B,fcc,41.6509051294 +54,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,32.0,1.0,0.24247710769252964,0.24247710769252964,B,fcc,41.6918200439 +55,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,40.0,1.0,0.10200403637403027,0.10200403637403027,B,fcc,41.6333959289 +56,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,32.0,1.0,0.2402371871825873,0.2402371871825873,B,fcc,41.6908884392 +57,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,42.0,1.0,0.002745337066043967,0.002745337066043967,B,fcc,41.5921132716 +58,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,44.0,1.0,0.07074449336494505,-0.07074449336494505,B,fcc,41.5615481372 +59,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,16.0,1.0,1.8674933541898864,-1.8674933541898864,B,fcc,40.8142628313 +60,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,20.0,1.0,2.332593631063077,2.332593631063077,B,fcc,42.5611198106 +61,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,41.5909714592444,0.009147957602924141,8.0,1.0,3.5890247151796677,3.5890247151796677,B,fcc,43.0836817042 +0,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,40.0,1.0,0.006527635062875306,0.006527635062875306,E0,fcc,-0.7397314263 +1,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,38.0,1.0,0.0009298192385375736,0.0009298192385375736,E0,fcc,-0.7396900202000001 +2,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,62.0,1.0,0.002411719669196353,-0.002411719669196353,E0,fcc,-0.7396653034 +3,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,14.0,1.0,0.2188741399089574,0.2188741399089574,E0,fcc,-0.7413021176000001 +4,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,12.0,1.0,0.2948116779455692,-0.2948116779455692,E0,fcc,-0.7375024701999999 +5,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,52.0,1.0,0.003359652587662359,-0.003359652587662359,E0,fcc,-0.7396582917000001 +6,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,60.0,1.0,0.0010239811789541473,0.0010239811789541473,E0,fcc,-0.7396907167 +7,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,26.0,1.0,0.006692674334956067,-0.006692674334956067,E0,fcc,-0.7396336379 +8,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,54.0,1.0,0.0008752147765993392,0.0008752147765993392,E0,fcc,-0.7396896163000001 +9,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,6.0,1.0,11.739042354305713,-11.739042354305713,E0,fcc,-0.6528514250999999 +10,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,20.0,1.0,0.09004673459589885,0.09004673459589885,E0,fcc,-0.7403492030000001 +11,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,10.0,1.0,0.22604338535396135,0.22604338535396135,E0,fcc,-0.7413551473000001 +12,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,46.0,1.0,0.0009053314118421086,-0.0009053314118421086,E0,fcc,-0.7396764459 +13,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,58.0,1.0,0.0012953497635411007,-0.0012953497635411007,E0,fcc,-0.7396735609999999 +14,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,48.0,1.0,0.00028497118780689446,-0.00028497118780689446,E0,fcc,-0.7396810345999999 +15,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,22.0,1.0,0.024797791554519756,-0.024797791554519756,E0,fcc,-0.7394997174 +16,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,14.0,1.0,0.21887774956266653,0.21887774956266653,E0,fcc,-0.7413021443000001 +17,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,50.0,1.0,0.0031265301092734767,0.0031265301092734767,E0,fcc,-0.7397062689 +18,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,24.0,1.0,0.02804260422462392,0.02804260422462392,E0,fcc,-0.7398905689 +19,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,4.0,1.0,1.5847700063129533,-1.5847700063129533,E0,fcc,-0.7279608659000001 +20,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,34.0,1.0,0.008188156885616202,0.008188156885616202,E0,fcc,-0.7397437089000001 +21,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,12.0,1.0,0.2948059863192856,-0.2948059863192856,E0,fcc,-0.7375025123000001 +22,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,38.0,1.0,0.0009231812611056596,0.0009231812611056596,E0,fcc,-0.7396899711 +23,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,56.0,1.0,0.0003942926363344042,0.0003942926363344042,E0,fcc,-0.7396860590000001 +24,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,30.0,1.0,0.020001282666275016,0.020001282666275016,E0,fcc,-0.7398310886 +25,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,66.0,1.0,0.0003313559139348103,-0.0003313559139348103,E0,fcc,-0.7396806915 +26,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,64.0,1.0,1.3656680418554922e-05,1.3656680418554922e-05,E0,fcc,-0.7396832434999999 +27,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,10.0,1.0,0.2260449941509316,0.2260449941509316,E0,fcc,-0.7413551592000001 +28,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,48.0,1.0,0.00028122634104866385,-0.00028122634104866385,E0,fcc,-0.7396810623000001 +29,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,18.0,1.0,0.009835411902557871,-0.009835411902557871,E0,fcc,-0.7396103916 +30,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,16.0,1.0,0.1093955286205149,-0.1093955286205149,E0,fcc,-0.7388739622 +31,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,28.0,1.0,0.005900362105116267,-0.005900362105116267,E0,fcc,-0.7396394985 +32,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,50.0,1.0,0.003117080116973304,0.003117080116973304,E0,fcc,-0.739706199 +33,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,68.0,1.0,0.0014513760312244526,-0.0014513760312244526,E0,fcc,-0.7396724069 +34,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,22.0,1.0,0.024799643698921243,-0.024799643698921243,E0,fcc,-0.7394997037000001 +35,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,52.0,1.0,0.0033613695390598123,-0.0033613695390598123,E0,fcc,-0.739658279 +36,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,28.0,1.0,0.0059012678983544,-0.0059012678983544,E0,fcc,-0.7396394918000001 +37,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,4.0,1.0,1.58476155674903,-1.58476155674903,E0,fcc,-0.7279609284 +38,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,18.0,1.0,0.009831964480474568,-0.009831964480474568,E0,fcc,-0.7396104171 +39,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,6.0,1.0,11.739048154086394,-11.739048154086394,E0,fcc,-0.6528513821999999 +40,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,46.0,1.0,0.0009138080143721092,-0.0009138080143721092,E0,fcc,-0.7396763832000001 +41,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,58.0,1.0,0.0013069087669774564,-0.0013069087669774564,E0,fcc,-0.7396734755000001 +42,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,34.0,1.0,0.008183803670279757,0.008183803670279757,E0,fcc,-0.7397436767000001 +43,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,44.0,1.0,0.0017975015786208508,0.0017975015786208508,E0,fcc,-0.7396964383 +44,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,8.0,1.0,0.8731954326381177,0.8731954326381177,E0,fcc,-0.7461420219 +45,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,36.0,1.0,0.0038398582049068244,-0.0038398582049068244,E0,fcc,-0.7396547397000001 +46,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,42.0,1.0,0.0035774350282152616,-0.0035774350282152616,E0,fcc,-0.7396566808 +47,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,70.0,1.0,0.0007425228246431923,0.0007425228246431923,E0,fcc,-0.7396886348 +48,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,24.0,1.0,0.028042496070196682,0.028042496070196682,E0,fcc,-0.7398905681 +49,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,36.0,1.0,0.003835626663286023,-0.003835626663286023,E0,fcc,-0.7396547710000001 +50,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,56.0,1.0,0.0003956986437535237,0.0003956986437535237,E0,fcc,-0.7396860693999999 +51,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,54.0,1.0,0.0008830289333074832,0.0008830289333074832,E0,fcc,-0.7396896741 +52,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,30.0,1.0,0.01999579382954254,0.01999579382954254,E0,fcc,-0.739831048 +53,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,40.0,1.0,0.006521821762891108,0.006521821762891108,E0,fcc,-0.7397313833 +54,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,26.0,1.0,0.0066929041630989575,-0.0066929041630989575,E0,fcc,-0.7396336362 +55,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,32.0,1.0,0.0012095562712122715,-0.0012095562712122715,E0,fcc,-0.7396741956 +56,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,32.0,1.0,0.0012278208485975706,-0.0012278208485975706,E0,fcc,-0.7396740605000001 +57,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,42.0,1.0,0.0035736361042734274,-0.0035736361042734274,E0,fcc,-0.7396567089 +58,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,44.0,1.0,0.001797095999563705,0.001797095999563705,E0,fcc,-0.7396964353000001 +59,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,16.0,1.0,0.10940637110094578,-0.10940637110094578,E0,fcc,-0.738873882 +60,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,20.0,1.0,0.09004761335054517,0.09004761335054517,E0,fcc,-0.7403492095 +61,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-0.739683142483837,3.03557521225158e-06,8.0,1.0,0.8732007592432093,0.8732007592432093,E0,fcc,-0.7461420612999999 +0,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,38.0,1.0,2.3995495808685456,2.3995495808685456,dB,fcc,6.0171671108 +1,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,62.0,1.0,1.0152399496188973,1.0152399496188973,dB,fcc,5.935822784400001 +2,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,14.0,1.0,11.898172455301445,-11.898172455301445,dB,fcc,5.1770092864 +3,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,12.0,1.0,3.5754501657101416,3.5754501657101416,dB,fcc,6.0862649765 +4,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,40.0,1.0,2.388853937784464,2.388853937784464,dB,fcc,6.0165386171 +5,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,52.0,1.0,1.8874242808279065,-1.8874242808279065,dB,fcc,5.7652574273 +6,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,60.0,1.0,0.05335514221065351,0.05335514221065351,dB,fcc,5.8793008402 +7,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,26.0,1.0,3.0210954351428523,3.0210954351428523,dB,fcc,6.053690174500001 +8,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,54.0,1.0,1.6292795978100258,1.6292795978100258,dB,fcc,5.971904771 +9,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,6.0,1.0,4.259144085875391,-4.259144085875391,dB,fcc,5.6258912439 +10,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,10.0,1.0,2.160526473841226,2.160526473841226,dB,fcc,6.0031217172 +11,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,20.0,1.0,0.32538178982545546,0.32538178982545546,dB,fcc,5.8952855765 +12,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,46.0,1.0,3.4618372427555517,3.4618372427555517,dB,fcc,6.0795888929999995 +13,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,58.0,1.0,0.2249168489412587,0.2249168489412587,dB,fcc,5.8893820902 +14,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,48.0,1.0,1.32901632087084,1.32901632087084,dB,fcc,5.9542608036 +15,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,22.0,1.0,11.662512049622705,-11.662512049622705,dB,fcc,5.1908570821 +16,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,14.0,1.0,11.84632665643408,-11.84632665643408,dB,fcc,5.1800558314 +17,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,50.0,1.0,1.8066418422209487,1.8066418422209487,dB,fcc,5.9823268702 +18,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,24.0,1.0,4.728172800496927,-4.728172800496927,dB,fcc,5.5983303399 +19,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,4.0,1.0,8.777324130588166,-8.777324130588166,dB,fcc,5.3603955022 +20,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,34.0,1.0,1.818877184934049,1.818877184934049,dB,fcc,5.9830458392 +21,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,12.0,1.0,3.5452402002373105,3.5452402002373105,dB,fcc,6.0844897889 +22,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,38.0,1.0,2.453251117088378,2.453251117088378,dB,fcc,6.0203227020000005 +23,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,56.0,1.0,0.5537061769323324,0.5537061769323324,dB,fcc,5.9087022955999995 +24,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,30.0,1.0,0.3550383156753581,-0.3550383156753581,dB,fcc,5.8553029643 +25,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,66.0,1.0,1.448644435088571,1.448644435088571,dB,fcc,5.9612903497000005 +26,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,64.0,1.0,0.5199713907861311,0.5199713907861311,dB,fcc,5.9067199837 +27,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,10.0,1.0,2.126699876123271,2.126699876123271,dB,fcc,6.0011340102999995 +28,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,48.0,1.0,1.336105632644816,1.336105632644816,dB,fcc,5.954677383300001 +29,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,18.0,1.0,9.659203429011914,-9.659203429011914,dB,fcc,5.3085748142 +30,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,16.0,1.0,6.289485180311693,6.289485180311693,dB,fcc,6.2457461685 +31,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,28.0,1.0,3.771365581926121,3.771365581926121,dB,fcc,6.097777290800001 +32,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,50.0,1.0,1.8034208370150973,1.8034208370150973,dB,fcc,5.9821375986000005 +33,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,68.0,1.0,0.4257188973484705,0.4257188973484705,dB,fcc,5.9011815511000005 +34,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,22.0,1.0,11.634961199132984,-11.634961199132984,dB,fcc,5.1924760157 +35,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,52.0,1.0,1.8872329264523016,-1.8872329264523016,dB,fcc,5.7652686715999995 +36,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,28.0,1.0,3.773785809836484,3.773785809836484,dB,fcc,6.0979195074 +37,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,4.0,1.0,8.781071914685036,-8.781071914685036,dB,fcc,5.3601752762 +38,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,18.0,1.0,9.655253332713496,-9.655253332713496,dB,fcc,5.3088069284 +39,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,6.0,1.0,4.242833059865527,-4.242833059865527,dB,fcc,5.6268497068 +40,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,46.0,1.0,3.4631398524020804,3.4631398524020804,dB,fcc,6.0796654365 +41,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,58.0,1.0,0.26859246622458016,0.26859246622458016,dB,fcc,5.8919485418 +42,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,34.0,1.0,1.8566642513606275,1.8566642513606275,dB,fcc,5.9852662698 +43,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,44.0,1.0,0.9777616627813228,0.9777616627813228,dB,fcc,5.933620498200001 +44,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,8.0,1.0,91.07770317701056,91.07770317701056,dB,fcc,11.2280422704 +45,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,36.0,1.0,6.806621635433728,6.806621635433728,dB,fcc,6.2761339629999995 +46,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,42.0,1.0,1.0395401905635016,1.0395401905635016,dB,fcc,5.9372507067999996 +47,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,70.0,1.0,0.18043753238897944,0.18043753238897944,dB,fcc,5.8867684119 +48,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,24.0,1.0,4.727483975458126,-4.727483975458126,dB,fcc,5.5983708164 +49,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,36.0,1.0,6.849884512477307,6.849884512477307,dB,fcc,6.2786761613 +50,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,56.0,1.0,0.5531347668961876,0.5531347668961876,dB,fcc,5.9086687186 +51,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,54.0,1.0,1.6059901809981203,1.6059901809981203,dB,fcc,5.9705362463 +52,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,30.0,1.0,0.39482175878549736,-0.39482175878549736,dB,fcc,5.8529652233 +53,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,26.0,1.0,2.9818507208932346,2.9818507208932346,dB,fcc,6.0513840901 +54,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,32.0,1.0,1.5290013977486616,1.5290013977486616,dB,fcc,5.966012257899999 +55,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,40.0,1.0,2.3837387602984617,2.3837387602984617,dB,fcc,6.0162380408 +56,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,32.0,1.0,1.588203653686071,1.588203653686071,dB,fcc,5.969491080499999 +57,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,42.0,1.0,1.0551246849730096,1.0551246849730096,dB,fcc,5.9381664775 +58,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,44.0,1.0,0.9783031128041216,0.9783031128041216,dB,fcc,5.9336523147000015 +59,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,16.0,1.0,6.268304534905447,6.268304534905447,dB,fcc,6.2445015587 +60,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,20.0,1.0,0.32896409186043896,0.32896409186043896,dB,fcc,5.8954960785 +61,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,5.87616560368562,0.0100716242420079,8.0,1.0,91.08285730506664,91.08285730506664,dB,fcc,11.2283451355 +0,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,38.0,1.0,0.011161331388931705,0.011161331388931705,v0,fcc,22.958493628200003 +1,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,62.0,1.0,0.004933014029195795,-0.004933014029195795,v0,fcc,22.9547990213 +2,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,40.0,1.0,0.008227704998097295,-0.008227704998097295,v0,fcc,22.9540426943 +3,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,14.0,1.0,0.0683038635224148,0.0683038635224148,v0,fcc,22.9716112287 +4,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,12.0,1.0,0.5485316085179401,0.5485316085179401,v0,fcc,23.0818519806 +5,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,52.0,1.0,0.0037605961828936687,0.0037605961828936687,v0,fcc,22.956794720500003 +6,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,60.0,1.0,0.0025509423698012322,0.0025509423698012322,v0,fcc,22.9565170332 +7,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,26.0,1.0,0.0010091495616405878,0.0010091495616405878,v0,fcc,22.956163100300003 +8,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,54.0,1.0,0.0019555210933595198,0.0019555210933595198,v0,fcc,22.956380348699998 +9,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,6.0,1.0,4.9955629469792555,4.9955629469792555,v0,fcc,24.1027094458 +10,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,20.0,1.0,0.033648074958232535,-0.033648074958232535,v0,fcc,22.9482072116 +11,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,10.0,1.0,0.6658864493340725,0.6658864493340725,v0,fcc,23.108791877399998 +12,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,46.0,1.0,0.015816250923615913,-0.015816250923615913,v0,fcc,22.952300672899998 +13,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,58.0,1.0,0.0011749751135110215,0.0011749751135110215,v0,fcc,22.9562011671 +14,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,48.0,1.0,6.487073522009152e-05,6.487073522009152e-05,v0,fcc,22.9559463323 +15,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,22.0,1.0,0.14597656979497428,0.14597656979497428,v0,fcc,22.9894417219 +16,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,14.0,1.0,0.06823385634349023,0.06823385634349023,v0,fcc,22.9715951579 +17,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,50.0,1.0,0.0077888057956895015,-0.0077888057956895015,v0,fcc,22.954143447699998 +18,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,24.0,1.0,0.03613659677875202,0.03613659677875202,v0,fcc,22.964226933000003 +19,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,4.0,1.0,1.367706032724759,1.367706032724759,v0,fcc,23.2699010998 +20,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,34.0,1.0,0.003957015570674615,0.003957015570674615,v0,fcc,22.956839810399998 +21,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,12.0,1.0,0.5485363754776221,0.5485363754776221,v0,fcc,23.081853074899996 +22,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,38.0,1.0,0.011064939743652618,0.011064939743652618,v0,fcc,22.958471500599998 +23,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,56.0,1.0,0.010421563266504844,-0.010421563266504844,v0,fcc,22.9535390737 +24,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,30.0,1.0,0.011061517695623023,-0.011061517695623023,v0,fcc,22.9533921662 +25,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,66.0,1.0,0.005672548821935903,-0.005672548821935903,v0,fcc,22.9546292542 +26,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,64.0,1.0,0.0007107025124277481,0.0007107025124277481,v0,fcc,22.956094589 +27,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,10.0,1.0,0.6659227493205131,0.6659227493205131,v0,fcc,23.1088002104 +28,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,48.0,1.0,5.466683645180826e-05,5.466683645180826e-05,v0,fcc,22.955943989899996 +29,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,18.0,1.0,0.1828522610379861,0.1828522610379861,v0,fcc,22.9979068803 +30,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,16.0,1.0,0.2871782534811619,0.2871782534811619,v0,fcc,23.0218558836 +31,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,28.0,1.0,0.02633922869626784,0.02633922869626784,v0,fcc,22.961977855900003 +32,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,50.0,1.0,0.0077481200146485565,-0.0077481200146485565,v0,fcc,22.9541527875 +33,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,68.0,1.0,0.0014025208227101467,-0.0014025208227101467,v0,fcc,22.955609478899998 +34,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,22.0,1.0,0.14592198869452222,0.14592198869452222,v0,fcc,22.9894291923 +35,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,52.0,1.0,0.003796102039038653,0.003796102039038653,v0,fcc,22.956802871199997 +36,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,28.0,1.0,0.02634087837882837,0.02634087837882837,v0,fcc,22.9619782346 +37,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,4.0,1.0,1.3677745831995782,1.3677745831995782,v0,fcc,23.2699168362 +38,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,18.0,1.0,0.18285826863563992,0.18285826863563992,v0,fcc,22.9979082594 +39,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,6.0,1.0,4.995574912514222,4.995574912514222,v0,fcc,24.102712192600002 +40,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,46.0,1.0,0.015767558932912634,-0.015767558932912634,v0,fcc,22.9523118506 +41,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,58.0,1.0,0.0011457913706626115,0.0011457913706626115,v0,fcc,22.9561944677 +42,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,34.0,1.0,0.0038945511046382508,0.0038945511046382508,v0,fcc,22.9568254711 +43,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,44.0,1.0,0.006278343726660715,0.006278343726660715,v0,fcc,22.957372692899998 +44,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,8.0,1.0,1.2295091869767882,-1.2295091869767882,v0,fcc,22.673686154600002 +45,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,36.0,1.0,0.027108230979863646,-0.027108230979863646,v0,fcc,22.949708493699998 +46,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,42.0,1.0,0.0003045408184759833,0.0003045408184759833,v0,fcc,22.956001350799998 +47,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,70.0,1.0,0.0002014236783133217,0.0002014236783133217,v0,fcc,22.9559776793 +48,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,24.0,1.0,0.03614403799280205,0.03614403799280205,v0,fcc,22.9642286412 +49,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,36.0,1.0,0.02719448494018827,-0.02719448494018827,v0,fcc,22.9496886933 +50,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,56.0,1.0,0.010387474908877335,-0.010387474908877335,v0,fcc,22.95354689900001 +51,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,54.0,1.0,0.001988304341655055,0.001988304341655055,v0,fcc,22.9563878744 +52,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,30.0,1.0,0.010940635212267793,-0.010940635212267793,v0,fcc,22.953419915900003 +53,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,26.0,1.0,0.0010865604915585212,0.0010865604915585212,v0,fcc,22.956180870700003 +54,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,40.0,1.0,0.008234695783923097,-0.008234695783923097,v0,fcc,22.9540410895 +55,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,32.0,1.0,0.020316349147344374,0.020316349147344374,v0,fcc,22.9605952478 +56,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,32.0,1.0,0.020235847512952442,0.020235847512952442,v0,fcc,22.9605767679 +57,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,42.0,1.0,0.00030166574455675474,0.00030166574455675474,v0,fcc,22.9560006908 +58,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,44.0,1.0,0.006255873717052049,0.006255873717052049,v0,fcc,22.957367534699998 +59,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,16.0,1.0,0.2872698014980681,0.2872698014980681,v0,fcc,23.021876899299997 +60,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,20.0,1.0,0.0336029580784077,-0.0336029580784077,v0,fcc,22.9482175686 +61,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,22.9559314406185,0.000248259030911151,8.0,1.0,1.2294944513516788,-1.2294944513516788,v0,fcc,22.6736895373 +0,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,30.0,1.0,0.8484208269945066,-0.8484208269945066,B,hcp,43.327658685 +1,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,8.0,1.0,2.5056901376158107,-2.5056901376158107,B,hcp,42.6034584288 +2,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,20.0,1.0,0.21055851542486806,-0.21055851542486806,B,hcp,43.6063943416 +3,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,10.0,1.0,1.7853634455970115,1.7853634455970115,B,hcp,44.478580404700004 +4,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,34.0,1.0,0.34871620384539426,-0.34871620384539426,B,hcp,43.5460216353 +5,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,30.0,1.0,0.6661243580488948,-0.6661243580488948,B,hcp,43.40731933439999 +6,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,34.0,1.0,0.3479092993381025,-0.3479092993381025,B,hcp,43.5463742397 +7,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,32.0,1.0,0.7284273903129015,-0.7284273903129015,B,hcp,43.380093903 +8,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,32.0,1.0,0.7126386188660089,-0.7126386188660089,B,hcp,43.3869933443 +9,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,4.0,1.0,11.931223576340257,11.931223576340257,B,hcp,48.9121594609 +10,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,46.0,1.0,0.2457248318632085,-0.2457248318632085,B,hcp,43.59102722220001 +11,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,8.0,1.0,2.508049200146154,-2.508049200146154,B,hcp,42.602427556100004 +12,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,50.0,1.0,0.1715712750925726,-0.1715712750925726,B,hcp,43.6234311438 +13,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,26.0,1.0,1.0851209039673224,-1.0851209039673224,B,hcp,43.2242245266 +14,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,48.0,1.0,0.13990553035261524,-0.13990553035261524,B,hcp,43.6372685692 +15,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,28.0,1.0,0.9975984130382716,-0.9975984130382716,B,hcp,43.2624704592 +16,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,36.0,1.0,0.7127799370672406,-0.7127799370672406,B,hcp,43.38693159050001 +17,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,18.0,1.0,0.9508918722184708,0.9508918722184708,B,hcp,44.113929636499996 +18,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,12.0,1.0,1.7081661374620805,1.7081661374620805,B,hcp,44.444846412299995 +19,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,10.0,1.0,1.7853634455970115,1.7853634455970115,B,hcp,44.478580404700004 +20,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,26.0,1.0,1.0704181174652116,-1.0704181174652116,B,hcp,43.230649409799994 +21,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,6.0,1.0,3.5305023419536887,-3.5305023419536887,B,hcp,42.1556318407 +22,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,34.0,1.0,0.34871620384539426,-0.34871620384539426,B,hcp,43.5460216353 +23,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,12.0,1.0,1.7181460946128133,1.7181460946128133,B,hcp,44.44920749439999 +24,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,16.0,1.0,0.34054577726907265,-0.34054577726907265,B,hcp,43.549591981400006 +25,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,30.0,1.0,0.6661243580488948,-0.6661243580488948,B,hcp,43.40731933439999 +26,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,16.0,1.0,0.33219818907805904,-0.33219818907805904,B,hcp,43.5532397443 +27,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,34.0,1.0,0.3479092993381025,-0.3479092993381025,B,hcp,43.5463742397 +28,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,28.0,1.0,0.9687427184556892,-0.9687427184556892,B,hcp,43.2750799375 +29,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,32.0,1.0,0.7284273903129015,-0.7284273903129015,B,hcp,43.380093903 +30,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,10.0,1.0,1.7279627780699278,1.7279627780699278,B,hcp,44.453497228500005 +31,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,44.0,1.0,0.5833850309387323,-0.5833850309387323,B,hcp,43.4434751007 +32,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,18.0,1.0,0.9514960803118236,0.9514960803118236,B,hcp,44.1141936658 +33,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,32.0,1.0,0.7126386188660089,-0.7126386188660089,B,hcp,43.3869933443 +34,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,14.0,1.0,1.1769469508216883,-1.1769469508216883,B,hcp,43.1840980087 +35,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,14.0,1.0,1.1731174591093139,-1.1731174591093139,B,hcp,43.1857714355 +36,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,46.0,1.0,0.2457248318632085,-0.2457248318632085,B,hcp,43.59102722220001 +37,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,24.0,1.0,1.51106591172597,-1.51106591172597,B,hcp,43.0380933518 +38,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,4.0,1.0,11.931410149282446,11.931410149282446,B,hcp,48.9122409903 +39,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,38.0,1.0,0.6754968648826537,-0.6754968648826537,B,hcp,43.40322369840001 +40,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,6.0,1.0,3.5344266911327056,-3.5344266911327056,B,hcp,42.1539169627 +41,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,22.0,1.0,2.1049945639869097,-2.1049945639869097,B,hcp,42.7785560036 +42,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,20.0,1.0,0.5768383929174415,-0.5768383929174415,B,hcp,43.4463358771 +43,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,46.0,1.0,0.40138686761738696,-0.40138686761738696,B,hcp,43.5230053953 +44,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,50.0,1.0,0.1715712750925726,-0.1715712750925726,B,hcp,43.6234311438 +45,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,20.0,1.0,0.21055851542486806,-0.21055851542486806,B,hcp,43.6063943416 +46,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,48.0,1.0,0.13990553035261524,-0.13990553035261524,B,hcp,43.6372685692 +47,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,24.0,1.0,1.5207488818360173,-1.5207488818360173,B,hcp,43.0338620483 +48,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,43.6984050545472,0.0205291460391793,22.0,1.0,2.1208299719185444,-2.1208299719185444,B,hcp,42.7716361829 +0,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,30.0,1.0,0.0009346664319928184,0.0009346664319928184,E0,hcp,-1.4917784873 +1,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,8.0,1.0,0.7297712577578684,-0.7297712577578684,E0,hcp,-1.4808780754 +2,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,20.0,1.0,0.02413676634299422,0.02413676634299422,E0,hcp,-1.492124608 +3,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,10.0,1.0,0.7374527410937679,0.7374527410937679,E0,hcp,-1.5027656028 +4,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,34.0,1.0,0.009328122388587769,0.009328122388587769,E0,hcp,-1.4919036979 +5,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,30.0,1.0,0.0018476322249011887,0.0018476322249011887,E0,hcp,-1.4917921066 +6,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,34.0,1.0,0.009236070328147005,0.009236070328147005,E0,hcp,-1.4919023247 +7,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,32.0,1.0,0.011976432758475864,-0.011976432758475864,E0,hcp,-1.4915858841 +8,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,32.0,1.0,0.011470850290450169,-0.011470850290450169,E0,hcp,-1.4915934262 +9,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,4.0,1.0,8.370554267524303,8.370554267524303,E0,hcp,-1.616633505 +10,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,46.0,1.0,0.001312088937586466,-0.001312088937586466,E0,hcp,-1.491744971 +11,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,8.0,1.0,0.7297713784203222,-0.7297713784203222,E0,hcp,-1.4808780736000002 +12,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,50.0,1.0,0.00015418502666766798,-0.00015418502666766798,E0,hcp,-1.4917622441999998 +13,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,26.0,1.0,0.008591350621082114,0.008591350621082114,E0,hcp,-1.4918927069999999 +14,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,28.0,1.0,0.013114591253040271,0.013114591253040271,E0,hcp,-1.4919601831 +15,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,48.0,1.0,0.00236803606676315,0.00236803606676315,E0,hcp,-1.4917998698 +16,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,36.0,1.0,0.004105877343372173,0.004105877343372173,E0,hcp,-1.4918257943000002 +17,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,12.0,1.0,0.2625795228520361,0.2625795228520361,E0,hcp,-1.4956816125 +18,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,18.0,1.0,0.09970257894553723,0.09970257894553723,E0,hcp,-1.4932518719999999 +19,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,10.0,1.0,0.7374527410937679,0.7374527410937679,E0,hcp,-1.5027656028 +20,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,6.0,1.0,1.8836267818101506,-1.8836267818101506,E0,hcp,-1.4636652678 +21,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,26.0,1.0,0.008633776887505435,0.008633776887505435,E0,hcp,-1.4918933399 +22,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,34.0,1.0,0.009328122388587769,0.009328122388587769,E0,hcp,-1.4919036979 +23,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,12.0,1.0,0.26432526081716634,0.26432526081716634,E0,hcp,-1.4957076548 +24,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,16.0,1.0,0.07630240488060032,0.07630240488060032,E0,hcp,-1.4929027965 +25,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,30.0,1.0,0.0018476322249011887,0.0018476322249011887,E0,hcp,-1.4917921066 +26,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,16.0,1.0,0.07635068998045946,0.07635068998045946,E0,hcp,-1.4929035168 +27,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,34.0,1.0,0.009236070328147005,0.009236070328147005,E0,hcp,-1.4919023247 +28,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,28.0,1.0,0.013173172883986823,0.013173172883986823,E0,hcp,-1.491961057 +29,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,32.0,1.0,0.011976432758475864,-0.011976432758475864,E0,hcp,-1.4915858841 +30,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,10.0,1.0,0.7364925024250792,0.7364925024250792,E0,hcp,-1.5027512783 +31,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,44.0,1.0,0.00421337119194201,-0.00421337119194201,E0,hcp,-1.4917016907 +32,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,18.0,1.0,0.09970475757352028,0.09970475757352028,E0,hcp,-1.4932519045 +33,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,32.0,1.0,0.011470850290450169,-0.011470850290450169,E0,hcp,-1.4915934262 +34,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,14.0,1.0,0.2140170906868173,-0.2140170906868173,E0,hcp,-1.4885719132 +35,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,14.0,1.0,0.21398436434257925,-0.21398436434257925,E0,hcp,-1.4885724014 +36,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,46.0,1.0,0.001312088937586466,-0.001312088937586466,E0,hcp,-1.491744971 +37,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,24.0,1.0,0.008886283224002393,0.008886283224002393,E0,hcp,-1.4918971067 +38,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,4.0,1.0,8.370554562477027,8.370554562477027,E0,hcp,-1.6166335094000002 +39,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,38.0,1.0,0.007432672802527344,-0.007432672802527344,E0,hcp,-1.4916536663 +40,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,22.0,1.0,0.010234871055615932,-0.010234871055615932,E0,hcp,-1.4916118641 +41,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,6.0,1.0,1.8836895799242108,-1.8836895799242108,E0,hcp,-1.463664331 +42,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,46.0,1.0,0.0013937305079424005,-0.0013937305079424005,E0,hcp,-1.4917437531 +43,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,20.0,1.0,0.023024097452725597,0.023024097452725597,E0,hcp,-1.4921080096000001 +44,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,50.0,1.0,0.00015418502666766798,-0.00015418502666766798,E0,hcp,-1.4917622441999998 +45,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,20.0,1.0,0.02413676634299422,0.02413676634299422,E0,hcp,-1.492124608 +46,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,48.0,1.0,0.00236803606676315,0.00236803606676315,E0,hcp,-1.4917998698 +47,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,24.0,1.0,0.008878507197920063,0.008878507197920063,E0,hcp,-1.4918969907 +48,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,-1.4917645442775602,1.5075941920712399e-05,22.0,1.0,0.010380792207072527,-0.010380792207072527,E0,hcp,-1.4916096873 +0,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,30.0,1.0,2.121578065867007,2.121578065867007,dB,hcp,6.982800704 +1,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,8.0,1.0,26.1039339149112,26.1039339149112,dB,hcp,8.6226501313 +2,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,20.0,1.0,7.832722803505058,7.832722803505058,dB,hcp,7.3733135246 +3,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,10.0,1.0,7.5902058494947715,-7.5902058494947715,dB,hcp,6.3187348636000005 +4,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,34.0,1.0,0.9715610138515364,0.9715610138515364,dB,hcp,6.9041656101 +5,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,30.0,1.0,3.1315461558748834,3.1315461558748834,dB,hcp,7.0518596239999995 +6,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,34.0,1.0,0.636249844811413,0.636249844811413,dB,hcp,6.881237928099999 +7,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,32.0,1.0,0.4867516324029901,0.4867516324029901,dB,hcp,6.8710156397 +8,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,32.0,1.0,0.8756153956957471,-0.8756153956957471,dB,hcp,6.7778606216999995 +9,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,4.0,1.0,41.36607854607685,41.36607854607685,dB,hcp,9.666234810399999 +10,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,46.0,1.0,0.0659007820551213,0.0659007820551213,dB,hcp,6.8422389828 +11,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,8.0,1.0,25.77928206255636,25.77928206255636,dB,hcp,8.6004513049 +12,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,50.0,1.0,0.5528283524252808,0.5528283524252808,dB,hcp,6.8755337892999995 +13,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,26.0,1.0,5.157474652469622,5.157474652469622,dB,hcp,7.1903872026 +14,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,48.0,1.0,0.26400309419090096,0.26400309419090096,dB,hcp,6.8557846897 +15,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,28.0,1.0,5.494917902462766,5.494917902462766,dB,hcp,7.213460670599999 +16,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,36.0,1.0,0.7522944733243265,0.7522944733243265,dB,hcp,6.8891727498 +17,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,18.0,1.0,7.628182497829659,7.628182497829659,dB,hcp,7.3593276049 +18,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,12.0,1.0,0.3069182615224715,0.3069182615224715,dB,hcp,6.8587191141999995 +19,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,10.0,1.0,7.5902058494947715,-7.5902058494947715,dB,hcp,6.3187348636000005 +20,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,26.0,1.0,5.684446795430036,5.684446795430036,dB,hcp,7.22642015 +21,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,6.0,1.0,16.70856723509117,16.70856723509117,dB,hcp,7.9802200562 +22,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,34.0,1.0,0.9715610138515364,0.9715610138515364,dB,hcp,6.9041656101 +23,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,12.0,1.0,0.1675071673706527,0.1675071673706527,dB,hcp,6.849186556 +24,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,16.0,1.0,6.9311278913921415,6.9311278913921415,dB,hcp,7.311664873 +25,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,30.0,1.0,3.1315461558748834,3.1315461558748834,dB,hcp,7.0518596239999995 +26,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,16.0,1.0,7.391287650901973,7.391287650901973,dB,hcp,7.3431293681 +27,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,34.0,1.0,0.636249844811413,0.636249844811413,dB,hcp,6.881237928099999 +28,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,28.0,1.0,5.889357786835718,5.889357786835718,dB,hcp,7.2404314162 +29,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,32.0,1.0,0.4867516324029901,0.4867516324029901,dB,hcp,6.8710156397 +30,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,10.0,1.0,8.301044299478582,-8.301044299478582,dB,hcp,6.2701296292999995 +31,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,44.0,1.0,1.66083430723352,1.66083430723352,dB,hcp,6.9512962766 +32,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,18.0,1.0,7.618382692639973,7.618382692639973,dB,hcp,7.3586575203999995 +33,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,32.0,1.0,0.8756153956957471,-0.8756153956957471,dB,hcp,6.7778606216999995 +34,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,14.0,1.0,2.0749151700306707,-2.0749151700306707,dB,hcp,6.695855706900001 +35,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,14.0,1.0,2.1584920604151447,-2.1584920604151447,dB,hcp,6.6901409424 +36,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,46.0,1.0,0.0659007820551213,0.0659007820551213,dB,hcp,6.8422389828 +37,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,24.0,1.0,8.71543328819441,8.71543328819441,dB,hcp,7.433670909500001 +38,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,4.0,1.0,41.37038806073454,41.37038806073454,dB,hcp,9.6665294835 +39,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,38.0,1.0,2.261083625540216,2.261083625540216,dB,hcp,6.9923397215000005 +40,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,6.0,1.0,17.178185701352557,17.178185701352557,dB,hcp,8.0123313124 +41,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,22.0,1.0,10.811184810862262,10.811184810862262,dB,hcp,7.5769728001 +42,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,20.0,1.0,9.301503653924652,9.301503653924652,dB,hcp,7.4737448355 +43,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,50.0,1.0,0.5528283524252808,0.5528283524252808,dB,hcp,6.8755337892999995 +44,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,46.0,1.0,0.5378153344540764,-0.5378153344540764,dB,hcp,6.8009584875 +45,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,20.0,1.0,7.832722803505058,7.832722803505058,dB,hcp,7.3733135246 +46,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,48.0,1.0,0.26400309419090096,0.26400309419090096,dB,hcp,6.8557846897 +47,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,24.0,1.0,8.540566787280673,8.540566787280673,dB,hcp,7.4217140053 +48,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,6.8377328633682,0.0110853734863317,22.0,1.0,10.741379827319088,10.741379827319088,dB,hcp,7.5721997218 +0,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,30.0,1.0,0.10809033776507984,-0.10809033776507984,v0,hcp,45.9943506676 +1,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,8.0,1.0,2.311292910930689,-2.311292910930689,v0,hcp,44.9799054329 +2,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,20.0,1.0,0.09032260734568733,-0.09032260734568733,v0,hcp,46.00253166270001 +3,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,10.0,1.0,0.9244685383163896,-0.9244685383163896,v0,hcp,45.61845651 +4,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,34.0,1.0,0.057815753422782036,-0.057815753422782036,v0,hcp,46.0174991575 +5,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,30.0,1.0,0.07145356431362619,-0.07145356431362619,v0,hcp,46.0112197475 +6,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,34.0,1.0,0.057458546030571336,-0.057458546030571336,v0,hcp,46.0176636305 +7,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,32.0,1.0,0.03205049518221592,-0.03205049518221592,v0,hcp,46.02936254390001 +8,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,32.0,1.0,0.03628375363894104,-0.03628375363894104,v0,hcp,46.02741337729999 +9,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,4.0,1.0,1.928122728862024,-1.928122728862024,v0,hcp,45.156332771 +10,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,46.0,1.0,0.03567271622407865,-0.03567271622407865,v0,hcp,46.0276947241 +11,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,8.0,1.0,2.3106257584243806,-2.3106257584243806,v0,hcp,44.9802126174 +12,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,50.0,1.0,0.011671344667758212,-0.011671344667758212,v0,hcp,46.0387459444 +13,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,26.0,1.0,0.1146569567074401,-0.1146569567074401,v0,hcp,45.991327125699996 +14,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,48.0,1.0,0.020362608845724644,-0.020362608845724644,v0,hcp,46.0347441283 +15,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,28.0,1.0,0.08117552079476907,-0.08117552079476907,v0,hcp,46.0067433582 +16,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,36.0,1.0,0.058454540743622864,-0.058454540743622864,v0,hcp,46.017205033500005 +17,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,12.0,1.0,0.0820582442182319,0.0820582442182319,v0,hcp,46.0819029087 +18,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,18.0,1.0,0.20893503017839174,-0.20893503017839174,v0,hcp,45.94791761649999 +19,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,10.0,1.0,0.9244685383163896,-0.9244685383163896,v0,hcp,45.61845651 +20,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,26.0,1.0,0.11129406345863853,-0.11129406345863853,v0,hcp,45.9928755403 +21,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,6.0,1.0,0.9531762474804756,0.9531762474804756,v0,hcp,46.4830015267 +22,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,34.0,1.0,0.057815753422782036,-0.057815753422782036,v0,hcp,46.0174991575 +23,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,12.0,1.0,0.08908496403860243,0.08908496403860243,v0,hcp,46.0851383 +24,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,16.0,1.0,0.6391690389446851,-0.6391690389446851,v0,hcp,45.7498201536 +25,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,30.0,1.0,0.07145356431362619,-0.07145356431362619,v0,hcp,46.0112197475 +26,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,16.0,1.0,0.6402064558850237,-0.6402064558850237,v0,hcp,45.7493424841 +27,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,34.0,1.0,0.057458546030571336,-0.057458546030571336,v0,hcp,46.0176636305 +28,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,28.0,1.0,0.07585219676410354,-0.07585219676410354,v0,hcp,46.0091944359 +29,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,32.0,1.0,0.03205049518221592,-0.03205049518221592,v0,hcp,46.02936254390001 +30,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,10.0,1.0,0.942902798795604,-0.942902798795604,v0,hcp,45.609968617 +31,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,44.0,1.0,0.05752977662429964,-0.05752977662429964,v0,hcp,46.01763083300001 +32,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,18.0,1.0,0.2089350151927444,-0.2089350151927444,v0,hcp,45.9479176234 +33,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,32.0,1.0,0.03628375363894104,-0.03628375363894104,v0,hcp,46.02741337729999 +34,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,14.0,1.0,0.6185623575311467,-0.6185623575311467,v0,hcp,45.7593083187 +35,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,14.0,1.0,0.6181360885517986,-0.6181360885517986,v0,hcp,45.7595045905 +36,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,46.0,1.0,0.03567271622407865,-0.03567271622407865,v0,hcp,46.0276947241 +37,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,24.0,1.0,0.20759358462315905,-0.20759358462315905,v0,hcp,45.9485352733 +38,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,4.0,1.0,1.9281263386606264,-1.9281263386606264,v0,hcp,45.156331108900005 +39,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,38.0,1.0,0.07218447349516406,-0.07218447349516406,v0,hcp,46.0108832068 +40,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,22.0,1.0,0.2151576649153577,-0.2151576649153577,v0,hcp,45.9450524591 +41,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,6.0,1.0,0.951793009618143,0.951793009618143,v0,hcp,46.482364626999995 +42,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,46.0,1.0,0.07230853081261349,-0.07230853081261349,v0,hcp,46.010826085699996 +43,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,20.0,1.0,0.14115347270822676,-0.14115347270822676,v0,hcp,45.9791270381 +44,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,50.0,1.0,0.011671344667758212,-0.011671344667758212,v0,hcp,46.0387459444 +45,TetraBloechl,allKp_without_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,20.0,1.0,0.09032260734568733,-0.09032260734568733,v0,hcp,46.00253166270001 +46,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,48.0,1.0,0.020362608845724644,-0.020362608845724644,v0,hcp,46.0347441283 +47,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,24.0,1.0,0.2068418725681669,-0.2068418725681669,v0,hcp,45.9488813925 +48,TetraBloechl,allKp_with_spin,VASP,Cd,PBE,46.0441199123342,0.00313194240324945,22.0,1.0,0.2152732885826124,-0.2152732885826124,v0,hcp,45.9449992212 +0,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,8.214391486481281,0.0311850545258783,58.0,1.0,0.4833091184735706,-0.4833091184735706,B,bcc,8.1746905834 +1,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,8.214391486481281,0.0311850545258783,48.0,1.0,0.3970552410655908,0.3970552410655908,B,bcc,8.2470071584 +2,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,8.214391486481281,0.0311850545258783,58.0,1.0,0.4792023042249956,-0.4792023042249956,B,bcc,8.1750279332 +3,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,8.214391486481281,0.0311850545258783,68.0,1.0,0.14168023158422918,-0.14168023158422918,B,bcc,8.2027533176 +4,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,8.214391486481281,0.0311850545258783,60.0,1.0,0.8753121985609031,0.8753121985609031,B,bcc,8.2862930572 +5,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,8.214391486481281,0.0311850545258783,56.0,1.0,0.2825310154681151,-0.2825310154681151,B,bcc,8.191183282799999 +6,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,8.214391486481281,0.0311850545258783,58.0,1.0,0.4833091184735706,-0.4833091184735706,B,bcc,8.1746905834 +7,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,8.214391486481281,0.0311850545258783,48.0,1.0,0.3970552410655908,0.3970552410655908,B,bcc,8.2470071584 +8,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,8.214391486481281,0.0311850545258783,58.0,1.0,0.4792023042249956,-0.4792023042249956,B,bcc,8.1750279332 +9,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,8.214391486481281,0.0311850545258783,68.0,1.0,0.14168023158422918,-0.14168023158422918,B,bcc,8.2027533176 +10,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,8.214391486481281,0.0311850545258783,60.0,1.0,0.8753121985609031,0.8753121985609031,B,bcc,8.2862930572 +11,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,8.214391486481281,0.0311850545258783,56.0,1.0,0.2825310154681151,-0.2825310154681151,B,bcc,8.191183282799999 +0,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.180793267230374,2.03295697320801e-06,58.0,1.0,0.002505552167626389,0.002505552167626389,E0,bcc,-0.1807977971 +1,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,-0.180793267230374,2.03295697320801e-06,48.0,1.0,0.009251212659758978,0.009251212659758978,E0,bcc,-0.1808099928 +2,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,-0.180793267230374,2.03295697320801e-06,58.0,1.0,0.0025670588828317635,0.0025670588828317635,E0,bcc,-0.18079790829999998 +3,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.180793267230374,2.03295697320801e-06,68.0,1.0,0.0018968458718243504,0.0018968458718243504,E0,bcc,-0.1807966966 +4,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.180793267230374,2.03295697320801e-06,60.0,1.0,0.005757719734517407,0.005757719734517407,E0,bcc,-0.1808036768 +5,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,-0.180793267230374,2.03295697320801e-06,56.0,1.0,0.0026690538314361203,0.0026690538314361203,E0,bcc,-0.1807980927 +6,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.180793267230374,2.03295697320801e-06,58.0,1.0,0.002505552167626389,0.002505552167626389,E0,bcc,-0.1807977971 +7,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,-0.180793267230374,2.03295697320801e-06,48.0,1.0,0.009251212659758978,0.009251212659758978,E0,bcc,-0.1808099928 +8,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,-0.180793267230374,2.03295697320801e-06,58.0,1.0,0.0025670588828317635,0.0025670588828317635,E0,bcc,-0.18079790829999998 +9,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.180793267230374,2.03295697320801e-06,68.0,1.0,0.0018968458718243504,0.0018968458718243504,E0,bcc,-0.1807966966 +10,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.180793267230374,2.03295697320801e-06,60.0,1.0,0.005757719734517407,0.005757719734517407,E0,bcc,-0.1808036768 +11,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,-0.180793267230374,2.03295697320801e-06,56.0,1.0,0.0026690538314361203,0.0026690538314361203,E0,bcc,-0.1807980927 +0,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,10.0031129625061,0.283952435481955,58.0,1.0,8.508864091450388,8.508864091450388,dB,bcc,10.8542642494 +1,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,10.0031129625061,0.283952435481955,48.0,1.0,10.21664187263023,10.21664187263023,dB,bcc,11.02509519 +2,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,10.0031129625061,0.283952435481955,58.0,1.0,8.595006349688381,8.595006349688381,dB,bcc,10.8628811568 +3,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,10.0031129625061,0.283952435481955,68.0,1.0,3.013115505379532,3.013115505379532,dB,bcc,10.3045183102 +4,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,10.0031129625061,0.283952435481955,60.0,1.0,0.8631195530583071,0.8631195530583071,dB,bcc,10.0894517864 +5,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,10.0031129625061,0.283952435481955,56.0,1.0,0.4590875337110568,0.4590875337110568,dB,bcc,10.0490360071 +6,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,10.0031129625061,0.283952435481955,58.0,1.0,8.508864091450388,8.508864091450388,dB,bcc,10.8542642494 +7,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,10.0031129625061,0.283952435481955,48.0,1.0,10.21664187263023,10.21664187263023,dB,bcc,11.02509519 +8,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,10.0031129625061,0.283952435481955,58.0,1.0,8.595006349688381,8.595006349688381,dB,bcc,10.8628811568 +9,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,10.0031129625061,0.283952435481955,68.0,1.0,3.013115505379532,3.013115505379532,dB,bcc,10.3045183102 +10,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,10.0031129625061,0.283952435481955,60.0,1.0,0.8631195530583071,0.8631195530583071,dB,bcc,10.0894517864 +11,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,10.0031129625061,0.283952435481955,56.0,1.0,0.4590875337110568,0.4590875337110568,dB,bcc,10.0490360071 +0,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,29.766286227319608,0.00312870271438846,58.0,1.0,0.02745522789506773,-0.02745522789506773,v0,bcc,29.7581138256 +1,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,29.766286227319608,0.00312870271438846,48.0,1.0,0.041150939778190065,-0.041150939778190065,v0,bcc,29.7540371208 +2,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,29.766286227319608,0.00312870271438846,58.0,1.0,0.027796812327938958,-0.027796812327938958,v0,bcc,29.758012148600002 +3,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,29.766286227319608,0.00312870271438846,68.0,1.0,0.01008807748695708,-0.01008807748695708,v0,bcc,29.76328338130001 +4,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,29.766286227319608,0.00312870271438846,60.0,1.0,0.007252382118219613,-0.007252382118219613,v0,bcc,29.7641274625 +5,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,29.766286227319608,0.00312870271438846,56.0,1.0,0.002447296497877135,0.002447296497877135,v0,bcc,29.767014696599997 +6,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,29.766286227319608,0.00312870271438846,58.0,1.0,0.02745522789506773,-0.02745522789506773,v0,bcc,29.7581138256 +7,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,29.766286227319608,0.00312870271438846,48.0,1.0,0.041150939778190065,-0.041150939778190065,v0,bcc,29.7540371208 +8,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,29.766286227319608,0.00312870271438846,58.0,1.0,0.027796812327938958,-0.027796812327938958,v0,bcc,29.758012148600002 +9,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,29.766286227319608,0.00312870271438846,68.0,1.0,0.01008807748695708,-0.01008807748695708,v0,bcc,29.76328338130001 +10,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,29.766286227319608,0.00312870271438846,60.0,1.0,0.007252382118219613,-0.007252382118219613,v0,bcc,29.7641274625 +11,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,29.766286227319608,0.00312870271438846,56.0,1.0,0.002447296497877135,0.002447296497877135,v0,bcc,29.767014696599997 +0,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,6.62531415108176,0.0314460516869529,60.0,1.0,0.22858004274058066,0.22858004274058066,B,fcc,6.640458297 +1,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,6.62531415108176,0.0314460516869529,58.0,1.0,0.1941301865080753,0.1941301865080753,B,fcc,6.638175885800001 +2,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,6.62531415108176,0.0314460516869529,68.0,1.0,0.032422521148037516,-0.032422521148037516,B,fcc,6.6231660572000015 +3,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,6.62531415108176,0.0314460516869529,70.0,1.0,0.2206379529316864,0.2206379529316864,B,fcc,6.6399321086 +4,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,6.62531415108176,0.0314460516869529,60.0,1.0,0.22858004274058066,0.22858004274058066,B,fcc,6.640458297 +5,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,6.62531415108176,0.0314460516869529,58.0,1.0,0.1941301865080753,0.1941301865080753,B,fcc,6.638175885800001 +6,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,6.62531415108176,0.0314460516869529,68.0,1.0,0.032422521148037516,-0.032422521148037516,B,fcc,6.6231660572000015 +7,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,6.62531415108176,0.0314460516869529,70.0,1.0,0.2206379529316864,0.2206379529316864,B,fcc,6.6399321086 +0,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,-0.17538820820867798,9.403298840808581e-07,60.0,1.0,0.00016659690237055057,0.00016659690237055057,E0,fcc,-0.17538850039999998 +1,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,-0.17538820820867798,9.403298840808581e-07,58.0,1.0,0.00011876016302533845,0.00011876016302533845,E0,fcc,-0.17538841649999998 +2,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,-0.17538820820867798,9.403298840808581e-07,68.0,1.0,0.00011603327272886013,-0.00011603327272886013,E0,fcc,-0.17538800470000002 +3,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,-0.17538820820867798,9.403298840808581e-07,70.0,1.0,0.0001829606022501213,0.0001829606022501213,E0,fcc,-0.1753885291 +4,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,-0.17538820820867798,9.403298840808581e-07,60.0,1.0,0.00016659690237055057,0.00016659690237055057,E0,fcc,-0.17538850039999998 +5,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,-0.17538820820867798,9.403298840808581e-07,58.0,1.0,0.00011876016302533845,0.00011876016302533845,E0,fcc,-0.17538841649999998 +6,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,-0.17538820820867798,9.403298840808581e-07,68.0,1.0,0.00011603327272886013,-0.00011603327272886013,E0,fcc,-0.17538800470000002 +7,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,-0.17538820820867798,9.403298840808581e-07,70.0,1.0,0.0001829606022501213,0.0001829606022501213,E0,fcc,-0.1753885291 +0,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,7.208116039089051,0.885329880349548,60.0,1.0,6.823233046220567,-6.823233046220567,dB,fcc,6.7162894835000015 +1,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,7.208116039089051,0.885329880349548,58.0,1.0,6.662544002964507,-6.662544002964507,dB,fcc,6.7278721362 +2,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,7.208116039089051,0.885329880349548,68.0,1.0,0.1587567243492235,0.1587567243492235,dB,fcc,7.219559407999999 +3,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,7.208116039089051,0.885329880349548,70.0,1.0,6.179459055231052,-6.179459055231052,dB,fcc,6.7626934598 +4,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,7.208116039089051,0.885329880349548,60.0,1.0,6.823233046220567,-6.823233046220567,dB,fcc,6.7162894835000015 +5,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,7.208116039089051,0.885329880349548,58.0,1.0,6.662544002964507,-6.662544002964507,dB,fcc,6.7278721362 +6,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,7.208116039089051,0.885329880349548,68.0,1.0,0.1587567243492235,0.1587567243492235,dB,fcc,7.219559407999999 +7,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,7.208116039089051,0.885329880349548,70.0,1.0,6.179459055231052,-6.179459055231052,dB,fcc,6.7626934598 +0,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,32.924754280772,0.00530097376419055,60.0,1.0,0.009437508026648727,0.009437508026648727,v0,fcc,32.9278615571 +1,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,32.924754280772,0.00530097376419055,58.0,1.0,0.009486980225779944,0.009486980225779944,v0,fcc,32.9278778457 +2,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,32.924754280772,0.00530097376419055,68.0,1.0,0.0003269408514872085,-0.0003269408514872085,v0,fcc,32.924646636300004 +3,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,32.924754280772,0.00530097376419055,70.0,1.0,0.008640406861481455,0.008640406861481455,v0,fcc,32.9275991135 +4,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,32.924754280772,0.00530097376419055,60.0,1.0,0.009437508026648727,0.009437508026648727,v0,fcc,32.9278615571 +5,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,32.924754280772,0.00530097376419055,58.0,1.0,0.009486980225779944,0.009486980225779944,v0,fcc,32.9278778457 +6,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,32.924754280772,0.00530097376419055,68.0,1.0,0.0003269408514872085,-0.0003269408514872085,v0,fcc,32.924646636300004 +7,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,32.924754280772,0.00530097376419055,70.0,1.0,0.008640406861481455,0.008640406861481455,v0,fcc,32.9275991135 +0,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,7.663903494820629,0.000598274317071123,16.0,1.0,0.02123083465847693,0.02123083465847693,B,hcp,7.6655306055 +1,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.663903494820629,0.000598274317071123,22.0,1.0,0.014475415564928632,0.014475415564928632,B,hcp,7.6650128767 +2,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.663903494820629,0.000598274317071123,26.0,1.0,0.004822194341047996,-0.004822194341047996,B,hcp,7.663533926499999 +3,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.663903494820629,0.000598274317071123,24.0,1.0,0.01238312930236718,0.01238312930236718,B,hcp,7.6648525259000015 +4,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.663903494820629,0.000598274317071123,20.0,1.0,0.007956640125259215,-0.007956640125259215,B,hcp,7.663293705599999 +5,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,7.663903494820629,0.000598274317071123,20.0,1.0,0.012405970681541938,-0.012405970681541938,B,hcp,7.6629527132 +6,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,7.663903494820629,0.000598274317071123,18.0,1.0,0.013766533220856584,-0.013766533220856584,B,hcp,7.662848441 +7,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,7.663903494820629,0.000598274317071123,16.0,1.0,0.02123083465847693,0.02123083465847693,B,hcp,7.6655306055 +8,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.663903494820629,0.000598274317071123,22.0,1.0,0.014475415564928632,0.014475415564928632,B,hcp,7.6650128767 +9,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.663903494820629,0.000598274317071123,26.0,1.0,0.004822194341047996,-0.004822194341047996,B,hcp,7.663533926499999 +10,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.663903494820629,0.000598274317071123,24.0,1.0,0.01238312930236718,0.01238312930236718,B,hcp,7.6648525259000015 +11,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.663903494820629,0.000598274317071123,20.0,1.0,0.007956640125259215,-0.007956640125259215,B,hcp,7.663293705599999 +12,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,7.663903494820629,0.000598274317071123,20.0,1.0,0.012405970681541938,-0.012405970681541938,B,hcp,7.6629527132 +13,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,7.663903494820629,0.000598274317071123,18.0,1.0,0.013766533220856584,-0.013766533220856584,B,hcp,7.662848441 +0,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,-0.378241319440208,7.36749540478661e-07,16.0,1.0,0.0015342163612657176,-0.0015342163612657176,E0,hcp,-0.3782355164 +1,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.378241319440208,7.36749540478661e-07,22.0,1.0,0.0007194983911308772,-0.0007194983911308772,E0,hcp,-0.378238598 +2,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.378241319440208,7.36749540478661e-07,26.0,1.0,0.0005234859615261078,-0.0005234859615261078,E0,hcp,-0.3782393394 +3,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.378241319440208,7.36749540478661e-07,24.0,1.0,0.0010565319023922628,-0.0010565319023922628,E0,hcp,-0.3782373232 +4,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.378241319440208,7.36749540478661e-07,20.0,1.0,0.0012404092220237306,-0.0012404092220237306,E0,hcp,-0.3782366277000001 +5,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,-0.378241319440208,7.36749540478661e-07,20.0,1.0,0.0018353733056558719,-0.0018353733056558719,E0,hcp,-0.3782343773 +6,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,-0.378241319440208,7.36749540478661e-07,18.0,1.0,0.0013773059526256955,-0.0013773059526256955,E0,hcp,-0.3782361099 +7,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,-0.378241319440208,7.36749540478661e-07,16.0,1.0,0.0015342163612657176,-0.0015342163612657176,E0,hcp,-0.3782355164 +8,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.378241319440208,7.36749540478661e-07,22.0,1.0,0.0007194983911308772,-0.0007194983911308772,E0,hcp,-0.378238598 +9,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.378241319440208,7.36749540478661e-07,26.0,1.0,0.0005234859615261078,-0.0005234859615261078,E0,hcp,-0.3782393394 +10,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.378241319440208,7.36749540478661e-07,24.0,1.0,0.0010565319023922628,-0.0010565319023922628,E0,hcp,-0.3782373232 +11,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,-0.378241319440208,7.36749540478661e-07,20.0,1.0,0.0012404092220237306,-0.0012404092220237306,E0,hcp,-0.3782366277000001 +12,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,-0.378241319440208,7.36749540478661e-07,20.0,1.0,0.0018353733056558719,-0.0018353733056558719,E0,hcp,-0.3782343773 +13,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,-0.378241319440208,7.36749540478661e-07,18.0,1.0,0.0013773059526256955,-0.0013773059526256955,E0,hcp,-0.3782361099 +0,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,7.69298352254751,0.00775131326962496,16.0,1.0,0.0962635423666904,0.0962635423666904,dB,hcp,7.700389061 +1,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.69298352254751,0.00775131326962496,22.0,1.0,0.09323329149825642,0.09323329149825642,dB,hcp,7.7001559443 +2,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.69298352254751,0.00775131326962496,26.0,1.0,0.14646389556751302,0.14646389556751302,dB,hcp,7.7042509659 +3,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.69298352254751,0.00775131326962496,24.0,1.0,0.04557706301116742,-0.04557706301116742,dB,hcp,7.6894772866 +4,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.69298352254751,0.00775131326962496,20.0,1.0,0.07026057233383726,0.07026057233383726,dB,hcp,7.6983886568 +5,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,7.69298352254751,0.00775131326962496,20.0,1.0,0.2582993372369737,0.2582993372369737,dB,hcp,7.712854448 +6,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,7.69298352254751,0.00775131326962496,18.0,1.0,0.6822866056927261,0.6822866056927261,dB,hcp,7.7454717187 +7,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,7.69298352254751,0.00775131326962496,16.0,1.0,0.0962635423666904,0.0962635423666904,dB,hcp,7.700389061 +8,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.69298352254751,0.00775131326962496,22.0,1.0,0.09323329149825642,0.09323329149825642,dB,hcp,7.7001559443 +9,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.69298352254751,0.00775131326962496,26.0,1.0,0.14646389556751302,0.14646389556751302,dB,hcp,7.7042509659 +10,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.69298352254751,0.00775131326962496,24.0,1.0,0.04557706301116742,-0.04557706301116742,dB,hcp,7.6894772866 +11,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,7.69298352254751,0.00775131326962496,20.0,1.0,0.07026057233383726,0.07026057233383726,dB,hcp,7.6983886568 +12,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,7.69298352254751,0.00775131326962496,20.0,1.0,0.2582993372369737,0.2582993372369737,dB,hcp,7.712854448 +13,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,7.69298352254751,0.00775131326962496,18.0,1.0,0.6822866056927261,0.6822866056927261,dB,hcp,7.7454717187 +0,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,63.3402109976334,0.0006671162487011928,16.0,1.0,0.0039476042583702735,0.0039476042583702735,v0,hcp,63.3427114185 +1,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,63.3402109976334,0.0006671162487011928,22.0,1.0,0.00042943252369107937,0.00042943252369107937,v0,hcp,63.3404830011 +2,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,63.3402109976334,0.0006671162487011928,26.0,1.0,0.0010598470115984018,-0.0010598470115984018,v0,hcp,63.3395396883 +3,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,63.3402109976334,0.0006671162487011928,24.0,1.0,0.0028473494246233433,-0.0028473494246233433,v0,hcp,63.3384074805 +4,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,63.3402109976334,0.0006671162487011928,20.0,1.0,0.0028925619358450587,-0.0028925619358450587,v0,hcp,63.3383788428 +5,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,63.3402109976334,0.0006671162487011928,20.0,1.0,0.005727571595128796,-0.005727571595128796,v0,hcp,63.336583141700004 +6,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,63.3402109976334,0.0006671162487011928,18.0,1.0,0.003319277596773222,-0.003319277596773222,v0,hcp,63.338108560200006 +7,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,63.3402109976334,0.0006671162487011928,16.0,1.0,0.0039476042583702735,0.0039476042583702735,v0,hcp,63.3427114185 +8,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,63.3402109976334,0.0006671162487011928,22.0,1.0,0.00042943252369107937,0.00042943252369107937,v0,hcp,63.3404830011 +9,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,63.3402109976334,0.0006671162487011928,26.0,1.0,0.0010598470115984018,-0.0010598470115984018,v0,hcp,63.3395396883 +10,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,63.3402109976334,0.0006671162487011928,24.0,1.0,0.0028473494246233433,-0.0028473494246233433,v0,hcp,63.3384074805 +11,TetraBloechl,allKp_without_spin,VASP,Hg,PBE,63.3402109976334,0.0006671162487011928,20.0,1.0,0.0028925619358450587,-0.0028925619358450587,v0,hcp,63.3383788428 +12,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,63.3402109976334,0.0006671162487011928,20.0,1.0,0.005727571595128796,-0.005727571595128796,v0,hcp,63.336583141700004 +13,TetraBloechl,allKp_with_spin,VASP,Hg,PBE,63.3402109976334,0.0006671162487011928,18.0,1.0,0.003319277596773222,-0.003319277596773222,v0,hcp,63.338108560200006 +0,TetraBloechl,allKp_with_spin,VASP,Os,PBE,358.079797808149,0.0381682063560192,62.0,1.0,0.0143146737857736,-0.0143146737857736,B,bcc,358.0285398532 +1,TetraBloechl,allKp_with_spin,VASP,Os,PBE,358.079797808149,0.0381682063560192,66.0,1.0,0.015767049298687944,-0.015767049298687944,B,bcc,358.02333918989996 +2,TetraBloechl,allKp_with_spin,VASP,Os,PBE,358.079797808149,0.0381682063560192,70.0,1.0,0.017544521565737225,-0.017544521565737225,B,bcc,358.0169744208 +3,TetraBloechl,allKp_without_spin,VASP,Os,PBE,358.079797808149,0.0381682063560192,70.0,1.0,0.018456559027779467,-0.018456559027779467,B,bcc,358.0137085989 +4,TetraBloechl,allKp_with_spin,VASP,Os,PBE,358.079797808149,0.0381682063560192,64.0,1.0,0.02104771668503815,-0.02104771668503815,B,bcc,358.0044301868 +5,TetraBloechl,allKp_with_spin,VASP,Os,PBE,358.079797808149,0.0381682063560192,56.0,1.0,0.01612611825700704,-0.01612611825700704,B,bcc,358.0220534365 +6,TetraBloechl,allKp_with_spin,VASP,Os,PBE,358.079797808149,0.0381682063560192,58.0,1.0,0.05408684579094078,-0.05408684579094078,B,bcc,357.8861237401 +7,TetraBloechl,allKp_with_spin,VASP,Os,PBE,358.079797808149,0.0381682063560192,62.0,1.0,0.0143146737857736,-0.0143146737857736,B,bcc,358.0285398532 +8,TetraBloechl,allKp_with_spin,VASP,Os,PBE,358.079797808149,0.0381682063560192,66.0,1.0,0.015767049298687944,-0.015767049298687944,B,bcc,358.02333918989996 +9,TetraBloechl,allKp_with_spin,VASP,Os,PBE,358.079797808149,0.0381682063560192,70.0,1.0,0.017544521565737225,-0.017544521565737225,B,bcc,358.0169744208 +10,TetraBloechl,allKp_without_spin,VASP,Os,PBE,358.079797808149,0.0381682063560192,70.0,1.0,0.018456559027779467,-0.018456559027779467,B,bcc,358.0137085989 +11,TetraBloechl,allKp_with_spin,VASP,Os,PBE,358.079797808149,0.0381682063560192,64.0,1.0,0.02104771668503815,-0.02104771668503815,B,bcc,358.0044301868 +12,TetraBloechl,allKp_with_spin,VASP,Os,PBE,358.079797808149,0.0381682063560192,56.0,1.0,0.01612611825700704,-0.01612611825700704,B,bcc,358.0220534365 +13,TetraBloechl,allKp_with_spin,VASP,Os,PBE,358.079797808149,0.0381682063560192,58.0,1.0,0.05408684579094078,-0.05408684579094078,B,bcc,357.8861237401 +0,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-10.3618114965202,3.15584524641679e-05,62.0,1.0,0.000606371967113111,-0.000606371967113111,E0,bcc,-10.3617486654 +1,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-10.3618114965202,3.15584524641679e-05,66.0,1.0,0.00020565728499447085,-0.00020565728499447085,E0,bcc,-10.3617901867 +2,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-10.3618114965202,3.15584524641679e-05,70.0,1.0,0.00044114603141121776,-0.00044114603141121776,E0,bcc,-10.361765785800001 +3,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-10.3618114965202,3.15584524641679e-05,70.0,1.0,0.00044272297576250383,-0.00044272297576250383,E0,bcc,-10.3617656224 +4,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-10.3618114965202,3.15584524641679e-05,64.0,1.0,0.000661041944495234,-0.000661041944495234,E0,bcc,-10.361743000599999 +5,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-10.3618114965202,3.15584524641679e-05,56.0,1.0,0.00023751078860860585,-0.00023751078860860585,E0,bcc,-10.3617868861 +6,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-10.3618114965202,3.15584524641679e-05,58.0,1.0,0.0013247000319006432,-0.0013247000319006432,E0,bcc,-10.3616742336 +7,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-10.3618114965202,3.15584524641679e-05,62.0,1.0,0.000606371967113111,-0.000606371967113111,E0,bcc,-10.3617486654 +8,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-10.3618114965202,3.15584524641679e-05,66.0,1.0,0.00020565728499447085,-0.00020565728499447085,E0,bcc,-10.3617901867 +9,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-10.3618114965202,3.15584524641679e-05,70.0,1.0,0.00044114603141121776,-0.00044114603141121776,E0,bcc,-10.361765785800001 +10,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-10.3618114965202,3.15584524641679e-05,70.0,1.0,0.00044272297576250383,-0.00044272297576250383,E0,bcc,-10.3617656224 +11,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-10.3618114965202,3.15584524641679e-05,64.0,1.0,0.000661041944495234,-0.000661041944495234,E0,bcc,-10.361743000599999 +12,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-10.3618114965202,3.15584524641679e-05,56.0,1.0,0.00023751078860860585,-0.00023751078860860585,E0,bcc,-10.3617868861 +13,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-10.3618114965202,3.15584524641679e-05,58.0,1.0,0.0013247000319006432,-0.0013247000319006432,E0,bcc,-10.3616742336 +0,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.89962993604913,0.00477946149175763,62.0,1.0,0.16132689517454302,0.16132689517454302,dB,bcc,4.9075343569 +1,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.89962993604913,0.00477946149175763,66.0,1.0,0.20231816035608566,0.20231816035608566,dB,bcc,4.9095427772 +2,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.89962993604913,0.00477946149175763,70.0,1.0,0.16890745339725252,0.16890745339725252,dB,bcc,4.9079057762 +3,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.89962993604913,0.00477946149175763,70.0,1.0,0.17590695140988785,0.17590695140988785,dB,bcc,4.9082487257 +4,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.89962993604913,0.00477946149175763,64.0,1.0,0.15653764980167506,0.15653764980167506,dB,bcc,4.9072997016 +5,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.89962993604913,0.00477946149175763,56.0,1.0,0.1738204917928426,0.1738204917928426,dB,bcc,4.9081464969 +6,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.89962993604913,0.00477946149175763,58.0,1.0,0.5124568177309482,0.5124568177309482,dB,bcc,4.9247384237 +7,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.89962993604913,0.00477946149175763,62.0,1.0,0.16132689517454302,0.16132689517454302,dB,bcc,4.9075343569 +8,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.89962993604913,0.00477946149175763,66.0,1.0,0.20231816035608566,0.20231816035608566,dB,bcc,4.9095427772 +9,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.89962993604913,0.00477946149175763,70.0,1.0,0.16890745339725252,0.16890745339725252,dB,bcc,4.9079057762 +10,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.89962993604913,0.00477946149175763,70.0,1.0,0.17590695140988785,0.17590695140988785,dB,bcc,4.9082487257 +11,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.89962993604913,0.00477946149175763,64.0,1.0,0.15653764980167506,0.15653764980167506,dB,bcc,4.9072997016 +12,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.89962993604913,0.00477946149175763,56.0,1.0,0.1738204917928426,0.1738204917928426,dB,bcc,4.9081464969 +13,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.89962993604913,0.00477946149175763,58.0,1.0,0.5124568177309482,0.5124568177309482,dB,bcc,4.9247384237 +0,TetraBloechl,allKp_with_spin,VASP,Os,PBE,14.7784197235901,4.05747126038489e-05,62.0,1.0,0.0009320658938905033,0.0009320658938905033,v0,bcc,14.778557468199999 +1,TetraBloechl,allKp_with_spin,VASP,Os,PBE,14.7784197235901,4.05747126038489e-05,66.0,1.0,0.00028798417351992296,0.00028798417351992296,v0,bcc,14.7784622831 +2,TetraBloechl,allKp_with_spin,VASP,Os,PBE,14.7784197235901,4.05747126038489e-05,70.0,1.0,0.000188712395662504,0.000188712395662504,v0,bcc,14.7784476123 +3,TetraBloechl,allKp_without_spin,VASP,Os,PBE,14.7784197235901,4.05747126038489e-05,70.0,1.0,0.00018620874501963275,0.00018620874501963275,v0,bcc,14.7784472423 +4,TetraBloechl,allKp_with_spin,VASP,Os,PBE,14.7784197235901,4.05747126038489e-05,64.0,1.0,0.00022800617745847763,0.00022800617745847763,v0,bcc,14.7784534193 +5,TetraBloechl,allKp_with_spin,VASP,Os,PBE,14.7784197235901,4.05747126038489e-05,56.0,1.0,0.0005962241670486544,0.0005962241670486544,v0,bcc,14.7785078361 +6,TetraBloechl,allKp_with_spin,VASP,Os,PBE,14.7784197235901,4.05747126038489e-05,58.0,1.0,0.00010547264450583658,-0.00010547264450583658,v0,bcc,14.7784041364 +7,TetraBloechl,allKp_with_spin,VASP,Os,PBE,14.7784197235901,4.05747126038489e-05,62.0,1.0,0.0009320658938905033,0.0009320658938905033,v0,bcc,14.778557468199999 +8,TetraBloechl,allKp_with_spin,VASP,Os,PBE,14.7784197235901,4.05747126038489e-05,66.0,1.0,0.00028798417351992296,0.00028798417351992296,v0,bcc,14.7784622831 +9,TetraBloechl,allKp_with_spin,VASP,Os,PBE,14.7784197235901,4.05747126038489e-05,70.0,1.0,0.000188712395662504,0.000188712395662504,v0,bcc,14.7784476123 +10,TetraBloechl,allKp_without_spin,VASP,Os,PBE,14.7784197235901,4.05747126038489e-05,70.0,1.0,0.00018620874501963275,0.00018620874501963275,v0,bcc,14.7784472423 +11,TetraBloechl,allKp_with_spin,VASP,Os,PBE,14.7784197235901,4.05747126038489e-05,64.0,1.0,0.00022800617745847763,0.00022800617745847763,v0,bcc,14.7784534193 +12,TetraBloechl,allKp_with_spin,VASP,Os,PBE,14.7784197235901,4.05747126038489e-05,56.0,1.0,0.0005962241670486544,0.0005962241670486544,v0,bcc,14.7785078361 +13,TetraBloechl,allKp_with_spin,VASP,Os,PBE,14.7784197235901,4.05747126038489e-05,58.0,1.0,0.00010547264450583658,-0.00010547264450583658,v0,bcc,14.7784041364 +0,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-7.27610478386974,5.91636297037e-06,70.0,1.0,5557.643381566358,-5557.643381566358,B,fcc,397.1038511727 +1,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-7.27610478386974,5.91636297037e-06,70.0,1.0,5557.643381566358,-5557.643381566358,B,fcc,397.1038511727 +0,TetraBloechl,allKp_with_spin,VASP,Os,PBE,262.08993113070204,0.00557948097885161,70.0,1.0,104.23980641597349,-104.23980641597349,E0,fcc,-11.112105715699997 +1,TetraBloechl,allKp_with_spin,VASP,Os,PBE,262.08993113070204,0.00557948097885161,70.0,1.0,104.23980641597349,-104.23980641597349,E0,fcc,-11.112105715699997 +0,TetraBloechl,allKp_with_spin,VASP,Os,PBE,7.66131452025851,0.00045069146095579103,70.0,1.0,35.81045462895232,-35.81045462895232,dB,fcc,4.91776296 +1,TetraBloechl,allKp_with_spin,VASP,Os,PBE,7.66131452025851,0.00045069146095579103,70.0,1.0,35.81045462895232,-35.81045462895232,dB,fcc,4.91776296 +0,TetraBloechl,allKp_with_spin,VASP,Os,PBE,89.7147190405853,0.00187851691841863,70.0,1.0,84.02473523790852,-84.02473523790852,v0,fcc,14.332163897300001 +1,TetraBloechl,allKp_with_spin,VASP,Os,PBE,89.7147190405853,0.00187851691841863,70.0,1.0,84.02473523790852,-84.02473523790852,v0,fcc,14.332163897300001 +0,TetraBloechl,allKp_with_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,18.0,1.0,0.03693101636739361,-0.03693101636739361,B,hcp,404.93013232510003 +1,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,66.0,1.0,0.005034136822596214,-0.005034136822596214,B,hcp,405.0593401194 +2,TetraBloechl,allKp_with_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,48.0,1.0,0.007072511083231831,-0.007072511083231831,B,hcp,405.0510830784 +3,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,28.0,1.0,0.03594704371182706,-0.03594704371182706,B,hcp,404.93411819889997 +4,TetraBloechl,allKp_with_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,4.0,1.0,0.4474061421162161,-0.4474061421162161,B,hcp,403.2673807842 +5,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,38.0,1.0,0.030282532045244937,-0.030282532045244937,B,hcp,404.9570639876 +6,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,60.0,1.0,0.006364841315831624,-0.006364841315831624,B,hcp,405.05394970519995 +7,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,32.0,1.0,0.03482469410098242,-0.03482469410098242,B,hcp,404.9386646097 +8,TetraBloechl,allKp_with_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,38.0,1.0,0.0034528105581898877,-0.0034528105581898877,B,hcp,405.06574575160005 +9,TetraBloechl,allKp_with_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,6.0,1.0,0.5075905563951508,-0.5075905563951508,B,hcp,403.0235859199 +10,TetraBloechl,allKp_with_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,50.0,1.0,0.007061491919230442,-0.007061491919230442,B,hcp,405.05112771480003 +11,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,52.0,1.0,0.0063341028734670134,-0.0063341028734670134,B,hcp,405.0540742204 +12,TetraBloechl,allKp_with_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,36.0,1.0,0.03121153026438705,-0.03121153026438705,B,hcp,404.9533008041 +13,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,16.0,1.0,0.026839969165640368,-0.026839969165640368,B,hcp,404.9710091121 +14,TetraBloechl,allKp_with_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,42.0,1.0,0.03364488674015256,-0.03364488674015256,B,hcp,404.94344377019996 +15,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,46.0,1.0,0.03338830182193117,-0.03338830182193117,B,hcp,404.94448314370004 +16,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,56.0,1.0,0.0053118241295792255,-0.0053118241295792255,B,hcp,405.0582152644 +17,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,66.0,1.0,0.005034136822596214,-0.005034136822596214,B,hcp,405.0593401194 +18,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,22.0,1.0,0.03366640413363249,-0.03366640413363249,B,hcp,404.94335660760004 +19,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,42.0,1.0,0.03364892587088879,-0.03364892587088879,B,hcp,404.9434274085 +20,TetraBloechl,allKp_with_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,34.0,1.0,0.03274505779079389,-0.03274505779079389,B,hcp,404.94708879489997 +21,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,24.0,1.0,0.029903756293884174,-0.029903756293884174,B,hcp,404.95859833139997 +22,TetraBloechl,allKp_with_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,46.0,1.0,0.033393941477092216,-0.033393941477092216,B,hcp,404.9444602986 +23,TetraBloechl,allKp_with_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,10.0,1.0,0.0396989438403231,-0.0396989438403231,B,hcp,404.9189200119 +24,TetraBloechl,allKp_with_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,48.0,1.0,0.007072511083231831,-0.007072511083231831,B,hcp,405.0510830784 +25,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,14.0,1.0,0.05119577589003402,-0.05119577589003402,B,hcp,404.8723486754 +26,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,40.0,1.0,0.03140602434468388,-0.03140602434468388,B,hcp,404.95251294800005 +27,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,30.0,1.0,0.03611888667120137,-0.03611888667120137,B,hcp,404.9334220979 +28,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,44.0,1.0,0.03356251567258984,-0.03356251567258984,B,hcp,404.9437774387 +29,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,36.0,1.0,0.031198033538765782,-0.031198033538765782,B,hcp,404.95335547660005 +30,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,12.0,1.0,0.008281874418470244,0.008281874418470244,B,hcp,405.1132805821 +31,TetraBloechl,allKp_with_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,12.0,1.0,0.008309284701215414,0.008309284701215414,B,hcp,405.1133916156 +32,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,48.0,1.0,0.03274328246128997,-0.03274328246128997,B,hcp,404.9470959864 +33,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,34.0,1.0,0.03274731485262177,-0.03274731485262177,B,hcp,404.94707965199996 +34,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,60.0,1.0,0.006364841315831624,-0.006364841315831624,B,hcp,405.05394970519995 +35,TetraBloechl,allKp_with_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,24.0,1.0,0.02995257732444316,-0.02995257732444316,B,hcp,404.95840056730003 +36,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,8.0,1.0,0.011466505509235322,0.011466505509235322,B,hcp,405.1261808772 +37,TetraBloechl,allKp_with_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,22.0,1.0,0.03366770027352855,-0.03366770027352855,B,hcp,404.9433513572 +38,TetraBloechl,allKp_with_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,32.0,1.0,0.034813688415817945,-0.034813688415817945,B,hcp,404.93870919150004 +39,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,10.0,1.0,0.039703317250940943,-0.039703317250940943,B,hcp,404.9189022961 +40,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,50.0,1.0,0.03182934352433495,-0.03182934352433495,B,hcp,404.9507981678 +41,TetraBloechl,allKp_with_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,30.0,1.0,0.036119220753587485,-0.036119220753587485,B,hcp,404.93342074459997 +42,TetraBloechl,allKp_with_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,14.0,1.0,0.051195517422411116,-0.051195517422411116,B,hcp,404.8723497224 +43,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,6.0,1.0,0.5075564674519117,-0.5075564674519117,B,hcp,403.0237240073 +44,TetraBloechl,allKp_with_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,8.0,1.0,0.011441092462924029,0.011441092462924029,B,hcp,405.1260779341 +45,TetraBloechl,allKp_with_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,40.0,1.0,0.03140843345066152,-0.03140843345066152,B,hcp,404.9525031892 +46,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,26.0,1.0,0.029221910948572186,-0.029221910948572186,B,hcp,404.96136034870005 +47,TetraBloechl,allKp_with_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,38.0,1.0,0.0034528105581898877,-0.0034528105581898877,B,hcp,405.06574575160005 +48,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,20.0,1.0,0.03526358224025382,-0.03526358224025382,B,hcp,404.9368867628 +49,TetraBloechl,allKp_with_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,26.0,1.0,0.029246964238558392,-0.029246964238558392,B,hcp,404.9612588629 +50,TetraBloechl,allKp_with_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,16.0,1.0,0.026839220794453663,-0.026839220794453663,B,hcp,404.9710121436 +51,TetraBloechl,allKp_with_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,20.0,1.0,0.03525734961542335,-0.03525734961542335,B,hcp,404.93691200989997 +52,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,18.0,1.0,0.036905340903605366,-0.036905340903605366,B,hcp,404.93023633120004 +53,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,4.0,1.0,0.44724769669210507,-0.44724769669210507,B,hcp,403.26802261449996 +54,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,54.0,1.0,0.03106144047925055,-0.03106144047925055,B,hcp,404.9539087874 +55,TetraBloechl,allKp_with_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,50.0,1.0,0.007061491919230442,-0.007061491919230442,B,hcp,405.05112771480003 +56,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,52.0,1.0,0.0063341028734670134,-0.0063341028734670134,B,hcp,405.0540742204 +57,TetraBloechl,allKp_with_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,28.0,1.0,0.03594284646405943,-0.03594284646405943,B,hcp,404.9341352011 +58,TetraBloechl,allKp_without_spin,VASP,Os,PBE,405.079732387369,0.0087123071672759,56.0,1.0,0.0053118241295792255,-0.0053118241295792255,B,hcp,405.0582152644 +0,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,18.0,1.0,0.0046586091144796,-0.0046586091144796,E0,hcp,-22.4991888586 +1,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,66.0,1.0,0.0007256398850087137,-0.0007256398850087137,E0,hcp,-22.500073785999998 +2,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,48.0,1.0,0.0007960626985765878,-0.0007960626985765878,E0,hcp,-22.500057940700003 +3,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,28.0,1.0,0.005211623288009538,-0.005211623288009538,E0,hcp,-22.4990644291 +4,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,4.0,1.0,0.0404666611794505,-0.0404666611794505,E0,hcp,-22.491131961999997 +5,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,38.0,1.0,0.004643525717855662,-0.004643525717855662,E0,hcp,-22.499192252399997 +6,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,60.0,1.0,0.0006478500379223775,-0.0006478500379223775,E0,hcp,-22.5000912889 +7,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,32.0,1.0,0.003934711408028702,-0.003934711408028702,E0,hcp,-22.4993517373 +8,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,38.0,1.0,0.0010530799907008614,-0.0010530799907008614,E0,hcp,-22.5000001112 +9,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,6.0,1.0,0.21659607217251786,-0.21659607217251786,E0,hcp,-22.451502426999998 +10,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,50.0,1.0,0.0005284792955788514,-0.0005284792955788514,E0,hcp,-22.500118147600002 +11,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,52.0,1.0,0.0008190313454926509,-0.0008190313454926509,E0,hcp,-22.5000527727 +12,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,36.0,1.0,0.0038009483728929,-0.0038009483728929,E0,hcp,-22.4993818343 +13,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,16.0,1.0,0.005164768670543493,-0.005164768670543493,E0,hcp,-22.4990749715 +14,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,42.0,1.0,0.004574277558541447,-0.004574277558541447,E0,hcp,-22.4992078334 +15,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,46.0,1.0,0.0041307457870876935,-0.0041307457870876935,E0,hcp,-22.4993076291 +16,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,56.0,1.0,0.0007685580995016655,-0.0007685580995016655,E0,hcp,-22.500064129299997 +17,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,66.0,1.0,0.0007256398850087137,-0.0007256398850087137,E0,hcp,-22.500073785999998 +18,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,22.0,1.0,0.0025799519038034943,-0.0025799519038034943,E0,hcp,-22.4996565614 +19,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,42.0,1.0,0.004574252225480821,-0.004574252225480821,E0,hcp,-22.4992078391 +20,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,34.0,1.0,0.004252215618402946,-0.004252215618402946,E0,hcp,-22.4992802981 +21,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,24.0,1.0,0.0068435936493616905,-0.0068435936493616905,E0,hcp,-22.4986972319 +22,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,46.0,1.0,0.0041307897866198675,-0.0041307897866198675,E0,hcp,-22.4993076192 +23,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,10.0,1.0,0.03967262154532132,-0.03967262154532132,E0,hcp,-22.4913106228 +24,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,48.0,1.0,0.0007960626985765878,-0.0007960626985765878,E0,hcp,-22.500057940700003 +25,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,14.0,1.0,0.01563850276526459,-0.01563850276526459,E0,hcp,-22.4967183565 +26,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,40.0,1.0,0.0039672403986249025,-0.0039672403986249025,E0,hcp,-22.499344418200003 +27,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,30.0,1.0,0.004076169473207012,-0.004076169473207012,E0,hcp,-22.4993199089 +28,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,44.0,1.0,0.004069545987432243,-0.004069545987432243,E0,hcp,-22.4993213992 +29,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,36.0,1.0,0.003800903928928824,-0.003800903928928824,E0,hcp,-22.499381844299997 +30,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,12.0,1.0,0.0010203621131665446,-0.0010203621131665446,E0,hcp,-22.500007472800004 +31,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,12.0,1.0,0.0010201541153723485,-0.0010201541153723485,E0,hcp,-22.5000075196 +32,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,48.0,1.0,0.004317068712903424,-0.004317068712903424,E0,hcp,-22.499265706 +33,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,34.0,1.0,0.004252173396614179,-0.004252173396614179,E0,hcp,-22.499280307600003 +34,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,60.0,1.0,0.0006478500379223775,-0.0006478500379223775,E0,hcp,-22.5000912889 +35,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,24.0,1.0,0.006843638982205366,-0.006843638982205366,E0,hcp,-22.498697221700002 +36,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,8.0,1.0,0.060715073673549336,0.060715073673549336,E0,hcp,-22.513898092199998 +37,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,22.0,1.0,0.0025797807945046928,-0.0025797807945046928,E0,hcp,-22.499656599899996 +38,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,32.0,1.0,0.003934736296657428,-0.003934736296657428,E0,hcp,-22.4993517317 +39,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,10.0,1.0,0.03967260865655927,-0.03967260865655927,E0,hcp,-22.491310625700002 +40,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,50.0,1.0,0.004055596801048184,-0.004055596801048184,E0,hcp,-22.499324537800003 +41,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,30.0,1.0,0.004076207250582003,-0.004076207250582003,E0,hcp,-22.4993199004 +42,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,14.0,1.0,0.015638480543274658,-0.015638480543274658,E0,hcp,-22.4967183615 +43,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,6.0,1.0,0.2165959263962639,-0.2165959263962639,E0,hcp,-22.4515024598 +44,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,8.0,1.0,0.06071513011739589,0.06071513011739589,E0,hcp,-22.513898104899997 +45,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,40.0,1.0,0.00396728750924356,-0.00396728750924356,E0,hcp,-22.499344407600002 +46,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,26.0,1.0,0.0032431666940295235,-0.0032431666940295235,E0,hcp,-22.499507336500002 +47,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,38.0,1.0,0.0010530799907008614,-0.0010530799907008614,E0,hcp,-22.5000001112 +48,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,20.0,1.0,0.005001193949503689,-0.005001193949503689,E0,hcp,-22.4991117762 +49,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,26.0,1.0,0.003243214693527779,-0.003243214693527779,E0,hcp,-22.4995073257 +50,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,16.0,1.0,0.005164578450341244,-0.005164578450341244,E0,hcp,-22.499075014299997 +51,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,20.0,1.0,0.005001238837915459,-0.005001238837915459,E0,hcp,-22.4991117661 +52,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,18.0,1.0,0.0046585473373554785,-0.0046585473373554785,E0,hcp,-22.4991888725 +53,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,4.0,1.0,0.04046639851553738,-0.04046639851553738,E0,hcp,-22.4911320211 +54,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,54.0,1.0,0.004055386136615196,-0.004055386136615196,E0,hcp,-22.4993245852 +55,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,50.0,1.0,0.0005284792955788514,-0.0005284792955788514,E0,hcp,-22.500118147600002 +56,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,52.0,1.0,0.0008190313454926509,-0.0008190313454926509,E0,hcp,-22.5000527727 +57,TetraBloechl,allKp_with_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,28.0,1.0,0.005211437067741792,-0.005211437067741792,E0,hcp,-22.499064471 +58,TetraBloechl,allKp_without_spin,VASP,Os,PBE,-22.500237056694303,6.43088823353918e-05,56.0,1.0,0.0007685580995016655,-0.0007685580995016655,E0,hcp,-22.500064129299997 +0,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,18.0,1.0,1.1006985888530507,1.1006985888530507,dB,hcp,4.9729466513 +1,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,66.0,1.0,0.18941606215394016,0.18941606215394016,dB,hcp,4.9281224369 +2,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,48.0,1.0,0.2882951308599081,0.2882951308599081,dB,hcp,4.9329861058999995 +3,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,28.0,1.0,1.1167345311428931,1.1167345311428931,dB,hcp,4.9737354281 +4,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,4.0,1.0,0.057432616339168366,-0.057432616339168366,dB,hcp,4.9159804307 +5,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,38.0,1.0,1.0956144377600323,1.0956144377600323,dB,hcp,4.9726965718 +6,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,60.0,1.0,0.23903784807448186,0.23903784807448186,dB,hcp,4.930563236 +7,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,32.0,1.0,1.0961161896661529,1.0961161896661529,dB,hcp,4.9727212519999995 +8,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,38.0,1.0,0.23283602520546004,0.23283602520546004,dB,hcp,4.9302581804 +9,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,6.0,1.0,1.2707053602146892,1.2707053602146892,dB,hcp,4.9813089536 +10,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,50.0,1.0,0.29950363275978337,0.29950363275978337,dB,hcp,4.9335374302999995 +11,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,52.0,1.0,0.16878954796117562,0.16878954796117562,dB,hcp,4.9271078588 +12,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,36.0,1.0,1.0957597453982897,1.0957597453982897,dB,hcp,4.9727037192 +13,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,16.0,1.0,1.1310674379863501,1.1310674379863501,dB,hcp,4.9744404359 +14,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,42.0,1.0,1.0989390071569691,1.0989390071569691,dB,hcp,4.972860100899999 +15,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,46.0,1.0,1.104467243715748,1.104467243715748,dB,hcp,4.9731320241 +16,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,56.0,1.0,0.2495005449099506,0.2495005449099506,dB,hcp,4.9310778757 +17,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,66.0,1.0,0.18941606215394016,0.18941606215394016,dB,hcp,4.9281224369 +18,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,22.0,1.0,1.1078036594849294,1.1078036594849294,dB,hcp,4.9732961359 +19,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,42.0,1.0,1.0988659325039567,1.0988659325039567,dB,hcp,4.972856506499999 +20,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,34.0,1.0,1.1028379985433039,1.1028379985433039,dB,hcp,4.9730518847 +21,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,24.0,1.0,1.1030322835203676,1.1030322835203676,dB,hcp,4.9730614412000005 +22,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,46.0,1.0,1.1045399036339192,1.1045399036339192,dB,hcp,4.9731355981 +23,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,10.0,1.0,1.1300128303027266,1.1300128303027266,dB,hcp,4.9743885618 +24,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,48.0,1.0,0.2882951308599081,0.2882951308599081,dB,hcp,4.9329861058999995 +25,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,14.0,1.0,1.0707270861950386,1.0707270861950386,dB,hcp,4.9714724114 +26,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,40.0,1.0,1.1106923893206733,1.1106923893206733,dB,hcp,4.9734382269 +27,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,30.0,1.0,1.0854029177636666,1.0854029177636666,dB,hcp,4.972194287 +28,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,44.0,1.0,1.097801062165988,1.097801062165988,dB,hcp,4.9728041276 +29,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,36.0,1.0,1.0959244500225342,1.0959244500225342,dB,hcp,4.9727118207 +30,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,12.0,1.0,1.1199532780983088,1.1199532780983088,dB,hcp,4.9738937519999995 +31,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,12.0,1.0,1.1200848791565945,1.1200848791565945,dB,hcp,4.9739002251999995 +32,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,48.0,1.0,1.0963303534534936,1.0963303534534936,dB,hcp,4.9727317863 +33,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,34.0,1.0,1.1026868581880611,1.1026868581880611,dB,hcp,4.973044450400001 +34,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,60.0,1.0,0.23903784807448186,0.23903784807448186,dB,hcp,4.930563236 +35,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,24.0,1.0,1.1026744974633025,1.1026744974633025,dB,hcp,4.9730438424 +36,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,8.0,1.0,1.0659323427682632,1.0659323427682632,dB,hcp,4.9712365673 +37,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,22.0,1.0,1.1077934822171585,1.1077934822171585,dB,hcp,4.9732956352999995 +38,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,32.0,1.0,1.0963121112194285,1.0963121112194285,dB,hcp,4.972730889 +39,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,10.0,1.0,1.1300231193862735,1.1300231193862735,dB,hcp,4.9743890679 +40,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,50.0,1.0,1.1068546404462596,1.1068546404462596,dB,hcp,4.9732494555 +41,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,30.0,1.0,1.0855268299632492,1.0855268299632492,dB,hcp,4.9722003820000005 +42,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,14.0,1.0,1.0703444323114928,1.0703444323114928,dB,hcp,4.9714535894 +43,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,6.0,1.0,1.2710961075267269,1.2710961075267269,dB,hcp,4.9813281737 +44,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,8.0,1.0,1.065502130589649,1.065502130589649,dB,hcp,4.971215406000001 +45,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,40.0,1.0,1.1107227727139923,1.1107227727139923,dB,hcp,4.9734397214 +46,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,26.0,1.0,1.096049148998504,1.096049148998504,dB,hcp,4.9727179544 +47,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,38.0,1.0,0.23283602520546004,0.23283602520546004,dB,hcp,4.9302581804 +48,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,20.0,1.0,1.0944902644054562,1.0944902644054562,dB,hcp,4.9726412759 +49,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,26.0,1.0,1.0958262086899675,1.0958262086899675,dB,hcp,4.9727069884 +50,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,16.0,1.0,1.131146217276477,1.131146217276477,dB,hcp,4.9744443109 +51,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,20.0,1.0,1.0946756793426935,1.0946756793426935,dB,hcp,4.9726503961 +52,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,18.0,1.0,1.1001105212741402,1.1001105212741402,dB,hcp,4.9729177254 +53,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,4.0,1.0,0.0541048327471812,-0.0541048327471812,dB,hcp,4.9161441179 +54,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,54.0,1.0,1.104300585365109,1.104300585365109,dB,hcp,4.9731238265 +55,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,50.0,1.0,0.29950363275978337,0.29950363275978337,dB,hcp,4.9335374302999995 +56,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,52.0,1.0,0.16878954796117562,0.16878954796117562,dB,hcp,4.9271078588 +57,TetraBloechl,allKp_with_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,28.0,1.0,1.116635742929568,1.116635742929568,dB,hcp,4.9737305689 +58,TetraBloechl,allKp_without_spin,VASP,Os,PBE,4.9188054293507095,0.00281139007319493,56.0,1.0,0.2495005449099506,0.2495005449099506,dB,hcp,4.9310778757 +0,TetraBloechl,allKp_with_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,18.0,1.0,0.03008835704704414,0.03008835704704414,v0,hcp,28.5570447627 +1,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,66.0,1.0,0.0047890762292675795,0.0047890762292675795,v0,hcp,28.5498222089 +2,TetraBloechl,allKp_with_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,48.0,1.0,0.004721252944258079,0.004721252944258079,v0,hcp,28.5498028464 +3,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,28.0,1.0,0.030185687007628168,0.030185687007628168,v0,hcp,28.5570725489 +4,TetraBloechl,allKp_with_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,4.0,1.0,0.12130153847456347,-0.12130153847456347,v0,hcp,28.5138252865 +5,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,38.0,1.0,0.02960783647251715,0.02960783647251715,v0,hcp,28.55690758150001 +6,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,60.0,1.0,0.004900603455515876,0.004900603455515876,v0,hcp,28.5498540482 +7,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,32.0,1.0,0.029753591120147124,0.029753591120147124,v0,hcp,28.556949192199998 +8,TetraBloechl,allKp_with_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,38.0,1.0,0.005106599191520765,0.005106599191520765,v0,hcp,28.5499128568 +9,TetraBloechl,allKp_with_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,6.0,1.0,0.1478582973050558,0.1478582973050558,v0,hcp,28.5906662611 +10,TetraBloechl,allKp_with_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,50.0,1.0,0.004771466169458689,0.004771466169458689,v0,hcp,28.5498171815 +11,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,52.0,1.0,0.004881433241221215,0.004881433241221215,v0,hcp,28.5498485754 +12,TetraBloechl,allKp_with_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,36.0,1.0,0.029430417063990032,0.029430417063990032,v0,hcp,28.556856931 +13,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,16.0,1.0,0.027301811855890284,0.027301811855890284,v0,hcp,28.556249247100002 +14,TetraBloechl,allKp_with_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,42.0,1.0,0.02975026519585955,0.02975026519585955,v0,hcp,28.5569482427 +15,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,46.0,1.0,0.02964987027082213,0.02964987027082213,v0,hcp,28.5569195815 +16,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,56.0,1.0,0.0049825683113960285,0.0049825683113960285,v0,hcp,28.5498774479 +17,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,66.0,1.0,0.0047890762292675795,0.0047890762292675795,v0,hcp,28.5498222089 +18,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,22.0,1.0,0.029089611230559774,0.029089611230559774,v0,hcp,28.5567596362 +19,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,42.0,1.0,0.02975011527531224,0.02975011527531224,v0,hcp,28.5569481999 +20,TetraBloechl,allKp_with_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,34.0,1.0,0.029177025418120082,0.029177025418120082,v0,hcp,28.5567845916 +21,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,24.0,1.0,0.030543067118027917,0.030543067118027917,v0,hcp,28.5571745754 +22,TetraBloechl,allKp_with_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,46.0,1.0,0.029649890937435124,0.029649890937435124,v0,hcp,28.5569195874 +23,TetraBloechl,allKp_with_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,10.0,1.0,0.04442612733888369,0.04442612733888369,v0,hcp,28.5611379746 +24,TetraBloechl,allKp_with_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,48.0,1.0,0.004721252944258079,0.004721252944258079,v0,hcp,28.5498028464 +25,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,14.0,1.0,0.03735417405844471,0.03735417405844471,v0,hcp,28.5591190412 +26,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,40.0,1.0,0.029336623897253493,0.029336623897253493,v0,hcp,28.5568301545 +27,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,30.0,1.0,0.02920763898372162,0.02920763898372162,v0,hcp,28.5567933313 +28,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,44.0,1.0,0.02932274468733131,0.02932274468733131,v0,hcp,28.5568261922 +29,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,36.0,1.0,0.029430110217274208,0.029430110217274208,v0,hcp,28.556856843400002 +30,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,12.0,1.0,0.029282923267928727,0.029282923267928727,v0,hcp,28.5568148238 +31,TetraBloechl,allKp_with_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,12.0,1.0,0.029284269750613563,0.029284269750613563,v0,hcp,28.556815208200003 +32,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,48.0,1.0,0.029430775402119275,0.029430775402119275,v0,hcp,28.5568570333 +33,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,34.0,1.0,0.029176974627282456,0.029176974627282456,v0,hcp,28.5567845771 +34,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,60.0,1.0,0.004900603455515876,0.004900603455515876,v0,hcp,28.5498540482 +35,TetraBloechl,allKp_with_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,24.0,1.0,0.030543543851353126,0.030543543851353126,v0,hcp,28.5571747115 +36,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,8.0,1.0,0.005575775194187548,0.005575775194187548,v0,hcp,28.5500467993 +37,TetraBloechl,allKp_with_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,22.0,1.0,0.029090426686252505,0.029090426686252505,v0,hcp,28.556759869 +38,TetraBloechl,allKp_with_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,32.0,1.0,0.029753610735933744,0.029753610735933744,v0,hcp,28.5569491978 +39,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,10.0,1.0,0.04442612033325005,0.04442612033325005,v0,hcp,28.5611379726 +40,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,50.0,1.0,0.029494313691671426,0.029494313691671426,v0,hcp,28.5568751725 +41,TetraBloechl,allKp_with_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,30.0,1.0,0.029207706938367863,0.029207706938367863,v0,hcp,28.5567933507 +42,TetraBloechl,allKp_with_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,14.0,1.0,0.03735510755905795,0.03735510755905795,v0,hcp,28.5591193077 +43,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,6.0,1.0,0.14785795858270073,0.14785795858270073,v0,hcp,28.5906661644 +44,TetraBloechl,allKp_with_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,8.0,1.0,0.005577616975132945,0.005577616975132945,v0,hcp,28.550047325100003 +45,TetraBloechl,allKp_with_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,40.0,1.0,0.02933682390807506,0.02933682390807506,v0,hcp,28.556830211599998 +46,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,26.0,1.0,0.028906421632406733,0.028906421632406733,v0,hcp,28.556707338400003 +47,TetraBloechl,allKp_with_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,38.0,1.0,0.005106599191520765,0.005106599191520765,v0,hcp,28.5499128568 +48,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,20.0,1.0,0.029437121104541962,0.029437121104541962,v0,hcp,28.5568588449 +49,TetraBloechl,allKp_with_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,26.0,1.0,0.028906589067025687,0.028906589067025687,v0,hcp,28.5567073862 +50,TetraBloechl,allKp_with_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,16.0,1.0,0.027302796147328702,0.027302796147328702,v0,hcp,28.5562495281 +51,TetraBloechl,allKp_with_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,20.0,1.0,0.029437200618489926,0.029437200618489926,v0,hcp,28.556858867600003 +52,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,18.0,1.0,0.030088221838327444,0.030088221838327444,v0,hcp,28.5570447241 +53,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,4.0,1.0,0.12130638146870865,-0.12130638146870865,v0,hcp,28.513823903899997 +54,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,54.0,1.0,0.029428505927296542,0.029428505927296542,v0,hcp,28.5568563854 +55,TetraBloechl,allKp_with_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,50.0,1.0,0.004771466169458689,0.004771466169458689,v0,hcp,28.5498171815 +56,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,52.0,1.0,0.004881433241221215,0.004881433241221215,v0,hcp,28.5498485754 +57,TetraBloechl,allKp_with_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,28.0,1.0,0.03018658162696852,0.03018658162696852,v0,hcp,28.5570728043 +58,TetraBloechl,allKp_without_spin,VASP,Os,PBE,28.548455001627694,0.000590268686295233,56.0,1.0,0.0049825683113960285,0.0049825683113960285,v0,hcp,28.5498774479 +0,TetraBloechl,allKp_with_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,62.0,1.0,0.016957027187437936,-0.016957027187437936,B,hcp,371.9628432307 +1,TetraBloechl,allKp_with_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,8.0,1.0,0.06450138891001178,-0.06450138891001178,B,hcp,371.7859658779 +2,TetraBloechl,allKp_with_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,36.0,1.0,0.027770809399159824,-0.027770809399159824,B,hcp,371.9226131571 +3,TetraBloechl,allKp_without_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,38.0,1.0,0.009533284816132914,0.009533284816132914,B,hcp,372.06139405970004 +4,TetraBloechl,allKp_with_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,12.0,1.0,0.0065309598795193595,0.0065309598795193595,B,hcp,372.0502246325 +5,TetraBloechl,allKp_with_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,30.0,1.0,0.025890427815537104,0.025890427815537104,B,hcp,372.1222468727 +6,TetraBloechl,allKp_without_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,58.0,1.0,0.0002615144116122114,-0.0002615144116122114,B,hcp,372.02495486699996 +7,TetraBloechl,allKp_without_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,8.0,1.0,0.06458165081590618,-0.06458165081590618,B,hcp,371.7856672828 +8,TetraBloechl,allKp_with_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,34.0,1.0,0.014554752812212452,0.014554752812212452,B,hcp,372.08007522260004 +9,TetraBloechl,allKp_with_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,26.0,1.0,0.01087081904710132,-0.01087081904710132,B,hcp,371.985485503 +10,TetraBloechl,allKp_with_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,50.0,1.0,32762306.92333665,32762306.92333665,B,hcp,121884648.31580694 +11,TetraBloechl,allKp_with_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,14.0,1.0,0.0814830656837136,0.0814830656837136,B,hcp,372.3290658995 +12,TetraBloechl,allKp_without_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,64.0,1.0,0.004230111481311167,0.004230111481311167,B,hcp,372.0416648799 +13,TetraBloechl,allKp_with_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,42.0,1.0,0.000627445403609271,0.000627445403609271,B,hcp,372.02826202800003 +14,TetraBloechl,allKp_with_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,28.0,1.0,242232.5331996775,242232.5331996775,B,hcp,901539.854920805 +15,TetraBloechl,allKp_without_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,24.0,1.0,0.004117864824069334,-0.004117864824069334,B,hcp,372.0106082436 +16,TetraBloechl,allKp_without_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,10.0,1.0,0.2833361116089114,-0.2833361116089114,B,hcp,370.9718439705 +17,TetraBloechl,allKp_with_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,60.0,1.0,0.011324802289098108,0.011324802289098108,B,hcp,372.06805896919997 +18,TetraBloechl,allKp_without_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,54.0,1.0,0.014553909887079962,0.014553909887079962,B,hcp,372.0800720867 +19,TetraBloechl,allKp_with_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,20.0,1.0,0.05454927657900548,0.05454927657900548,B,hcp,372.2288652207 +20,TetraBloechl,allKp_without_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,26.0,1.0,0.010970751544338077,-0.010970751544338077,B,hcp,371.9851137282 +21,TetraBloechl,allKp_with_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,62.0,1.0,0.016957027187437936,-0.016957027187437936,B,hcp,371.9628432307 +22,TetraBloechl,allKp_without_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,48.0,1.0,0.006137767454276043,-0.006137767454276043,B,hcp,372.0030936821 +23,TetraBloechl,allKp_without_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,40.0,1.0,0.005984312657316436,0.005984312657316436,B,hcp,372.04819096309996 +24,TetraBloechl,allKp_with_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,6.0,1.0,0.2394731005518928,0.2394731005518928,B,hcp,372.9168297925 +25,TetraBloechl,allKp_without_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,6.0,1.0,0.2394731005518928,0.2394731005518928,B,hcp,372.9168297925 +26,TetraBloechl,allKp_without_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,28.0,1.0,0.0057497257366727495,-0.0057497257366727495,B,hcp,372.0045372979 +27,TetraBloechl,allKp_with_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,8.0,1.0,0.06450138891001178,-0.06450138891001178,B,hcp,371.7859658779 +28,TetraBloechl,allKp_with_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,38.0,1.0,0.009533284816132914,0.009533284816132914,B,hcp,372.06139405970004 +29,TetraBloechl,allKp_with_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,36.0,1.0,0.027770809399159824,-0.027770809399159824,B,hcp,371.9226131571 +30,TetraBloechl,allKp_without_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,14.0,1.0,0.08155297054264808,0.08155297054264808,B,hcp,372.3293259637 +31,TetraBloechl,allKp_without_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,50.0,1.0,0.0007381602676093179,0.0007381602676093179,B,hcp,372.028673916 +32,TetraBloechl,allKp_with_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,10.0,1.0,292274308.71338123,292274308.71338123,B,hcp,1087336580.6456084 +33,TetraBloechl,allKp_with_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,44.0,1.0,1348455.8497492336,1348455.8497492336,B,hcp,5016977.411504832 +34,TetraBloechl,allKp_with_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,46.0,1.0,0.008269363231893305,0.008269363231893305,B,hcp,372.0566919437 +35,TetraBloechl,allKp_without_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,52.0,1.0,0.010825087924808298,0.010825087924808298,B,hcp,372.0661999022 +36,TetraBloechl,allKp_without_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,12.0,1.0,0.0065309598795193595,0.0065309598795193595,B,hcp,372.0502246325 +37,TetraBloechl,allKp_with_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,16.0,1.0,0.06831072915817259,-0.06831072915817259,B,hcp,371.77179414449995 +38,TetraBloechl,allKp_with_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,40.0,1.0,0.005984312657316436,0.005984312657316436,B,hcp,372.04819096309996 +39,TetraBloechl,allKp_without_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,44.0,1.0,0.0094525872685578,0.0094525872685578,B,hcp,372.0610938439 +40,TetraBloechl,allKp_without_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,22.0,1.0,0.01664900509907047,0.01664900509907047,B,hcp,372.08786638410004 +41,TetraBloechl,allKp_with_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,48.0,1.0,0.006137767454276043,-0.006137767454276043,B,hcp,372.0030936821 +42,TetraBloechl,allKp_with_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,4.0,1.0,0.1406940718771106,-0.1406940718771106,B,hcp,371.5025093422 +43,TetraBloechl,allKp_without_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,18.0,1.0,0.00031663824914255733,0.00031663824914255733,B,hcp,372.02710574480005 +44,TetraBloechl,allKp_with_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,52.0,1.0,0.010825087924808298,0.010825087924808298,B,hcp,372.0661999022 +45,TetraBloechl,allKp_without_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,68.0,1.0,0.005855367155365393,0.005855367155365393,B,hcp,372.0477112524 +46,TetraBloechl,allKp_without_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,20.0,1.0,2053668729.2611449,-2053668729.2611449,B,hcp,-7640179771.297685 +47,TetraBloechl,allKp_without_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,34.0,1.0,324882636.3502856,324882636.3502856,B,hcp,1208648014.0665667 +48,TetraBloechl,allKp_without_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,36.0,1.0,0.001238535669714143,-0.001238535669714143,B,hcp,372.0213200946 +49,TetraBloechl,allKp_without_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,56.0,1.0,0.003209124013368831,0.003209124013368831,B,hcp,372.0378665418 +50,TetraBloechl,allKp_without_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,4.0,1.0,0.1406940718771106,-0.1406940718771106,B,hcp,371.5025093422 +51,TetraBloechl,allKp_without_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,16.0,1.0,0.06821491793281666,-0.06821491793281666,B,hcp,371.7721505871 +52,TetraBloechl,allKp_without_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,32.0,1.0,0.008221653581907637,-0.008221653581907637,B,hcp,371.9953410854 +53,TetraBloechl,allKp_without_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,30.0,1.0,0.025890427815537104,0.025890427815537104,B,hcp,372.1222468727 +54,TetraBloechl,allKp_with_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,18.0,1.0,0.00031663824914255733,0.00031663824914255733,B,hcp,372.02710574480005 +55,TetraBloechl,allKp_with_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,56.0,1.0,0.003209124013368831,0.003209124013368831,B,hcp,372.0378665418 +56,TetraBloechl,allKp_with_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,54.0,1.0,142873.59732361624,142873.59732361624,B,hcp,531898.8519070626 +57,TetraBloechl,allKp_with_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,22.0,1.0,0.01664900509907047,0.01664900509907047,B,hcp,372.08786638410004 +58,TetraBloechl,allKp_without_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,60.0,1.0,0.011324802289098108,0.011324802289098108,B,hcp,372.06805896919997 +59,TetraBloechl,allKp_without_spin,VASP,Re,PBE,372.025927768416,121.68425515274299,46.0,1.0,0.008269363231893305,0.008269363231893305,B,hcp,372.0566919437 +0,TetraBloechl,allKp_with_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,62.0,1.0,5.8712222380735655e-05,5.8712222380735655e-05,E0,hcp,-24.8528217363 +1,TetraBloechl,allKp_with_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,8.0,1.0,0.010053553105927631,-0.010053553105927631,E0,hcp,-24.8503085545 +2,TetraBloechl,allKp_with_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,36.0,1.0,1.2176634131388279e-05,1.2176634131388279e-05,E0,hcp,-24.8528101709 +3,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,38.0,1.0,4.3806176652716334e-05,-4.3806176652716334e-05,E0,hcp,-24.8527962576 +4,TetraBloechl,allKp_with_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,12.0,1.0,0.0031756418130261532,0.0031756418130261532,E0,hcp,-24.8535963808 +5,TetraBloechl,allKp_with_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,30.0,1.0,8.12694327756687e-05,8.12694327756687e-05,E0,hcp,-24.852827342399998 +6,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,58.0,1.0,6.716450382465121e-05,-6.716450382465121e-05,E0,hcp,-24.852790452399997 +7,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,8.0,1.0,0.010124948260188431,-0.010124948260188431,E0,hcp,-24.8502908108 +8,TetraBloechl,allKp_with_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,34.0,1.0,0.00020168170263514809,-0.00020168170263514809,E0,hcp,-24.8527570211 +9,TetraBloechl,allKp_with_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,26.0,1.0,0.0007621805597326124,-0.0007621805597326124,E0,hcp,-24.852617721399998 +10,TetraBloechl,allKp_with_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,50.0,1.0,82049.18966329317,82049.18966329317,E0,hcp,-20416.379677923 +11,TetraBloechl,allKp_with_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,14.0,1.0,0.0018263837672513308,0.0018263837672513308,E0,hcp,-24.8532610523 +12,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,64.0,1.0,6.92242308865218e-05,-6.92242308865218e-05,E0,hcp,-24.852789940500003 +13,TetraBloechl,allKp_with_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,42.0,1.0,4.661109118410434e-05,-4.661109118410434e-05,E0,hcp,-24.852795560500002 +14,TetraBloechl,allKp_with_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,28.0,1.0,412.2700598500869,412.2700598500869,E0,hcp,-127.3134900344 +15,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,24.0,1.0,0.0006198449281997302,-0.0006198449281997302,E0,hcp,-24.8526530958 +16,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,10.0,1.0,0.02121664982917261,-0.02121664982917261,E0,hcp,-24.8475342116 +17,TetraBloechl,allKp_with_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,60.0,1.0,2.8815070754320234e-06,2.8815070754320234e-06,E0,hcp,-24.8528078608 +18,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,54.0,1.0,3.556232238559585e-05,3.556232238559585e-05,E0,hcp,-24.8528159829 +19,TetraBloechl,allKp_with_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,20.0,1.0,0.0015156277244860795,0.0015156277244860795,E0,hcp,-24.8531838207 +20,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,26.0,1.0,0.0007618393507922406,-0.0007618393507922406,E0,hcp,-24.852617806199998 +21,TetraBloechl,allKp_with_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,62.0,1.0,5.8712222380735655e-05,5.8712222380735655e-05,E0,hcp,-24.8528217363 +22,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,48.0,1.0,0.00013502243189469852,-0.00013502243189469852,E0,hcp,-24.8527735878 +23,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,40.0,1.0,0.00013296391191858692,-0.00013296391191858692,E0,hcp,-24.8527740994 +24,TetraBloechl,allKp_with_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,6.0,1.0,0.011444034948826998,0.011444034948826998,E0,hcp,-24.855651308600002 +25,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,6.0,1.0,0.011444034948826998,0.011444034948826998,E0,hcp,-24.855651308600002 +26,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,28.0,1.0,0.00023112976761190064,0.00023112976761190064,E0,hcp,-24.8528645869 +27,TetraBloechl,allKp_with_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,8.0,1.0,0.010053553105927631,-0.010053553105927631,E0,hcp,-24.8503085545 +28,TetraBloechl,allKp_with_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,38.0,1.0,4.3806176652716334e-05,-4.3806176652716334e-05,E0,hcp,-24.8527962576 +29,TetraBloechl,allKp_with_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,36.0,1.0,1.2176634131388279e-05,1.2176634131388279e-05,E0,hcp,-24.8528101709 +30,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,14.0,1.0,0.0018260791738889245,0.0018260791738889245,E0,hcp,-24.853260976599998 +31,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,50.0,1.0,9.856176189630655e-05,-9.856176189630655e-05,E0,hcp,-24.8527826493 +32,TetraBloechl,allKp_with_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,10.0,1.0,292050.0671794951,292050.0671794951,E0,hcp,-72607.492769128 +33,TetraBloechl,allKp_with_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,44.0,1.0,2295.157092353212,2295.157092353212,E0,hcp,-595.2637729743 +34,TetraBloechl,allKp_with_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,46.0,1.0,2.542865826512829e-05,2.542865826512829e-05,E0,hcp,-24.8528134644 +35,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,52.0,1.0,3.2837596796489524e-05,-3.2837596796489524e-05,E0,hcp,-24.8527989836 +36,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,12.0,1.0,0.0031756418130261532,0.0031756418130261532,E0,hcp,-24.8535963808 +37,TetraBloechl,allKp_with_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,16.0,1.0,0.002243816005790251,-0.002243816005790251,E0,hcp,-24.852249493400002 +38,TetraBloechl,allKp_with_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,40.0,1.0,0.00013296391191858692,-0.00013296391191858692,E0,hcp,-24.8527740994 +39,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,44.0,1.0,9.142373524506654e-05,-9.142373524506654e-05,E0,hcp,-24.852784423299997 +40,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,22.0,1.0,9.438517132214194e-05,-9.438517132214194e-05,E0,hcp,-24.8527836873 +41,TetraBloechl,allKp_with_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,48.0,1.0,0.00013502243189469852,-0.00013502243189469852,E0,hcp,-24.8527735878 +42,TetraBloechl,allKp_with_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,4.0,1.0,0.1824983100355088,0.1824983100355088,E0,hcp,-24.8981630977 +43,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,18.0,1.0,0.0035222514684368233,-0.0035222514684368233,E0,hcp,-24.8519317663 +44,TetraBloechl,allKp_with_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,52.0,1.0,3.2837596796489524e-05,-3.2837596796489524e-05,E0,hcp,-24.8527989836 +45,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,68.0,1.0,2.0908562055545833e-05,-2.0908562055545833e-05,E0,hcp,-24.852801948299998 +46,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,20.0,1.0,1112712.7139408924,-1112712.7139408924,E0,hcp,276515.4920627488 +47,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,34.0,1.0,743402.9827158594,743402.9827158594,E0,hcp,-184781.36240920148 +48,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,36.0,1.0,6.672672630815816e-05,-6.672672630815816e-05,E0,hcp,-24.8527905612 +49,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,56.0,1.0,8.752759588927825e-05,-8.752759588927825e-05,E0,hcp,-24.852785391599998 +50,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,4.0,1.0,0.1824983100355088,0.1824983100355088,E0,hcp,-24.8981630977 +51,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,16.0,1.0,0.002243237399143133,-0.002243237399143133,E0,hcp,-24.852249637199996 +52,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,32.0,1.0,0.0006179755216708943,-0.0006179755216708943,E0,hcp,-24.8526535604 +53,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,30.0,1.0,8.12694327756687e-05,8.12694327756687e-05,E0,hcp,-24.852827342399998 +54,TetraBloechl,allKp_with_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,18.0,1.0,0.0035222514684368233,-0.0035222514684368233,E0,hcp,-24.8519317663 +55,TetraBloechl,allKp_with_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,56.0,1.0,8.752759588927825e-05,-8.752759588927825e-05,E0,hcp,-24.852785391599998 +56,TetraBloechl,allKp_with_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,54.0,1.0,326.9148799707223,326.9148799707223,E0,hcp,-106.100331791 +57,TetraBloechl,allKp_with_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,22.0,1.0,9.438517132214194e-05,-9.438517132214194e-05,E0,hcp,-24.8527836873 +58,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,60.0,1.0,2.8815070754320234e-06,2.8815070754320234e-06,E0,hcp,-24.8528078608 +59,TetraBloechl,allKp_without_spin,VASP,Re,PBE,-24.852807144664602,0.0190182513319773,46.0,1.0,2.542865826512829e-05,2.542865826512829e-05,E0,hcp,-24.8528134644 +0,TetraBloechl,allKp_with_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,62.0,1.0,1.195346019728979,-1.195346019728979,dB,hcp,4.522123434 +1,TetraBloechl,allKp_with_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,8.0,1.0,2.0166407355026643,-2.0166407355026643,dB,hcp,4.4845341512 +2,TetraBloechl,allKp_with_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,36.0,1.0,1.0494049672769366,-1.0494049672769366,dB,hcp,4.5288029114 +3,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,38.0,1.0,0.20378510305802028,0.20378510305802028,dB,hcp,4.5861593208 +4,TetraBloechl,allKp_with_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,12.0,1.0,0.12234579832780508,0.12234579832780508,dB,hcp,4.5824319803 +5,TetraBloechl,allKp_with_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,30.0,1.0,0.2365221701627977,0.2365221701627977,dB,hcp,4.5876576415 +6,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,58.0,1.0,0.2018802681845808,0.2018802681845808,dB,hcp,4.586072139700001 +7,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,8.0,1.0,0.4647817856644623,-0.4647817856644623,dB,hcp,4.5555601347 +8,TetraBloechl,allKp_with_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,34.0,1.0,0.33122834692428393,0.33122834692428393,dB,hcp,4.5919921845000005 +9,TetraBloechl,allKp_with_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,26.0,1.0,0.021821702187353714,-0.021821702187353714,dB,hcp,4.5758336754 +10,TetraBloechl,allKp_with_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,50.0,1.0,128.2408466601735,-128.2408466601735,dB,hcp,-1.2925362251 +11,TetraBloechl,allKp_with_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,14.0,1.0,0.2948081451840229,0.2948081451840229,dB,hcp,4.5903252929 +12,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,64.0,1.0,0.2261617034321357,0.2261617034321357,dB,hcp,4.5871834602999995 +13,TetraBloechl,allKp_with_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,42.0,1.0,0.17472224083199486,0.17472224083199486,dB,hcp,4.5848291623 +14,TetraBloechl,allKp_with_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,28.0,1.0,1450.0394935703646,1450.0394935703646,dB,hcp,70.9427100357 +15,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,24.0,1.0,0.09599430258108467,0.09599430258108467,dB,hcp,4.581225916499999 +16,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,10.0,1.0,0.7752621638334121,-0.7752621638334121,dB,hcp,4.5413499681000005 +17,TetraBloechl,allKp_with_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,60.0,1.0,0.2306098234723727,0.2306098234723727,dB,hcp,4.5873870433 +18,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,54.0,1.0,0.2360774805141373,0.2360774805141373,dB,hcp,4.5876372888 +19,TetraBloechl,allKp_with_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,20.0,1.0,0.3309361732378112,0.3309361732378112,dB,hcp,4.591978812200001 +20,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,26.0,1.0,0.030520469448801813,-0.030520469448801813,dB,hcp,4.5754355474 +21,TetraBloechl,allKp_with_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,62.0,1.0,1.195346019728979,-1.195346019728979,dB,hcp,4.522123434 +22,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,48.0,1.0,0.144571777062971,0.144571777062971,dB,hcp,4.5834492261 +23,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,40.0,1.0,0.304045243276674,0.304045243276674,dB,hcp,4.5907480594 +24,TetraBloechl,allKp_with_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,6.0,1.0,0.8835147382681217,0.8835147382681217,dB,hcp,4.6172694071 +25,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,6.0,1.0,0.8835147382681217,0.8835147382681217,dB,hcp,4.6172694071 +26,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,28.0,1.0,0.30133863991691257,0.30133863991691257,dB,hcp,4.5906241827 +27,TetraBloechl,allKp_with_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,8.0,1.0,2.0166407355026643,-2.0166407355026643,dB,hcp,4.4845341512 +28,TetraBloechl,allKp_with_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,38.0,1.0,0.20378510305802028,0.20378510305802028,dB,hcp,4.5861593208 +29,TetraBloechl,allKp_with_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,36.0,1.0,1.0494049672769366,-1.0494049672769366,dB,hcp,4.5288029114 +30,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,14.0,1.0,0.2915320628130407,0.2915320628130407,dB,hcp,4.5901753521 +31,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,50.0,1.0,0.13207706133482608,0.13207706133482608,dB,hcp,4.5828773639 +32,TetraBloechl,allKp_with_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,10.0,1.0,3332.014019360553,3332.014019360553,dB,hcp,157.0775302332 +33,TetraBloechl,allKp_with_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,44.0,1.0,1450.3378279892936,1450.3378279892936,dB,hcp,70.9563643021 +34,TetraBloechl,allKp_with_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,46.0,1.0,0.1744886557009673,0.1744886557009673,dB,hcp,4.584818471499999 +35,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,52.0,1.0,0.2410569396504901,0.2410569396504901,dB,hcp,4.5878651903000005 +36,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,12.0,1.0,0.12234579832780508,0.12234579832780508,dB,hcp,4.5824319803 +37,TetraBloechl,allKp_with_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,16.0,1.0,0.3688215455124645,0.3688215455124645,dB,hcp,4.5937127622 +38,TetraBloechl,allKp_with_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,40.0,1.0,0.304045243276674,0.304045243276674,dB,hcp,4.5907480594 +39,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,44.0,1.0,0.30627942164847805,0.30627942164847805,dB,hcp,4.590850314 +40,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,22.0,1.0,0.16224845442598138,0.16224845442598138,dB,hcp,4.584258258 +41,TetraBloechl,allKp_with_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,48.0,1.0,0.144571777062971,0.144571777062971,dB,hcp,4.5834492261 +42,TetraBloechl,allKp_with_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,4.0,1.0,2.040391222754319,-2.040391222754319,dB,hcp,4.4834471312 +43,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,18.0,1.0,0.2903552751337081,0.2903552751337081,dB,hcp,4.5901214925 +44,TetraBloechl,allKp_with_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,52.0,1.0,0.2410569396504901,0.2410569396504901,dB,hcp,4.5878651903000005 +45,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,68.0,1.0,0.20278763590543386,0.20278763590543386,dB,hcp,4.5861136683999995 +46,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,20.0,1.0,218.54142955763245,218.54142955763245,dB,hcp,14.5791074132 +47,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,34.0,1.0,546.5840395905757,546.5840395905757,dB,hcp,29.5930679345 +48,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,36.0,1.0,0.4319747994647809,0.4319747994647809,dB,hcp,4.5966031808 +49,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,56.0,1.0,0.2430976894850039,0.2430976894850039,dB,hcp,4.587958592 +50,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,4.0,1.0,2.040391222754319,-2.040391222754319,dB,hcp,4.4834471312 +51,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,16.0,1.0,0.3627968722273502,0.3627968722273502,dB,hcp,4.593437023 +52,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,32.0,1.0,0.340072033190691,0.340072033190691,dB,hcp,4.5923969452 +53,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,30.0,1.0,0.2365221701627977,0.2365221701627977,dB,hcp,4.5876576415 +54,TetraBloechl,allKp_with_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,18.0,1.0,0.2903552751337081,0.2903552751337081,dB,hcp,4.5901214925 +55,TetraBloechl,allKp_with_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,56.0,1.0,0.2430976894850039,0.2430976894850039,dB,hcp,4.587958592 +56,TetraBloechl,allKp_with_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,54.0,1.0,546.3503330699349,546.3503330699349,dB,hcp,29.5823715787 +57,TetraBloechl,allKp_with_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,22.0,1.0,0.16224845442598138,0.16224845442598138,dB,hcp,4.584258258 +58,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,60.0,1.0,0.2306098234723727,0.2306098234723727,dB,hcp,4.5873870433 +59,TetraBloechl,allKp_without_spin,VASP,Re,PBE,4.576832418139901,0.0209905193788518,46.0,1.0,0.1744886557009673,0.1744886557009673,dB,hcp,4.584818471499999 +0,TetraBloechl,allKp_with_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,62.0,1.0,0.0014883153683103046,0.0014883153683103046,v0,hcp,29.866965929699997 +1,TetraBloechl,allKp_with_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,8.0,1.0,0.03651904242314438,0.03651904242314438,v0,hcp,29.877428389299997 +2,TetraBloechl,allKp_with_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,36.0,1.0,0.00017474391330667455,0.00017474391330667455,v0,hcp,29.8665736116 +3,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,38.0,1.0,0.0002492474006282807,0.0002492474006282807,v0,hcp,29.8665958632 +4,TetraBloechl,allKp_with_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,12.0,1.0,0.0031661369543091477,-0.0031661369543091477,v0,hcp,29.8655758067 +5,TetraBloechl,allKp_with_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,30.0,1.0,0.0008152523853173651,0.0008152523853173651,v0,hcp,29.8667649092 +6,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,58.0,1.0,0.0006035254964990529,-0.0006035254964990529,v0,hcp,29.866341169600002 +7,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,8.0,1.0,0.03499769852914588,0.03499769852914588,v0,hcp,29.8769740168 +8,TetraBloechl,allKp_with_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,34.0,1.0,0.0005037355022790765,-0.0005037355022790765,v0,hcp,29.866370973400002 +9,TetraBloechl,allKp_with_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,26.0,1.0,0.000496555221831456,-0.000496555221831456,v0,hcp,29.8663731179 +10,TetraBloechl,allKp_with_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,50.0,1.0,0.8642578544182298,0.8642578544182298,v0,hcp,30.1246451789 +11,TetraBloechl,allKp_with_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,14.0,1.0,0.008416561784385405,0.008416561784385405,v0,hcp,29.8690351559 +12,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,64.0,1.0,0.00016256152169324717,-0.00016256152169324717,v0,hcp,29.8664728702 +13,TetraBloechl,allKp_with_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,42.0,1.0,0.00033612977649315483,-0.00033612977649315483,v0,hcp,29.866421031399998 +14,TetraBloechl,allKp_with_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,28.0,1.0,1.544625463938202,-1.544625463938202,v0,hcp,29.4051955266 +15,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,24.0,1.0,0.001506150722915386,0.001506150722915386,v0,hcp,29.8669712565 +16,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,10.0,1.0,0.018617132183538,-0.018617132183538,v0,hcp,29.8609611319 +17,TetraBloechl,allKp_with_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,60.0,1.0,0.00031814375151191824,-0.00031814375151191824,v0,hcp,29.866426403200002 +18,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,54.0,1.0,5.747964246602107e-07,-5.747964246602107e-07,v0,hcp,29.86652125 +19,TetraBloechl,allKp_with_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,20.0,1.0,0.003095027903145192,-0.003095027903145192,v0,hcp,29.8655970445 +20,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,26.0,1.0,0.00048179454737990715,-0.00048179454737990715,v0,hcp,29.866377526399997 +21,TetraBloechl,allKp_with_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,62.0,1.0,0.0014883153683103046,0.0014883153683103046,v0,hcp,29.866965929699997 +22,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,48.0,1.0,0.00032896910528853524,0.00032896910528853524,v0,hcp,29.8666196733 +23,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,40.0,1.0,0.0002459230877904996,-0.0002459230877904996,v0,hcp,29.866447973000003 +24,TetraBloechl,allKp_with_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,6.0,1.0,0.07209932025319704,0.07209932025319704,v0,hcp,29.8880549806 +25,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,6.0,1.0,0.07209932025319704,0.07209932025319704,v0,hcp,29.8880549806 +26,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,28.0,1.0,0.0008616436044459878,-0.0008616436044459878,v0,hcp,29.8662640787 +27,TetraBloechl,allKp_with_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,8.0,1.0,0.03651904242314438,0.03651904242314438,v0,hcp,29.877428389299997 +28,TetraBloechl,allKp_with_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,38.0,1.0,0.0002492474006282807,0.0002492474006282807,v0,hcp,29.8665958632 +29,TetraBloechl,allKp_with_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,36.0,1.0,0.00017474391330667455,0.00017474391330667455,v0,hcp,29.8665736116 +30,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,14.0,1.0,0.008427203465619482,0.008427203465619482,v0,hcp,29.86903833420001 +31,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,50.0,1.0,0.00024054415539505425,-0.00024054415539505425,v0,hcp,29.8664495795 +32,TetraBloechl,allKp_with_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,10.0,1.0,2.5830252970535463,-2.5830252970535463,v0,hcp,29.095061618000003 +33,TetraBloechl,allKp_with_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,44.0,1.0,1.5448483489506806,-1.5448483489506806,v0,hcp,29.405128958600002 +34,TetraBloechl,allKp_with_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,46.0,1.0,2.500716971164395e-05,-2.500716971164395e-05,v0,hcp,29.8665139529 +35,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,52.0,1.0,0.0005220499886765255,-0.0005220499886765255,v0,hcp,29.8663655035 +36,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,12.0,1.0,0.0031661369543091477,-0.0031661369543091477,v0,hcp,29.8655758067 +37,TetraBloechl,allKp_with_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,16.0,1.0,0.0020453949747778,0.0020453949747778,v0,hcp,29.86713231 +38,TetraBloechl,allKp_with_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,40.0,1.0,0.0002459230877904996,-0.0002459230877904996,v0,hcp,29.866447973000003 +39,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,44.0,1.0,0.0007776170797503853,-0.0007776170797503853,v0,hcp,29.866289174499997 +40,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,22.0,1.0,0.002160740513392587,0.002160740513392587,v0,hcp,29.867166759699998 +41,TetraBloechl,allKp_with_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,48.0,1.0,0.00032896910528853524,0.00032896910528853524,v0,hcp,29.8666196733 +42,TetraBloechl,allKp_with_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,4.0,1.0,0.2170603528158446,-0.2170603528158446,v0,hcp,29.8016930449 +43,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,18.0,1.0,0.0019554415576401103,-0.0019554415576401103,v0,hcp,29.865937399299998 +44,TetraBloechl,allKp_with_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,52.0,1.0,0.0005220499886765255,-0.0005220499886765255,v0,hcp,29.8663655035 +45,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,68.0,1.0,0.00024432832558744403,-0.00024432832558744403,v0,hcp,29.866448449299998 +46,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,20.0,1.0,1.7373471350941718,-1.7373471350941718,v0,hcp,29.3476362674 +47,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,34.0,1.0,0.3965492931016693,-0.3965492931016693,v0,hcp,29.7480859421 +48,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,36.0,1.0,0.0014807960574089113,-0.0014807960574089113,v0,hcp,29.8660791594 +49,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,56.0,1.0,7.102376605323203e-05,7.102376605323203e-05,v0,hcp,29.866542634 +50,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,4.0,1.0,0.2170603528158446,-0.2170603528158446,v0,hcp,29.8016930449 +51,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,16.0,1.0,0.0020562452507638185,0.0020562452507638185,v0,hcp,29.8671355506 +52,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,32.0,1.0,0.0003750348764027585,-0.0003750348764027585,v0,hcp,29.8664094118 +53,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,30.0,1.0,0.0008152523853173651,0.0008152523853173651,v0,hcp,29.8667649092 +54,TetraBloechl,allKp_with_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,18.0,1.0,0.0019554415576401103,-0.0019554415576401103,v0,hcp,29.865937399299998 +55,TetraBloechl,allKp_with_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,56.0,1.0,7.102376605323203e-05,7.102376605323203e-05,v0,hcp,29.866542634 +56,TetraBloechl,allKp_with_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,54.0,1.0,0.3964101875144737,-0.3964101875144737,v0,hcp,29.7481274881 +57,TetraBloechl,allKp_with_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,22.0,1.0,0.002160740513392587,0.002160740513392587,v0,hcp,29.867166759699998 +58,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,60.0,1.0,0.00031814375151191824,-0.00031814375151191824,v0,hcp,29.866426403200002 +59,TetraBloechl,allKp_without_spin,VASP,Re,PBE,29.8665214216717,0.000194864701138856,46.0,1.0,2.500716971164395e-05,-2.500716971164395e-05,v0,hcp,29.8665139529 +0,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,4.28735395252809,0.00229579629169986,68.0,1.0,1217.220707378253,1217.220707378253,B,bcc,56.4739140613 +1,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,4.28735395252809,0.00229579629169986,68.0,1.0,1217.220707378253,1217.220707378253,B,bcc,56.4739140613 +0,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,14.7785868211558,8.31474925209578e-05,68.0,1.0,141.26654405392628,-141.26654405392628,E0,bcc,-6.0986120411 +1,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,14.7785868211558,8.31474925209578e-05,68.0,1.0,141.26654405392628,-141.26654405392628,E0,bcc,-6.0986120411 +0,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-20.7500653741705,2.8826670838367e-06,68.0,1.0,116.13526505158708,-116.13526505158708,dB,bcc,3.3480780465 +1,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-20.7500653741705,2.8826670838367e-06,68.0,1.0,116.13526505158708,-116.13526505158708,dB,bcc,3.3480780465 +0,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-5.21573513791872,5.20827743525111e-06,68.0,1.0,567.4478370297172,-567.4478370297172,v0,bcc,24.380841087399997 +1,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-5.21573513791872,5.20827743525111e-06,68.0,1.0,567.4478370297172,-567.4478370297172,v0,bcc,24.380841087399997 +0,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,50.0,1.0,0.10209675369105614,0.10209675369105614,B,hcp,57.8887592587 +1,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,58.0,1.0,0.11151471556777312,0.11151471556777312,B,hcp,57.8942056394 +2,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,62.0,1.0,0.03088367961778604,0.03088367961778604,B,hcp,57.8475769395 +3,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,54.0,1.0,0.032673981133680294,0.032673981133680294,B,hcp,57.8486122658 +4,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,64.0,1.0,0.02054751871192106,0.02054751871192106,B,hcp,57.841599566899994 +5,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,24.0,1.0,0.052978616726163816,0.052978616726163816,B,hcp,57.860354379099995 +6,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,44.0,1.0,0.13398165743631313,0.13398165743631313,B,hcp,57.9071982083 +7,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,48.0,1.0,0.101597318080762,0.101597318080762,B,hcp,57.88847043649999 +8,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,42.0,1.0,0.11367784529588496,0.11367784529588496,B,hcp,57.8954565712 +9,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,28.0,1.0,0.12513325411376733,0.12513325411376733,B,hcp,57.9020812017 +10,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,26.0,1.0,0.15709405067378726,0.15709405067378726,B,hcp,57.9205640399 +11,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,14.0,1.0,0.005582004109892587,-0.005582004109892587,B,hcp,57.8264889378 +12,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,40.0,1.0,0.0908609152024289,0.0908609152024289,B,hcp,57.88226160510001 +13,TetraBloechl,allKp_with_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,8.0,1.0,5.5495100257157,-5.5495100257157,B,hcp,54.6204510525 +14,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,46.0,1.0,0.11963320437243008,0.11963320437243008,B,hcp,57.8989005385 +15,TetraBloechl,allKp_with_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,4.0,1.0,1.9789083292936689,1.9789083292936689,B,hcp,58.9741140814 +16,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,36.0,1.0,0.11367674949249824,0.11367674949249824,B,hcp,57.8954559375 +17,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,38.0,1.0,0.11703755393870174,0.11703755393870174,B,hcp,57.8973994812 +18,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,30.0,1.0,0.11570129631865615,0.11570129631865615,B,hcp,57.8966267272 +19,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,6.0,1.0,0.011452461854470398,-0.011452461854470398,B,hcp,57.8230940687 +20,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,60.0,1.0,0.12211182137849085,0.12211182137849085,B,hcp,57.900333915699996 +21,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,62.0,1.0,0.03088367961778604,0.03088367961778604,B,hcp,57.8475769395 +22,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,34.0,1.0,0.09027895402830624,0.09027895402830624,B,hcp,57.8819250586 +23,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,16.0,1.0,0.06823604017295529,0.06823604017295529,B,hcp,57.8691777039 +24,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,10.0,1.0,0.06403022467466019,0.06403022467466019,B,hcp,57.866745492700005 +25,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,32.0,1.0,0.08783257788552916,0.08783257788552916,B,hcp,57.880510326199996 +26,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,22.0,1.0,0.10346899609727912,0.10346899609727912,B,hcp,57.8895528226 +27,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,52.0,1.0,0.11625600195559027,0.11625600195559027,B,hcp,57.896947511899995 +28,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,56.0,1.0,0.10166932967302347,0.10166932967302347,B,hcp,57.8885120806 +29,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,18.0,1.0,0.1907630572187943,0.1907630572187943,B,hcp,57.9400347311 +30,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,8.0,1.0,0.37762185572923146,-0.37762185572923146,B,hcp,57.611339344499996 +31,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,20.0,1.0,0.17119510947839045,0.17119510947839045,B,hcp,57.9287186423 +32,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,54.0,1.0,0.032673981133680294,0.032673981133680294,B,hcp,57.8486122658 +33,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,64.0,1.0,0.02054751871192106,0.02054751871192106,B,hcp,57.841599566899994 +34,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,57.8297169949794,0.00800129164519648,12.0,1.0,0.2714100152595019,0.2714100152595019,B,hcp,57.9866726387 +0,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,50.0,1.0,0.00013374194478999704,-0.00013374194478999704,E0,hcp,-12.4037584754 +1,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,58.0,1.0,0.00013743356285146683,-0.00013743356285146683,E0,hcp,-12.4037580175 +2,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,62.0,1.0,8.580855367243699e-06,-8.580855367243699e-06,E0,hcp,-12.4037740001 +3,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,54.0,1.0,2.4295426062676134e-05,-2.4295426062676134e-05,E0,hcp,-12.403772050899999 +4,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,64.0,1.0,2.8199076321685356e-05,-2.8199076321685356e-05,E0,hcp,-12.403771566700001 +5,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,24.0,1.0,0.0003226537871849932,-0.0003226537871849932,E0,hcp,-12.4037350432 +6,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,44.0,1.0,9.852847166329555e-05,-9.852847166329555e-05,E0,hcp,-12.403762843199999 +7,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,48.0,1.0,0.00015294819439996135,-0.00015294819439996135,E0,hcp,-12.4037560931 +8,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,42.0,1.0,0.00014493289264398622,-0.00014493289264398622,E0,hcp,-12.4037570873 +9,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,28.0,1.0,5.918077329361615e-05,5.918077329361615e-05,E0,hcp,-12.4037824051 +10,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,26.0,1.0,9.716799855849016e-06,-9.716799855849016e-06,E0,hcp,-12.403773859200001 +11,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,14.0,1.0,0.0006536796223646412,-0.0006536796223646412,E0,hcp,-12.403693983499998 +12,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,40.0,1.0,0.00017165378997930644,-0.00017165378997930644,E0,hcp,-12.4037537729 +13,TetraBloechl,allKp_with_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,8.0,1.0,0.0352031589359574,-0.0352031589359574,E0,hcp,-12.399408543800002 +14,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,46.0,1.0,0.00013127253528456145,-0.00013127253528456145,E0,hcp,-12.4037587817 +15,TetraBloechl,allKp_with_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,4.0,1.0,0.01097048312250812,-0.01097048312250812,E0,hcp,-12.4024143104 +16,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,36.0,1.0,4.557443172347189e-05,-4.557443172347189e-05,E0,hcp,-12.4037694115 +17,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,38.0,1.0,0.00014937508864110545,-0.00014937508864110545,E0,hcp,-12.403756536300001 +18,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,30.0,1.0,0.00014159681151900032,-0.00014159681151900032,E0,hcp,-12.4037575011 +19,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,6.0,1.0,0.044179063402279686,0.044179063402279686,E0,hcp,-12.409254936099998 +20,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,60.0,1.0,0.00012505104227847425,-0.00012505104227847425,E0,hcp,-12.403759553399999 +21,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,62.0,1.0,8.580855367243699e-06,-8.580855367243699e-06,E0,hcp,-12.4037740001 +22,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,34.0,1.0,0.00014362280762236898,-0.00014362280762236898,E0,hcp,-12.4037572498 +23,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,16.0,1.0,0.00010340118174835814,-0.00010340118174835814,E0,hcp,-12.4037622388 +24,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,10.0,1.0,0.002392010081263492,-0.002392010081263492,E0,hcp,-12.4034783649 +25,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,32.0,1.0,0.00017889674621689443,-0.00017889674621689443,E0,hcp,-12.4037528745 +26,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,22.0,1.0,0.00031887832367480753,-0.00031887832367480753,E0,hcp,-12.4037355115 +27,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,52.0,1.0,0.00012672553249086846,-0.00012672553249086846,E0,hcp,-12.4037593457 +28,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,56.0,1.0,0.00015824416274547062,-0.00015824416274547062,E0,hcp,-12.403755436199999 +29,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,18.0,1.0,0.0005192906971047303,0.0005192906971047303,E0,hcp,-12.403839476099998 +30,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,8.0,1.0,0.011679929235022016,-0.011679929235022016,E0,hcp,-12.4023263123 +31,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,20.0,1.0,0.0005335291043079101,0.0005335291043079101,E0,hcp,-12.4038412422 +32,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,54.0,1.0,2.4295426062676134e-05,-2.4295426062676134e-05,E0,hcp,-12.403772050899999 +33,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,64.0,1.0,2.8199076321685356e-05,-2.8199076321685356e-05,E0,hcp,-12.403771566700001 +34,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,-12.403775064449999,2.45141127299519e-06,12.0,1.0,0.0054318306039970714,0.0054318306039970714,E0,hcp,-12.4044488165 +0,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,50.0,1.0,2.7359992599683323,2.7359992599683323,dB,hcp,3.5827368349 +1,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,58.0,1.0,2.9244384498503204,2.9244384498503204,dB,hcp,3.5893083194 +2,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,62.0,1.0,0.22929856041256655,0.22929856041256655,dB,hcp,3.4953200677 +3,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,54.0,1.0,0.4480211479795849,0.4480211479795849,dB,hcp,3.5029476323 +4,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,64.0,1.0,0.4554181527695994,0.4554181527695994,dB,hcp,3.5032055898000003 +5,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,24.0,1.0,2.7429723064069838,2.7429723064069838,dB,hcp,3.5829800076 +6,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,44.0,1.0,2.9084776228573075,2.9084776228573075,dB,hcp,3.5887517137000002 +7,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,48.0,1.0,2.6544499557703425,2.6544499557703425,dB,hcp,3.5798929467 +8,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,42.0,1.0,2.8469015807644897,2.8469015807644897,dB,hcp,3.5866043578 +9,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,28.0,1.0,2.464377608053017,2.464377608053017,dB,hcp,3.5732645087 +10,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,26.0,1.0,2.92090092046808,2.92090092046808,dB,hcp,3.5891849543000003 +11,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,14.0,1.0,1.6134595148963395,1.6134595148963395,dB,hcp,3.5435902405 +12,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,40.0,1.0,2.608390428601977,2.608390428601977,dB,hcp,3.5782867019 +13,TetraBloechl,allKp_with_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,8.0,1.0,50.59313801978922,-50.59313801978922,dB,hcp,1.7229771997 +14,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,46.0,1.0,2.9168613900792466,2.9168613900792466,dB,hcp,3.5890440827999996 +15,TetraBloechl,allKp_with_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,4.0,1.0,3.0552524869878037,3.0552524869878037,dB,hcp,3.5938702282999997 +16,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,36.0,1.0,2.673670356874538,2.673670356874538,dB,hcp,3.5805632243 +17,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,38.0,1.0,2.8376048498237183,2.8376048498237183,dB,hcp,3.5862801507 +18,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,30.0,1.0,2.805561153825425,2.805561153825425,dB,hcp,3.5851626832999997 +19,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,6.0,1.0,0.8071144393468936,0.8071144393468936,dB,hcp,3.5154703777 +20,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,60.0,1.0,2.855582091304104,2.855582091304104,dB,hcp,3.5869070752999996 +21,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,62.0,1.0,0.22929856041256655,0.22929856041256655,dB,hcp,3.4953200677 +22,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,34.0,1.0,2.8261428251841783,2.8261428251841783,dB,hcp,3.5858804328 +23,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,16.0,1.0,2.9350311058065537,2.9350311058065537,dB,hcp,3.5896777195999996 +24,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,10.0,1.0,1.3200430578892095,1.3200430578892095,dB,hcp,3.5333578588999996 +25,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,32.0,1.0,2.7160511288827878,2.7160511288827878,dB,hcp,3.582041179 +26,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,22.0,1.0,2.6262745212870744,2.6262745212870744,dB,hcp,3.5789103781000002 +27,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,52.0,1.0,2.763229984324888,2.763229984324888,dB,hcp,3.5836864584 +28,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,56.0,1.0,2.696040127235232,2.696040127235232,dB,hcp,3.5813433306 +29,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,18.0,1.0,2.7221448161689086,2.7221448161689086,dB,hcp,3.5822536856 +30,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,8.0,1.0,2.2828988732921216,2.2828988732921216,dB,hcp,3.5669357577999996 +31,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,20.0,1.0,2.7336579745763845,2.7336579745763845,dB,hcp,3.5826551867000003 +32,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,54.0,1.0,0.4480211479795849,0.4480211479795849,dB,hcp,3.5029476323 +33,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,64.0,1.0,0.4554181527695994,0.4554181527695994,dB,hcp,3.5032055898000003 +34,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,3.48732368469407,0.00861043970188711,12.0,1.0,2.1705565083664022,2.1705565083664022,dB,hcp,3.5630180158999996 +0,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,50.0,1.0,0.004675224558827164,0.004675224558827164,v0,hcp,48.383039501199995 +1,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,58.0,1.0,0.004577691608044496,0.004577691608044496,v0,hcp,48.382992314 +2,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,62.0,1.0,0.000919376491758451,0.000919376491758451,v0,hcp,48.3812223927 +3,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,54.0,1.0,0.0008091298139249768,0.0008091298139249768,v0,hcp,48.3811690545 +4,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,64.0,1.0,0.00022820798092954678,0.00022820798092954678,v0,hcp,48.380888 +5,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,24.0,1.0,0.004846071544173899,0.004846071544173899,v0,hcp,48.3831221583 +6,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,44.0,1.0,0.004971682588525261,0.004971682588525261,v0,hcp,48.383182929899995 +7,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,48.0,1.0,0.004999270198038288,0.004999270198038288,v0,hcp,48.383196276999996 +8,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,42.0,1.0,0.0045327437980278345,0.0045327437980278345,v0,hcp,48.3829705679 +9,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,28.0,1.0,0.005855916619694887,0.005855916619694887,v0,hcp,48.3836107292 +10,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,26.0,1.0,0.004251833885515663,0.004251833885515663,v0,hcp,48.3828346615 +11,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,14.0,1.0,0.008724483164281305,0.008724483164281305,v0,hcp,48.38499856399999 +12,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,40.0,1.0,0.005115589328926674,0.005115589328926674,v0,hcp,48.38325255310001 +13,TetraBloechl,allKp_with_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,8.0,1.0,0.3326079263450149,0.3326079263450149,v0,hcp,48.5416958923 +14,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,46.0,1.0,0.005125410791553989,0.005125410791553989,v0,hcp,48.3832573048 +15,TetraBloechl,allKp_with_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,4.0,1.0,0.757116233208895,0.757116233208895,v0,hcp,48.7470763121 +16,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,36.0,1.0,0.0049599266799086345,0.0049599266799086345,v0,hcp,48.38317724229999 +17,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,38.0,1.0,0.005461277861266407,0.005461277861266407,v0,hcp,48.3834197999 +18,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,30.0,1.0,0.005191939900020162,0.005191939900020162,v0,hcp,48.3832894921 +19,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,6.0,1.0,0.052095720571647325,-0.052095720571647325,v0,hcp,48.355573276499996 +20,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,60.0,1.0,0.0048451875154008495,0.0048451875154008495,v0,hcp,48.3831217306 +21,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,62.0,1.0,0.000919376491758451,0.000919376491758451,v0,hcp,48.3812223927 +22,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,34.0,1.0,0.004094339724010972,0.004094339724010972,v0,hcp,48.3827584646 +23,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,16.0,1.0,0.0007572182878053205,0.0007572182878053205,v0,hcp,48.3811439393 +24,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,10.0,1.0,0.006631875830550225,0.006631875830550225,v0,hcp,48.3839861443 +25,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,32.0,1.0,0.005039184604053037,0.005039184604053037,v0,hcp,48.3832155879 +26,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,22.0,1.0,0.0070341748627078616,0.0070341748627078616,v0,hcp,48.3841807797 +27,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,52.0,1.0,0.004871712512789013,0.004871712512789013,v0,hcp,48.383134563599995 +28,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,56.0,1.0,0.005058211995647034,0.005058211995647034,v0,hcp,48.383224793500005 +29,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,18.0,1.0,0.002584551050963977,0.002584551050963977,v0,hcp,48.3820280171 +30,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,8.0,1.0,0.009369729924559887,0.009369729924559887,v0,hcp,48.3853107394 +31,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,20.0,1.0,0.005580391283723877,0.005580391283723877,v0,hcp,48.3834774279 +32,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,54.0,1.0,0.0008091298139249768,0.0008091298139249768,v0,hcp,48.3811690545 +33,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,64.0,1.0,0.00022820798092954678,0.00022820798092954678,v0,hcp,48.380888 +34,TetraBloechl,allKp_without_spin,VASP,Sc,PBE,48.3807775912043,0.000363421015361057,12.0,1.0,0.015576787664259148,0.015576787664259148,v0,hcp,48.3883137622 +0,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,4.0,1.0,174479.56053424475,-174479.56053424475,B,bcc,-110452.3815791365 +1,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,6.0,1.0,997878.6249191432,-997878.6249191432,B,bcc,-631995.0863130704 +2,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,20.0,1.0,5.757337643806803,-5.757337643806803,B,bcc,59.693501186199995 +3,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,22.0,1.0,64.48576022498493,-64.48576022498493,B,bcc,22.4947944077 +4,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,26.0,1.0,22.538704446953627,-22.538704446953627,B,bcc,49.06414804479999 +5,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,28.0,1.0,44.15565783197594,44.15565783197594,B,bcc,91.3084978358 +6,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,30.0,1.0,5801.811286230542,-5801.811286230542,B,bcc,-3611.5392993853 +7,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,32.0,1.0,30.75116100838559,-30.75116100838559,B,bcc,43.8623607307 +8,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,34.0,1.0,61.72064875027662,-61.72064875027662,B,bcc,24.246221850100003 +9,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,38.0,1.0,70.05141487133858,-70.05141487133858,B,bcc,18.9694970113 +10,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,42.0,1.0,52.41864731943179,-52.41864731943179,B,bcc,30.1381291834 +11,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,46.0,1.0,38.162440582075966,-38.162440582075966,B,bcc,39.168040611100004 +12,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,50.0,1.0,42.71993038189344,-42.71993038189344,B,bcc,36.2813169557 +13,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,54.0,1.0,50.168590837218225,-50.168590837218225,B,bcc,31.563319706799998 +14,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,56.0,1.0,70.79913952861466,-70.79913952861466,B,bcc,18.4958866357 +15,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,60.0,1.0,1200210.92398107,-1200210.92398107,B,bcc,-760152.7914552575 +16,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,62.0,1.0,1108398.6320494874,-1108398.6320494874,B,bcc,-701998.69202403 +17,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,66.0,1.0,78.59997005424177,-78.59997005424177,B,bcc,13.5548241212 +18,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,68.0,1.0,1151490.6543401857,-1151490.6543401857,B,bcc,-729293.2698661055 +19,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,70.0,1.0,1069805.6441932558,-1069805.6441932558,B,bcc,-677553.8120856019 +20,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,4.0,1.0,174479.56053424475,-174479.56053424475,B,bcc,-110452.3815791365 +21,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,6.0,1.0,997878.6249191432,-997878.6249191432,B,bcc,-631995.0863130704 +22,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,20.0,1.0,5.757337643806803,-5.757337643806803,B,bcc,59.693501186199995 +23,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,22.0,1.0,64.48576022498493,-64.48576022498493,B,bcc,22.4947944077 +24,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,26.0,1.0,22.538704446953627,-22.538704446953627,B,bcc,49.06414804479999 +25,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,28.0,1.0,44.15565783197594,44.15565783197594,B,bcc,91.3084978358 +26,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,30.0,1.0,5801.811286230542,-5801.811286230542,B,bcc,-3611.5392993853 +27,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,32.0,1.0,30.75116100838559,-30.75116100838559,B,bcc,43.8623607307 +28,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,34.0,1.0,61.72064875027662,-61.72064875027662,B,bcc,24.246221850100003 +29,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,38.0,1.0,70.05141487133858,-70.05141487133858,B,bcc,18.9694970113 +30,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,42.0,1.0,52.41864731943179,-52.41864731943179,B,bcc,30.1381291834 +31,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,46.0,1.0,38.162440582075966,-38.162440582075966,B,bcc,39.168040611100004 +32,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,50.0,1.0,42.71993038189344,-42.71993038189344,B,bcc,36.2813169557 +33,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,54.0,1.0,50.168590837218225,-50.168590837218225,B,bcc,31.563319706799998 +34,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,56.0,1.0,70.79913952861466,-70.79913952861466,B,bcc,18.4958866357 +35,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,60.0,1.0,1200210.92398107,-1200210.92398107,B,bcc,-760152.7914552575 +36,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,62.0,1.0,1108398.6320494874,-1108398.6320494874,B,bcc,-701998.69202403 +37,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,66.0,1.0,78.59997005424177,-78.59997005424177,B,bcc,13.5548241212 +38,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,68.0,1.0,1151490.6543401857,-1151490.6543401857,B,bcc,-729293.2698661055 +39,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,63.3402109976334,0.0006671162487011928,70.0,1.0,1069805.6441932558,-1069805.6441932558,B,bcc,-677553.8120856019 +0,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,4.0,1.0,0.5373540084702001,-0.5373540084702001,E0,bcc,-9.8924485204 +1,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,6.0,1.0,0.14035572364562404,0.14035572364562404,E0,bcc,-9.9598528064 +2,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,14.0,1.0,472.5471949898761,-472.5471949898761,E0,bcc,37.0531460441 +3,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,16.0,1.0,965.7929357754739,-965.7929357754739,E0,bcc,86.11084051809998 +4,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,20.0,1.0,123.22397881509971,123.22397881509971,E0,bcc,-22.201618476300002 +5,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,28.0,1.0,114.3533048124504,114.3533048124504,E0,bcc,-21.319350716 +6,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,30.0,1.0,663.2690999803634,-663.2690999803634,E0,bcc,56.022142977799994 +7,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,32.0,1.0,127.87390630892408,127.87390630892408,E0,bcc,-22.664095297600003 +8,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,34.0,1.0,134.38868955694502,134.38868955694502,E0,bcc,-23.312048680100002 +9,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,40.0,1.0,1420.8242808158147,-1420.8242808158147,E0,bcc,131.3677720134 +10,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,44.0,1.0,958.6608368172083,-958.6608368172083,E0,bcc,85.4014895745 +11,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,50.0,1.0,130.23800028256508,130.23800028256508,E0,bcc,-22.8992255588 +12,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,54.0,1.0,131.81544780208642,131.81544780208642,E0,bcc,-23.056116804000002 +13,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,60.0,1.0,0.10065946781307283,0.10065946781307283,E0,bcc,-9.9559046592 +14,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,62.0,1.0,0.12528088447873845,0.12528088447873845,E0,bcc,-9.958353479 +15,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,68.0,1.0,0.060255097598511574,0.060255097598511574,E0,bcc,-9.9518860837 +16,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,70.0,1.0,0.08883635570857465,0.08883635570857465,E0,bcc,-9.9547287451 +17,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,4.0,1.0,0.5373540084702001,-0.5373540084702001,E0,bcc,-9.8924485204 +18,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,6.0,1.0,0.14035572364562404,0.14035572364562404,E0,bcc,-9.9598528064 +19,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,14.0,1.0,472.5471949898761,-472.5471949898761,E0,bcc,37.0531460441 +20,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,16.0,1.0,965.7929357754739,-965.7929357754739,E0,bcc,86.11084051809998 +21,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,20.0,1.0,123.22397881509971,123.22397881509971,E0,bcc,-22.201618476300002 +22,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,28.0,1.0,114.3533048124504,114.3533048124504,E0,bcc,-21.319350716 +23,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,30.0,1.0,663.2690999803634,-663.2690999803634,E0,bcc,56.022142977799994 +24,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,32.0,1.0,127.87390630892408,127.87390630892408,E0,bcc,-22.664095297600003 +25,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,34.0,1.0,134.38868955694502,134.38868955694502,E0,bcc,-23.312048680100002 +26,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,40.0,1.0,1420.8242808158147,-1420.8242808158147,E0,bcc,131.3677720134 +27,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,44.0,1.0,958.6608368172083,-958.6608368172083,E0,bcc,85.4014895745 +28,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,50.0,1.0,130.23800028256508,130.23800028256508,E0,bcc,-22.8992255588 +29,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,54.0,1.0,131.81544780208642,131.81544780208642,E0,bcc,-23.056116804000002 +30,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,60.0,1.0,0.10065946781307283,0.10065946781307283,E0,bcc,-9.9559046592 +31,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,62.0,1.0,0.12528088447873845,0.12528088447873845,E0,bcc,-9.958353479 +32,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,68.0,1.0,0.060255097598511574,0.060255097598511574,E0,bcc,-9.9518860837 +33,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-9.945893176059721,0.0150641506767084,70.0,1.0,0.08883635570857465,0.08883635570857465,E0,bcc,-9.9547287451 +0,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,4.0,1.0,3094.031747421919,3094.031747421919,dB,bcc,-349.72870021 +1,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,6.0,1.0,17641.45121541277,17641.45121541277,dB,bcc,-1942.5901694351 +2,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,12.0,1.0,131.7379058851252,-131.7379058851252,dB,bcc,3.4751240595999997 +3,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,20.0,1.0,129.02509584648504,-129.02509584648504,dB,bcc,3.1780864582999997 +4,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,22.0,1.0,133.29948363707285,-133.29948363707285,dB,bcc,3.6461081325999998 +5,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,26.0,1.0,129.95999060523678,-129.95999060523678,dB,bcc,3.2804522313 +6,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,28.0,1.0,125.82678648996088,-125.82678648996088,dB,bcc,2.8278893837 +7,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,30.0,1.0,6.776610986646867,6.776610986646867,dB,bcc,-11.691444646199999 +8,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,32.0,1.0,130.73089095944084,-130.73089095944084,dB,bcc,3.3648615297 +9,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,34.0,1.0,133.09429104635834,-133.09429104635834,dB,bcc,3.6236406859 +10,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,38.0,1.0,133.78724269720726,-133.78724269720726,dB,bcc,3.6995150351 +11,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,42.0,1.0,132.29398412539686,-132.29398412539686,dB,bcc,3.5360115321 +12,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,46.0,1.0,130.81435837068574,-130.81435837068574,dB,bcc,3.3740007467 +13,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,50.0,1.0,131.59912746265573,-131.59912746265573,dB,bcc,3.4599285947000005 +14,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,54.0,1.0,132.13955826836516,-132.13955826836516,dB,bcc,3.5191027602 +15,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,56.0,1.0,133.8470900568034,-133.8470900568034,dB,bcc,3.7060679879 +16,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,60.0,1.0,21630.52954193661,21630.52954193661,dB,bcc,-2379.3720452875 +17,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,62.0,1.0,19968.96625234281,19968.96625234281,dB,bcc,-2197.4401123769 +18,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,66.0,1.0,134.49318701298458,-134.49318701298458,dB,bcc,3.7768120088 +19,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,68.0,1.0,19901.953238430826,19901.953238430826,dB,bcc,-2190.1025603092003 +20,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,70.0,1.0,18853.409747042642,18853.409747042642,dB,bcc,-2075.2928835886 +21,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,4.0,1.0,3094.031747421919,3094.031747421919,dB,bcc,-349.72870021 +22,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,6.0,1.0,17641.45121541277,17641.45121541277,dB,bcc,-1942.5901694351 +23,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,12.0,1.0,131.7379058851252,-131.7379058851252,dB,bcc,3.4751240595999997 +24,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,20.0,1.0,129.02509584648504,-129.02509584648504,dB,bcc,3.1780864582999997 +25,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,22.0,1.0,133.29948363707285,-133.29948363707285,dB,bcc,3.6461081325999998 +26,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,26.0,1.0,129.95999060523678,-129.95999060523678,dB,bcc,3.2804522313 +27,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,28.0,1.0,125.82678648996088,-125.82678648996088,dB,bcc,2.8278893837 +28,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,30.0,1.0,6.776610986646867,6.776610986646867,dB,bcc,-11.691444646199999 +29,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,32.0,1.0,130.73089095944084,-130.73089095944084,dB,bcc,3.3648615297 +30,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,34.0,1.0,133.09429104635834,-133.09429104635834,dB,bcc,3.6236406859 +31,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,38.0,1.0,133.78724269720726,-133.78724269720726,dB,bcc,3.6995150351 +32,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,42.0,1.0,132.29398412539686,-132.29398412539686,dB,bcc,3.5360115321 +33,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,46.0,1.0,130.81435837068574,-130.81435837068574,dB,bcc,3.3740007467 +34,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,50.0,1.0,131.59912746265573,-131.59912746265573,dB,bcc,3.4599285947000005 +35,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,54.0,1.0,132.13955826836516,-132.13955826836516,dB,bcc,3.5191027602 +36,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,56.0,1.0,133.8470900568034,-133.8470900568034,dB,bcc,3.7060679879 +37,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,60.0,1.0,21630.52954193661,21630.52954193661,dB,bcc,-2379.3720452875 +38,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,62.0,1.0,19968.96625234281,19968.96625234281,dB,bcc,-2197.4401123769 +39,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,66.0,1.0,134.49318701298458,-134.49318701298458,dB,bcc,3.7768120088 +40,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,68.0,1.0,19901.953238430826,19901.953238430826,dB,bcc,-2190.1025603092003 +41,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-10.9494434578581,3.04199530583284e-05,70.0,1.0,18853.409747042642,18853.409747042642,dB,bcc,-2075.2928835886 +0,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,4.0,2.0,1.116243580686967,1.116243580686967,v0,bcc,14.6014594548 +1,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,6.0,2.0,0.15860863147535312,0.15860863147535312,v0,bcc,14.463174374300001 +2,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,14.0,2.0,185.06092145501952,185.06092145501952,v0,bcc,41.1635691693 +3,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,16.0,2.0,374.404164317843,374.404164317843,v0,bcc,68.5052462906 +4,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,20.0,2.0,99.99999696473834,-99.99999696473834,v0,bcc,4.383e-07 +5,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,28.0,2.0,99.99999522515881,-99.99999522515881,v0,bcc,6.895e-07 +6,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,30.0,2.0,266.0274328135751,266.0274328135751,v0,bcc,52.855352714 +7,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,32.0,2.0,99.99996455191143,-99.99996455191143,v0,bcc,5.1188e-06 +8,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,34.0,2.0,99.99998693514813,-99.99998693514813,v0,bcc,1.8865999999999999e-06 +9,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,40.0,2.0,531.5646410469861,531.5646410469861,v0,bcc,91.1996448125 +10,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,44.0,2.0,372.72033836342837,372.72033836342837,v0,bcc,68.262097262 +11,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,50.0,2.0,99.99998543240622,-99.99998543240622,v0,bcc,2.1036e-06 +12,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,54.0,2.0,99.99997142643623,-99.99997142643623,v0,bcc,4.1261e-06 +13,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,60.0,2.0,0.015895713537657702,0.015895713537657702,v0,bcc,14.4425662424 +14,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,62.0,2.0,0.010524218725618886,0.010524218725618886,v0,bcc,14.441790584000001 +15,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,68.0,2.0,0.009214885252192924,0.009214885252192924,v0,bcc,14.4416015127 +16,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,70.0,2.0,0.006343881625825729,0.006343881625825729,v0,bcc,14.441186932 +17,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,4.0,2.0,1.116243580686967,1.116243580686967,v0,bcc,14.6014594548 +18,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,6.0,2.0,0.15860863147535312,0.15860863147535312,v0,bcc,14.463174374300001 +19,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,14.0,2.0,185.06092145501952,185.06092145501952,v0,bcc,41.1635691693 +20,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,16.0,2.0,374.404164317843,374.404164317843,v0,bcc,68.5052462906 +21,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,20.0,2.0,99.99999696473834,-99.99999696473834,v0,bcc,4.383e-07 +22,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,28.0,2.0,99.99999522515881,-99.99999522515881,v0,bcc,6.895e-07 +23,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,30.0,2.0,266.0274328135751,266.0274328135751,v0,bcc,52.855352714 +24,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,32.0,2.0,99.99996455191143,-99.99996455191143,v0,bcc,5.1188e-06 +25,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,34.0,2.0,99.99998693514813,-99.99998693514813,v0,bcc,1.8865999999999999e-06 +26,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,40.0,2.0,531.5646410469861,531.5646410469861,v0,bcc,91.1996448125 +27,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,44.0,2.0,372.72033836342837,372.72033836342837,v0,bcc,68.262097262 +28,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,50.0,2.0,99.99998543240622,-99.99998543240622,v0,bcc,2.1036e-06 +29,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,54.0,2.0,99.99997142643623,-99.99997142643623,v0,bcc,4.1261e-06 +30,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,60.0,2.0,0.015895713537657702,0.015895713537657702,v0,bcc,14.4425662424 +31,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,62.0,2.0,0.010524218725618886,0.010524218725618886,v0,bcc,14.441790584000001 +32,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,68.0,2.0,0.009214885252192924,0.009214885252192924,v0,bcc,14.4416015127 +33,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,14.440270858310301,0.0035799189888421103,70.0,2.0,0.006343881625825729,0.006343881625825729,v0,bcc,14.441186932 +0,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,6.0,1.0,0.35873920427072364,-0.35873920427072364,B,hcp,302.7490552786 +1,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,16.0,1.0,0.0338097438736761,0.0338097438736761,B,hcp,303.941772254 +2,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,12.0,1.0,0.2337378298304645,-0.2337378298304645,B,hcp,303.128858261 +3,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,44.0,1.0,0.012384656854641204,0.012384656854641204,B,hcp,303.8766744742 +4,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,14.0,1.0,0.10503448836418253,0.10503448836418253,B,hcp,304.1581808375 +5,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,30.0,1.0,0.013813242374085264,0.013813242374085264,B,hcp,303.8810150748 +6,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,66.0,1.0,0.011917222361571351,0.011917222361571351,B,hcp,303.8752542257 +7,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,24.0,1.0,0.012447923674059651,0.012447923674059651,B,hcp,303.87686670349996 +8,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,58.0,1.0,0.009114652027476857,-0.009114652027476857,B,hcp,303.8113511794 +9,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,54.0,1.0,0.006997533288198557,0.006997533288198557,B,hcp,303.8603062894 +10,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,16.0,1.0,0.0338097438736761,0.0338097438736761,B,hcp,303.941772254 +11,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,36.0,1.0,0.032034998926369025,0.032034998926369025,B,hcp,303.9363798859 +12,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,40.0,1.0,0.005097446122306449,0.005097446122306449,B,hcp,303.8545330827 +13,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,44.0,1.0,0.012384656854641204,0.012384656854641204,B,hcp,303.8766744742 +14,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,46.0,1.0,0.021936392378010768,0.021936392378010768,B,hcp,303.9056963762 +15,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,34.0,1.0,0.011346639426870886,-0.011346639426870886,B,hcp,303.8045695302 +16,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,42.0,1.0,0.014196355663502162,-0.014196355663502162,B,hcp,303.79591097959997 +17,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,64.0,1.0,0.002251904497268465,0.002251904497268465,B,hcp,303.84588721619997 +18,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,18.0,1.0,0.03268209053358713,-0.03268209053358713,B,hcp,303.7397440993 +19,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,20.0,1.0,0.03647603203904505,0.03647603203904505,B,hcp,303.94987347849997 +20,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,56.0,1.0,0.0026413223220405845,0.0026413223220405845,B,hcp,303.8470704196 +21,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,24.0,1.0,0.012447923674059651,0.012447923674059651,B,hcp,303.87686670349996 +22,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,58.0,1.0,0.009114652027476857,-0.009114652027476857,B,hcp,303.8113511794 +23,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,54.0,1.0,0.006997533288198557,0.006997533288198557,B,hcp,303.8603062894 +24,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,22.0,1.0,0.025031328566478144,-0.025031328566478144,B,hcp,303.7629901014 +25,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,56.0,1.0,0.0026413223220405845,0.0026413223220405845,B,hcp,303.8470704196 +26,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,20.0,1.0,0.03647603203904505,0.03647603203904505,B,hcp,303.94987347849997 +27,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,28.0,1.0,0.014371509584189762,-0.014371509584189762,B,hcp,303.7953787936 +28,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,8.0,1.0,0.002693785493768012,0.002693785493768012,B,hcp,303.8472298232 +29,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,50.0,1.0,0.00028971083022716224,0.00028971083022716224,B,hcp,303.8399253057 +30,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,32.0,1.0,0.016289589809519448,0.016289589809519448,B,hcp,303.8885391852 +31,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,28.0,1.0,0.014371509584189762,-0.014371509584189762,B,hcp,303.7953787936 +32,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,46.0,1.0,0.021936392378010768,0.021936392378010768,B,hcp,303.9056963762 +33,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,10.0,1.0,0.19059254350363156,0.19059254350363156,B,hcp,304.4181396152 +34,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,8.0,1.0,0.002693785493768012,0.002693785493768012,B,hcp,303.8472298232 +35,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,60.0,1.0,0.004337247050590011,0.004337247050590011,B,hcp,303.8522233011 +36,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,62.0,1.0,0.004684421805493936,-0.004684421805493936,B,hcp,303.82481194860003 +37,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,64.0,1.0,0.002251904497268465,0.002251904497268465,B,hcp,303.84588721619997 +38,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,4.0,1.0,0.2852526628611185,0.2852526628611185,B,hcp,304.7057540179 +39,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,36.0,1.0,0.032034998926369025,0.032034998926369025,B,hcp,303.9363798859 +40,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,26.0,1.0,0.01622786364133427,0.01622786364133427,B,hcp,303.888351637 +41,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,62.0,1.0,0.004684421805493936,-0.004684421805493936,B,hcp,303.82481194860003 +42,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,60.0,1.0,0.004337247050590011,0.004337247050590011,B,hcp,303.8522233011 +43,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,48.0,1.0,0.003983751040934608,0.003983751040934608,B,hcp,303.8511492422 +44,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,4.0,1.0,0.2840388982511834,0.2840388982511834,B,hcp,304.7020661271 +45,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,52.0,1.0,0.002868286239688167,0.002868286239688167,B,hcp,303.8477600246 +46,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,38.0,1.0,0.0010604717769057373,0.0010604717769057373,B,hcp,303.8422671784 +47,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,6.0,1.0,0.35873920427072364,-0.35873920427072364,B,hcp,302.7490552786 +48,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,50.0,1.0,0.00028971083022716224,0.00028971083022716224,B,hcp,303.8399253057 +49,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,32.0,1.0,0.016289589809519448,0.016289589809519448,B,hcp,303.8885391852 +50,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,70.0,1.0,0.0024130145020513807,0.0024130145020513807,B,hcp,303.8463767313 +51,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,30.0,1.0,0.013813242374085264,0.013813242374085264,B,hcp,303.8810150748 +52,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,52.0,1.0,0.002868286239688167,0.002868286239688167,B,hcp,303.8477600246 +53,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,68.0,1.0,0.003957466058374167,-0.003957466058374167,B,hcp,303.827020724 +54,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,42.0,1.0,0.014196355663502162,-0.014196355663502162,B,hcp,303.79591097959997 +55,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,26.0,1.0,0.01622786364133427,0.01622786364133427,B,hcp,303.888351637 +56,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,48.0,1.0,0.003983751040934608,0.003983751040934608,B,hcp,303.8511492422 +57,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,10.0,1.0,0.19059254350363156,0.19059254350363156,B,hcp,304.4181396152 +58,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,22.0,1.0,0.025031328566478144,-0.025031328566478144,B,hcp,303.7629901014 +59,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,18.0,1.0,0.03268209053358713,-0.03268209053358713,B,hcp,303.7397440993 +60,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,34.0,1.0,0.011346639426870886,-0.011346639426870886,B,hcp,303.8045695302 +61,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,12.0,1.0,0.2334361370049561,-0.2334361370049561,B,hcp,303.1297749216 +62,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,38.0,1.0,0.0010604717769057373,0.0010604717769057373,B,hcp,303.8422671784 +63,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,14.0,1.0,0.10503448836418253,0.10503448836418253,B,hcp,304.1581808375 +64,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,303.83904505108,0.005141241323935421,40.0,1.0,0.005097446122306449,0.005097446122306449,B,hcp,303.8545330827 +0,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,6.0,1.0,0.1810499114455881,-0.1810499114455881,E0,hcp,-20.7124973582 +1,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,16.0,1.0,0.007062423115178289,-0.007062423115178289,E0,hcp,-20.7485998757 +2,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,12.0,1.0,0.01537441477549664,-0.01537441477549664,E0,hcp,-20.746875132 +3,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,44.0,1.0,8.971061151529135e-05,-8.971061151529135e-05,E0,hcp,-20.7500467181 +4,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,14.0,1.0,0.005929297425080846,0.005929297425080846,E0,hcp,-20.751295666199997 +5,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,30.0,1.0,0.0010446395518419463,0.0010446395518419463,E0,hcp,-20.7502820965 +6,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,66.0,1.0,2.1140706916585755e-05,-2.1140706916585755e-05,E0,hcp,-20.7500609464 +7,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,24.0,1.0,0.0009940392292245297,0.0009940392292245297,E0,hcp,-20.7502715969 +8,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,58.0,1.0,8.088217891641265e-06,-8.088217891641265e-06,E0,hcp,-20.7500636548 +9,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,54.0,1.0,7.575448430739118e-06,-7.575448430739118e-06,E0,hcp,-20.7500637612 +10,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,16.0,1.0,0.007062423115178289,-0.007062423115178289,E0,hcp,-20.7485998757 +11,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,36.0,1.0,0.00032261772879891545,0.00032261772879891545,E0,hcp,-20.7501322765 +12,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,40.0,1.0,7.52629195493913e-06,-7.52629195493913e-06,E0,hcp,-20.7500637714 +13,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,44.0,1.0,8.971061151529135e-05,-8.971061151529135e-05,E0,hcp,-20.7500467181 +14,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,46.0,1.0,0.00013266507386087308,0.00013266507386087308,E0,hcp,-20.7500928612 +15,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,34.0,1.0,0.00043351145672220447,-0.00043351145672220447,E0,hcp,-20.749975379200002 +16,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,42.0,1.0,1.9108804900251997e-05,1.9108804900251997e-05,E0,hcp,-20.7500692982 +17,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,64.0,1.0,3.332707338946147e-05,3.332707338946147e-05,E0,hcp,-20.7500722485 +18,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,18.0,1.0,0.0014903012811719946,0.0014903012811719946,E0,hcp,-20.750374571600002 +19,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,20.0,1.0,0.0010702881457745508,0.0010702881457745508,E0,hcp,-20.7502874186 +20,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,56.0,1.0,4.29131684883599e-05,-4.29131684883599e-05,E0,hcp,-20.7500564286 +21,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,24.0,1.0,0.0009940392292245297,0.0009940392292245297,E0,hcp,-20.7502715969 +22,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,58.0,1.0,8.088217891641265e-06,-8.088217891641265e-06,E0,hcp,-20.7500636548 +23,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,54.0,1.0,7.575448430739118e-06,-7.575448430739118e-06,E0,hcp,-20.7500637612 +24,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,22.0,1.0,0.0034042804162761147,-0.0034042804162761147,E0,hcp,-20.7493589427 +25,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,56.0,1.0,4.29131684883599e-05,-4.29131684883599e-05,E0,hcp,-20.7500564286 +26,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,20.0,1.0,0.0010702881457745508,0.0010702881457745508,E0,hcp,-20.7502874186 +27,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,28.0,1.0,0.0016924785771052953,-0.0016924785771052953,E0,hcp,-20.7497141427 +28,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,8.0,1.0,0.0046146361234441005,-0.0046146361234441005,E0,hcp,-20.7491077931 +29,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,50.0,1.0,0.00010195587415932785,-0.00010195587415932785,E0,hcp,-20.7500441772 +30,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,32.0,1.0,0.00011859919524921245,-0.00011859919524921245,E0,hcp,-20.7500407237 +31,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,28.0,1.0,0.0016924785771052953,-0.0016924785771052953,E0,hcp,-20.7497141427 +32,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,46.0,1.0,0.00013266507386087308,0.00013266507386087308,E0,hcp,-20.7500928612 +33,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,10.0,1.0,0.017414122468977115,0.017414122468977115,E0,hcp,-20.7536787749 +34,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,8.0,1.0,0.0046146361234441005,-0.0046146361234441005,E0,hcp,-20.7491077931 +35,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,60.0,1.0,5.749328890356442e-06,5.749328890356442e-06,E0,hcp,-20.7500665261 +36,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,62.0,1.0,5.1093383705220754e-05,-5.1093383705220754e-05,E0,hcp,-20.7500547312 +37,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,64.0,1.0,3.332707338946147e-05,3.332707338946147e-05,E0,hcp,-20.7500722485 +38,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,4.0,1.0,0.38077764441263134,0.38077764441263134,E0,hcp,-20.8290769431 +39,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,36.0,1.0,0.00032261772879891545,0.00032261772879891545,E0,hcp,-20.7501322765 +40,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,26.0,1.0,0.0006549386101689607,0.0006549386101689607,E0,hcp,-20.7502012333 +41,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,62.0,1.0,5.1093383705220754e-05,-5.1093383705220754e-05,E0,hcp,-20.7500547312 +42,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,60.0,1.0,5.749328890356442e-06,5.749328890356442e-06,E0,hcp,-20.7500665261 +43,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,48.0,1.0,3.88394463718628e-05,-3.88394463718628e-05,E0,hcp,-20.7500572739 +44,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,4.0,1.0,0.3807762270677075,0.3807762270677075,E0,hcp,-20.829076649 +45,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,52.0,1.0,7.61679023489136e-05,7.61679023489136e-05,E0,hcp,-20.750081138 +46,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,38.0,1.0,7.468367087503459e-05,-7.468367087503459e-05,E0,hcp,-20.7500498362 +47,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,6.0,1.0,0.1810499114455881,-0.1810499114455881,E0,hcp,-20.7124973582 +48,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,50.0,1.0,0.00010195587415932785,-0.00010195587415932785,E0,hcp,-20.7500441772 +49,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,32.0,1.0,0.00011859919524921245,-0.00011859919524921245,E0,hcp,-20.7500407237 +50,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,70.0,1.0,3.102924929726482e-05,3.102924929726482e-05,E0,hcp,-20.7500717717 +51,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,30.0,1.0,0.0010446395518419463,0.0010446395518419463,E0,hcp,-20.7502820965 +52,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,52.0,1.0,7.61679023489136e-05,7.61679023489136e-05,E0,hcp,-20.750081138 +53,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,68.0,1.0,4.327943239145022e-05,-4.327943239145022e-05,E0,hcp,-20.7500563526 +54,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,42.0,1.0,1.9108804900251997e-05,1.9108804900251997e-05,E0,hcp,-20.7500692982 +55,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,26.0,1.0,0.0006549386101689607,0.0006549386101689607,E0,hcp,-20.7502012333 +56,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,48.0,1.0,3.88394463718628e-05,-3.88394463718628e-05,E0,hcp,-20.7500572739 +57,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,10.0,1.0,0.017414122468977115,0.017414122468977115,E0,hcp,-20.7536787749 +58,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,22.0,1.0,0.0034042804162761147,-0.0034042804162761147,E0,hcp,-20.7493589427 +59,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,18.0,1.0,0.0014903012811719946,0.0014903012811719946,E0,hcp,-20.750374571600002 +60,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,34.0,1.0,0.00043351145672220447,-0.00043351145672220447,E0,hcp,-20.749975379200002 +61,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,12.0,1.0,0.01537367646455854,-0.01537367646455854,E0,hcp,-20.7468752852 +62,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,38.0,1.0,7.468367087503459e-05,-7.468367087503459e-05,E0,hcp,-20.7500498362 +63,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,14.0,1.0,0.005929297425080846,0.005929297425080846,E0,hcp,-20.751295666199997 +64,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,-20.7500653331105,2.83390723566942e-06,40.0,1.0,7.52629195493913e-06,-7.52629195493913e-06,E0,hcp,-20.7500637714 +0,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,6.0,1.0,1.1334626451594731,-1.1334626451594731,dB,hcp,4.5839965855 +1,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,16.0,1.0,0.13748501283956316,-0.13748501283956316,dB,hcp,4.6301755879 +2,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,12.0,1.0,2.6220408482425395,-2.6220408482425395,dB,hcp,4.5149779106 +3,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,44.0,1.0,0.09232600166743284,-0.09232600166743284,dB,hcp,4.6322694081 +4,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,14.0,1.0,1.2700460327910628,1.2700460327910628,dB,hcp,4.6954364707 +5,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,30.0,1.0,0.03417598388044486,0.03417598388044486,dB,hcp,4.6381347361000005 +6,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,66.0,1.0,0.008578040902987891,-0.008578040902987891,dB,hcp,4.6361524243000005 +7,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,24.0,1.0,0.12212870451405865,0.12212870451405865,dB,hcp,4.6422127081 +8,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,58.0,1.0,0.05222761515017189,-0.05222761515017189,dB,hcp,4.6341285899 +9,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,54.0,1.0,0.06954194234391474,0.06954194234391474,dB,hcp,4.639774496499999 +10,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,16.0,1.0,0.13748501283956316,-0.13748501283956316,dB,hcp,4.6301755879 +11,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,36.0,1.0,0.08147928977159699,0.08147928977159699,dB,hcp,4.6403279776 +12,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,40.0,1.0,0.021861556524019624,0.021861556524019624,dB,hcp,4.6375637715 +13,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,44.0,1.0,0.09232600166743284,-0.09232600166743284,dB,hcp,4.6322694081 +14,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,46.0,1.0,0.08096635021020344,0.08096635021020344,dB,hcp,4.6403041949 +15,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,34.0,1.0,0.14927767295051872,-0.14927767295051872,dB,hcp,4.629628815299999 +16,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,42.0,1.0,0.10737472059652277,-0.10737472059652277,dB,hcp,4.6315716667 +17,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,64.0,1.0,0.027517615264810023,0.027517615264810023,dB,hcp,4.6378260175 +18,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,18.0,1.0,0.11963618616192855,-0.11963618616192855,dB,hcp,4.6310031576999995 +19,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,20.0,1.0,0.002944465762043884,0.002944465762043884,dB,hcp,4.6366866711000005 +20,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,56.0,1.0,0.027058114141928984,0.027058114141928984,dB,hcp,4.6378047125 +21,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,24.0,1.0,0.12212870451405865,0.12212870451405865,dB,hcp,4.6422127081 +22,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,58.0,1.0,0.05222761515017189,-0.05222761515017189,dB,hcp,4.6341285899 +23,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,54.0,1.0,0.06954194234391474,0.06954194234391474,dB,hcp,4.639774496499999 +24,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,22.0,1.0,0.5047735150884352,-0.5047735150884352,dB,hcp,4.6131460723 +25,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,56.0,1.0,0.027058114141928984,0.027058114141928984,dB,hcp,4.6378047125 +26,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,20.0,1.0,0.002944465762043884,0.002944465762043884,dB,hcp,4.6366866711000005 +27,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,28.0,1.0,0.029300026698648483,0.029300026698648483,dB,hcp,4.6379086599 +28,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,8.0,1.0,0.4360605583146275,-0.4360605583146275,dB,hcp,4.616331983 +29,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,50.0,1.0,0.015683419962011655,0.015683419962011655,dB,hcp,4.6372773191 +30,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,32.0,1.0,0.0926774885026031,0.0926774885026031,dB,hcp,4.6408471876999995 +31,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,28.0,1.0,0.029300026698648483,0.029300026698648483,dB,hcp,4.6379086599 +32,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,46.0,1.0,0.08096635021020344,0.08096635021020344,dB,hcp,4.6403041949 +33,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,10.0,1.0,0.5850398757102127,0.5850398757102127,dB,hcp,4.6636758167000005 +34,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,8.0,1.0,0.4360605583146275,-0.4360605583146275,dB,hcp,4.616331983 +35,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,60.0,1.0,0.016895484928173485,0.016895484928173485,dB,hcp,4.6373335171 +36,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,62.0,1.0,0.07986619035563869,-0.07986619035563869,dB,hcp,4.6328471135 +37,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,64.0,1.0,0.027517615264810023,0.027517615264810023,dB,hcp,4.6378260175 +38,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,4.0,1.0,2.6234612138432185,2.6234612138432185,dB,hcp,4.7581882443 +39,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,36.0,1.0,0.08147928977159699,0.08147928977159699,dB,hcp,4.6403279776 +40,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,26.0,1.0,0.5518956323861539,-0.5518956323861539,dB,hcp,4.6109612317 +41,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,62.0,1.0,0.07986619035563869,-0.07986619035563869,dB,hcp,4.6328471135 +42,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,60.0,1.0,0.016895484928173485,0.016895484928173485,dB,hcp,4.6373335171 +43,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,48.0,1.0,0.10368210580537536,0.10368210580537536,dB,hcp,4.6413574223000005 +44,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,4.0,1.0,2.6124173496878984,2.6124173496878984,dB,hcp,4.75767619 +45,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,52.0,1.0,0.059322528165155465,-0.059322528165155465,dB,hcp,4.6337996307 +46,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,38.0,1.0,0.027735989622737826,-0.027735989622737826,dB,hcp,4.6352641564 +47,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,6.0,1.0,1.1334626451594731,-1.1334626451594731,dB,hcp,4.5839965855 +48,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,50.0,1.0,0.015683419962011655,0.015683419962011655,dB,hcp,4.6372773191 +49,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,32.0,1.0,0.0926774885026031,0.0926774885026031,dB,hcp,4.6408471876999995 +50,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,70.0,1.0,0.01825092804804776,0.01825092804804776,dB,hcp,4.637396362900001 +51,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,30.0,1.0,0.03417598388044486,0.03417598388044486,dB,hcp,4.6381347361000005 +52,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,52.0,1.0,0.059322528165155465,-0.059322528165155465,dB,hcp,4.6337996307 +53,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,68.0,1.0,0.0013811555196225555,-0.0013811555196225555,dB,hcp,4.6364861115 +54,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,42.0,1.0,0.10737472059652277,-0.10737472059652277,dB,hcp,4.6315716667 +55,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,26.0,1.0,0.5518956323861539,-0.5518956323861539,dB,hcp,4.6109612317 +56,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,48.0,1.0,0.10368210580537536,0.10368210580537536,dB,hcp,4.6413574223000005 +57,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,10.0,1.0,0.5850398757102127,0.5850398757102127,dB,hcp,4.6636758167000005 +58,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,22.0,1.0,0.5047735150884352,-0.5047735150884352,dB,hcp,4.6131460723 +59,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,18.0,1.0,0.11963618616192855,-0.11963618616192855,dB,hcp,4.6310031576999995 +60,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,34.0,1.0,0.14927767295051872,-0.14927767295051872,dB,hcp,4.629628815299999 +61,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,12.0,1.0,2.623497055936261,-2.623497055936261,dB,hcp,4.5149103928 +62,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,38.0,1.0,0.027735989622737826,-0.027735989622737826,dB,hcp,4.6352641564 +63,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,14.0,1.0,1.2700460327910628,1.2700460327910628,dB,hcp,4.6954364707 +64,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,4.6365501494683095,0.0005586539106785571,40.0,1.0,0.021861556524019624,0.021861556524019624,dB,hcp,4.6375637715 +0,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,6.0,1.0,0.1544080559992097,0.1544080559992097,v0,hcp,28.6547953527 +1,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,16.0,1.0,0.02248081987345505,0.02248081987345505,v0,hcp,28.6170501548 +2,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,12.0,1.0,0.007195659094010716,0.007195659094010716,v0,hcp,28.6126769758 +3,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,44.0,1.0,0.0009601943997142313,0.0009601943997142313,v0,hcp,28.6108929708 +4,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,14.0,1.0,0.01494530529874101,-0.01494530529874101,v0,hcp,28.606342309000002 +5,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,30.0,1.0,0.002187463200779825,-0.002187463200779825,v0,hcp,28.6099924065 +6,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,66.0,1.0,0.0006757479075795593,0.0006757479075795593,v0,hcp,28.6108115889 +7,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,24.0,1.0,0.003623974625878653,-0.003623974625878653,v0,hcp,28.609581411700002 +8,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,58.0,1.0,0.00011151368318086499,0.00011151368318086499,v0,hcp,28.610650158000002 +9,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,54.0,1.0,0.0003060798792599492,-0.0003060798792599492,v0,hcp,28.610530681900002 +10,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,16.0,1.0,0.02248081987345505,0.02248081987345505,v0,hcp,28.6170501548 +11,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,36.0,1.0,0.0015919836130849408,0.0015919836130849408,v0,hcp,28.6110737296 +12,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,40.0,1.0,0.00010675737776020576,-0.00010675737776020576,v0,hcp,28.6105877093 +13,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,44.0,1.0,0.0009601943997142313,0.0009601943997142313,v0,hcp,28.6108929708 +14,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,46.0,1.0,0.00016613326482681716,0.00016613326482681716,v0,hcp,28.610665785 +15,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,34.0,1.0,0.001152146531371556,-0.001152146531371556,v0,hcp,28.610288617 +16,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,42.0,1.0,0.000622360735490528,0.000622360735490528,v0,hcp,28.610796314499996 +17,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,64.0,1.0,0.00012634905504235204,-0.00012634905504235204,v0,hcp,28.610582104000002 +18,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,18.0,1.0,0.007992418848015409,-0.007992418848015409,v0,hcp,28.6083315728 +19,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,20.0,1.0,0.007072420582746412,0.007072420582746412,v0,hcp,28.6126417165 +20,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,56.0,1.0,0.0001394305619473559,-0.0001394305619473559,v0,hcp,28.6105783613 +21,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,24.0,1.0,0.003623974625878653,-0.003623974625878653,v0,hcp,28.609581411700002 +22,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,58.0,1.0,0.00011151368318086499,0.00011151368318086499,v0,hcp,28.610650158000002 +23,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,54.0,1.0,0.0003060798792599492,-0.0003060798792599492,v0,hcp,28.610530681900002 +24,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,22.0,1.0,0.0042698883448691475,0.0042698883448691475,v0,hcp,28.611839894699997 +25,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,56.0,1.0,0.0001394305619473559,-0.0001394305619473559,v0,hcp,28.6105783613 +26,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,20.0,1.0,0.007072420582746412,0.007072420582746412,v0,hcp,28.6126417165 +27,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,28.0,1.0,0.0001051481849949932,-0.0001051481849949932,v0,hcp,28.610588169699998 +28,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,8.0,1.0,0.030354854861706002,-0.030354854861706002,v0,hcp,28.601933541599998 +29,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,50.0,1.0,0.00030226765825166335,-0.00030226765825166335,v0,hcp,28.6105317726 +30,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,32.0,1.0,0.002226052749221145,0.002226052749221145,v0,hcp,28.611255140700003 +31,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,28.0,1.0,0.0001051481849949932,-0.0001051481849949932,v0,hcp,28.610588169699998 +32,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,46.0,1.0,0.00016613326482681716,0.00016613326482681716,v0,hcp,28.610665785 +33,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,10.0,1.0,0.008515355497135217,0.008515355497135217,v0,hcp,28.6130545491 +34,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,8.0,1.0,0.030354854861706002,-0.030354854861706002,v0,hcp,28.601933541599998 +35,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,60.0,1.0,0.0001111410942323455,0.0001111410942323455,v0,hcp,28.6106500514 +36,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,62.0,1.0,0.00017105975746211507,0.00017105975746211507,v0,hcp,28.6106671945 +37,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,64.0,1.0,0.00012634905504235204,-0.00012634905504235204,v0,hcp,28.610582104000002 +38,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,4.0,1.0,0.06623600642974067,-0.06623600642974067,v0,hcp,28.5916677223 +39,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,36.0,1.0,0.0015919836130849408,0.0015919836130849408,v0,hcp,28.6110737296 +40,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,26.0,1.0,0.006290838381264609,0.006290838381264609,v0,hcp,28.612418101 +41,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,62.0,1.0,0.00017105975746211507,0.00017105975746211507,v0,hcp,28.6106671945 +42,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,60.0,1.0,0.0001111410942323455,0.0001111410942323455,v0,hcp,28.6106500514 +43,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,48.0,1.0,0.0001938725871467884,-0.0001938725871467884,v0,hcp,28.6105627851 +44,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,4.0,1.0,0.06623168216107794,-0.06623168216107794,v0,hcp,28.591668959499998 +45,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,52.0,1.0,0.0007429372979904783,0.0007429372979904783,v0,hcp,28.610830812199996 +46,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,38.0,1.0,9.737942027672002e-05,9.737942027672002e-05,v0,hcp,28.6106461141 +47,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,6.0,1.0,0.1544080559992097,0.1544080559992097,v0,hcp,28.6547953527 +48,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,50.0,1.0,0.00030226765825166335,-0.00030226765825166335,v0,hcp,28.6105317726 +49,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,32.0,1.0,0.002226052749221145,0.002226052749221145,v0,hcp,28.611255140700003 +50,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,70.0,1.0,0.00014258218904692534,-0.00014258218904692534,v0,hcp,28.6105774596 +51,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,30.0,1.0,0.002187463200779825,-0.002187463200779825,v0,hcp,28.6099924065 +52,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,52.0,1.0,0.0007429372979904783,0.0007429372979904783,v0,hcp,28.610830812199996 +53,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,68.0,1.0,5.2721175266528665e-05,5.2721175266528665e-05,v0,hcp,28.6106333371 +54,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,42.0,1.0,0.000622360735490528,0.000622360735490528,v0,hcp,28.610796314499996 +55,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,26.0,1.0,0.006290838381264609,0.006290838381264609,v0,hcp,28.612418101 +56,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,48.0,1.0,0.0001938725871467884,-0.0001938725871467884,v0,hcp,28.6105627851 +57,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,10.0,1.0,0.008515355497135217,0.008515355497135217,v0,hcp,28.6130545491 +58,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,22.0,1.0,0.0042698883448691475,0.0042698883448691475,v0,hcp,28.611839894699997 +59,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,18.0,1.0,0.007992418848015409,-0.007992418848015409,v0,hcp,28.6083315728 +60,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,34.0,1.0,0.001152146531371556,-0.001152146531371556,v0,hcp,28.610288617 +61,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,12.0,1.0,0.0072045030133525735,0.0072045030133525735,v0,hcp,28.6126795061 +62,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,38.0,1.0,9.737942027672002e-05,9.737942027672002e-05,v0,hcp,28.6106461141 +63,TetraBloechl,allKp_without_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,14.0,1.0,0.01494530529874101,-0.01494530529874101,v0,hcp,28.606342309000002 +64,TetraBloechl,allKp_with_spin,VASP,Tc,PBE,28.610618253245807,2.4556147665903e-05,40.0,1.0,0.00010675737776020576,-0.00010675737776020576,v0,hcp,28.6105877093 +0,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,5.959758638275571,0.00320218175027734,68.0,1.0,1773.405849343348,1773.405849343348,B,bcc,111.6504669362 +1,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,5.959758638275571,0.00320218175027734,70.0,1.0,1773.7122791655677,1773.7122791655677,B,bcc,111.668729414 +2,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,5.959758638275571,0.00320218175027734,68.0,1.0,1773.405849343348,1773.405849343348,B,bcc,111.6504669362 +3,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,5.959758638275571,0.00320218175027734,70.0,1.0,1773.7122791655677,1773.7122791655677,B,bcc,111.668729414 +0,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,268.285024518414,0.0347245769411946,68.0,1.0,102.85578061364143,-102.85578061364143,E0,bcc,-7.661631719500001 +1,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,268.285024518414,0.0347245769411946,70.0,1.0,102.85578068565437,-102.85578068565437,E0,bcc,-7.6616319127 +2,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,268.285024518414,0.0347245769411946,68.0,1.0,102.85578061364143,-102.85578061364143,E0,bcc,-7.661631719500001 +3,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,268.285024518414,0.0347245769411946,70.0,1.0,102.85578068565437,-102.85578068565437,E0,bcc,-7.6616319127 +0,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,30.6152778844655,0.00229286231642672,68.0,1.0,88.52062517752529,-88.52062517752529,dB,bcc,3.5144425013 +1,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,30.6152778844655,0.00229286231642672,70.0,1.0,88.54301412962255,-88.54301412962255,dB,bcc,3.5075880614 +2,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,30.6152778844655,0.00229286231642672,68.0,1.0,88.52062517752529,-88.52062517752529,dB,bcc,3.5144425013 +3,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,30.6152778844655,0.00229286231642672,70.0,1.0,88.54301412962255,-88.54301412962255,dB,bcc,3.5075880614 +0,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,15.439794504456,0.0010971189890168801,68.0,1.0,9.78918436840462,9.78918436840462,v0,bcc,16.951224454600002 +1,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,15.439794504456,0.0010971189890168801,70.0,1.0,9.789172935609967,9.789172935609967,v0,bcc,16.9512226894 +2,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,15.439794504456,0.0010971189890168801,68.0,1.0,9.78918436840462,9.78918436840462,v0,bcc,16.951224454600002 +3,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,15.439794504456,0.0010971189890168801,70.0,1.0,9.789172935609967,9.789172935609967,v0,bcc,16.9512226894 +0,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,38.0,1.0,0.06713492421204892,0.06713492421204892,B,hcp,116.76739035989999 +1,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,44.0,1.0,0.00920976578994002,0.00920976578994002,B,hcp,116.69979804209999 +2,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,48.0,1.0,0.009038667989555323,0.009038667989555323,B,hcp,116.6995983897 +3,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,20.0,1.0,0.09030469156340318,0.09030469156340318,B,hcp,116.7944269416 +4,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,50.0,1.0,0.008429237291164406,0.008429237291164406,B,hcp,116.6988872508 +5,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,42.0,1.0,0.003258325080322159,0.003258325080322159,B,hcp,116.6928533624 +6,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,44.0,1.0,0.010715069570492158,0.010715069570492158,B,hcp,116.7015545668 +7,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,56.0,1.0,0.01128692973460347,0.01128692973460347,B,hcp,116.702221865 +8,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,60.0,1.0,0.006000874673117889,0.006000874673117889,B,hcp,116.6960536175 +9,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,52.0,1.0,0.010759210986887844,0.010759210986887844,B,hcp,116.701606075 +10,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,54.0,1.0,0.01028660974961335,0.01028660974961335,B,hcp,116.70105460110001 +11,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,32.0,1.0,0.05541741254057418,0.05541741254057418,B,hcp,116.7537173067 +12,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,6.0,1.0,0.4451027072740775,0.4451027072740775,B,hcp,117.20843738 +13,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,18.0,1.0,0.2306398692347583,0.2306398692347583,B,hcp,116.958182729 +14,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,42.0,1.0,0.002492064672524145,0.002492064672524145,B,hcp,116.69195922040001 +15,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,22.0,1.0,0.05892604591792772,0.05892604591792772,B,hcp,116.7578114977 +16,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,8.0,1.0,0.728608968868861,0.728608968868861,B,hcp,117.53925814690001 +17,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,14.0,1.0,0.3896490755882069,0.3896490755882069,B,hcp,117.1437290633 +18,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,8.0,1.0,0.728608968868861,0.728608968868861,B,hcp,117.53925814690001 +19,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,6.0,1.0,0.32055381049375536,0.32055381049375536,B,hcp,117.063102454 +20,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,34.0,1.0,0.040871434132466064,0.040871434132466064,B,hcp,116.7367437425 +21,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,38.0,1.0,0.06713492421204892,0.06713492421204892,B,hcp,116.76739035989999 +22,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,44.0,1.0,0.00920976578994002,0.00920976578994002,B,hcp,116.69979804209999 +23,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,28.0,1.0,0.014812444815752019,0.014812444815752019,B,hcp,116.7063357551 +24,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,14.0,1.0,0.3896490755882069,0.3896490755882069,B,hcp,117.1437290633 +25,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,22.0,1.0,0.059602657555030365,0.059602657555030365,B,hcp,116.75860102940001 +26,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,10.0,1.0,0.017241571562065672,-0.017241571562065672,B,hcp,116.6689322275 +27,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,48.0,1.0,0.009038667989555323,0.009038667989555323,B,hcp,116.6995983897 +28,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,36.0,1.0,0.060535704561826824,0.060535704561826824,B,hcp,116.7596897931 +29,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,32.0,1.0,0.05541741254057418,0.05541741254057418,B,hcp,116.7537173067 +30,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,46.0,1.0,0.052919538002486964,0.052919538002486964,B,hcp,116.7508025606 +31,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,12.0,1.0,0.3047545740599018,0.3047545740599018,B,hcp,117.0446664749 +32,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,40.0,1.0,0.06499959662713968,0.06499959662713968,B,hcp,116.7648986664 +33,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,34.0,1.0,0.040871434132466064,0.040871434132466064,B,hcp,116.7367437425 +34,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,26.0,1.0,0.024993333915759783,0.024993333915759783,B,hcp,116.718215738 +35,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,40.0,1.0,0.06499959662713968,0.06499959662713968,B,hcp,116.7648986664 +36,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,24.0,1.0,0.003879704371870579,0.003879704371870579,B,hcp,116.693578444 +37,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,50.0,1.0,0.008429237291164406,0.008429237291164406,B,hcp,116.6988872508 +38,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,12.0,1.0,0.3047545740599018,0.3047545740599018,B,hcp,117.0446664749 +39,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,36.0,1.0,0.06274256327935435,0.06274256327935435,B,hcp,116.76226495559999 +40,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,30.0,1.0,0.04822126199365425,0.04822126199365425,B,hcp,116.7453201869 +41,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,10.0,1.0,0.017241571562065672,-0.017241571562065672,B,hcp,116.6689322275 +42,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,16.0,1.0,0.16027617116899745,0.16027617116899745,B,hcp,116.87607599729999 +43,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,16.0,1.0,0.16027617116899745,0.16027617116899745,B,hcp,116.87607599729999 +44,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,26.0,1.0,0.024993333915759783,0.024993333915759783,B,hcp,116.718215738 +45,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,30.0,1.0,0.04822126199365425,0.04822126199365425,B,hcp,116.7453201869 +46,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,18.0,1.0,0.2306398692347583,0.2306398692347583,B,hcp,116.958182729 +47,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,44.0,1.0,0.010715069570492158,0.010715069570492158,B,hcp,116.7015545668 +48,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,56.0,1.0,0.01128692973460347,0.01128692973460347,B,hcp,116.702221865 +49,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,24.0,1.0,0.003879704371870579,0.003879704371870579,B,hcp,116.693578444 +50,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,28.0,1.0,0.014812444815752019,0.014812444815752019,B,hcp,116.7063357551 +51,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,60.0,1.0,0.006000874673117889,0.006000874673117889,B,hcp,116.6960536175 +52,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,54.0,1.0,0.01028660974961335,0.01028660974961335,B,hcp,116.70105460110001 +53,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,20.0,1.0,0.09063736501977653,0.09063736501977653,B,hcp,116.79481513510001 +54,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,42.0,1.0,0.003258325080322159,0.003258325080322159,B,hcp,116.6928533624 +55,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,52.0,1.0,0.010759210986887844,0.010759210986887844,B,hcp,116.701606075 +56,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,116.68905125377701,0.0026235775960192697,42.0,1.0,0.002492064672524145,0.002492064672524145,B,hcp,116.69195922040001 +0,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,38.0,1.0,0.00016093566962368472,-0.00016093566962368472,E0,hcp,-23.3273412084 +1,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,44.0,1.0,7.955833100418905e-05,-7.955833100418905e-05,E0,hcp,-23.327360191599997 +2,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,48.0,1.0,5.645329181603976e-05,-5.645329181603976e-05,E0,hcp,-23.3273655814 +3,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,20.0,1.0,0.00047715722538651135,-0.00047715722538651135,E0,hcp,-23.327267442199997 +4,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,50.0,1.0,8.739804593555094e-05,-8.739804593555094e-05,E0,hcp,-23.327358362800002 +5,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,42.0,1.0,0.00012860284698011887,-0.00012860284698011887,E0,hcp,-23.3273487508 +6,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,44.0,1.0,8.277986738399438e-05,-8.277986738399438e-05,E0,hcp,-23.327359440100004 +7,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,56.0,1.0,5.7893230701533326e-05,-5.7893230701533326e-05,E0,hcp,-23.3273652455 +8,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,60.0,1.0,4.3806778753908256e-05,-4.3806778753908256e-05,E0,hcp,-23.3273685315 +9,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,52.0,1.0,4.7757929930119004e-05,-4.7757929930119004e-05,E0,hcp,-23.3273676098 +10,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,54.0,1.0,4.1334576414004324e-05,-4.1334576414004324e-05,E0,hcp,-23.327369108200003 +11,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,32.0,1.0,8.705338655308489e-05,-8.705338655308489e-05,E0,hcp,-23.3273584432 +12,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,6.0,1.0,0.013103874661171851,-0.013103874661171851,E0,hcp,-23.32432196 +13,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,18.0,1.0,0.0008699208298304227,0.0008699208298304227,E0,hcp,-23.3275816802 +14,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,42.0,1.0,0.00012702187208346247,-0.00012702187208346247,E0,hcp,-23.3273491196 +15,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,22.0,1.0,0.0011201467425615568,-0.0011201467425615568,E0,hcp,-23.3271174496 +16,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,8.0,1.0,0.03658437008497075,-0.03658437008497075,E0,hcp,-23.318844575900002 +17,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,14.0,1.0,0.003437587573712225,-0.003437587573712225,E0,hcp,-23.3265768514 +18,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,8.0,1.0,0.03658437008497075,-0.03658437008497075,E0,hcp,-23.318844575900002 +19,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,6.0,1.0,0.012932279299227162,-0.012932279299227162,E0,hcp,-23.324361988699998 +20,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,34.0,1.0,0.00027615307269039457,-0.00027615307269039457,E0,hcp,-23.3273143312 +21,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,38.0,1.0,0.00016093566962368472,-0.00016093566962368472,E0,hcp,-23.3273412084 +22,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,44.0,1.0,7.955833100418905e-05,-7.955833100418905e-05,E0,hcp,-23.327360191599997 +23,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,28.0,1.0,0.0005587729105347348,-0.0005587729105347348,E0,hcp,-23.327248403400002 +24,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,14.0,1.0,0.003437587573712225,-0.003437587573712225,E0,hcp,-23.3265768514 +25,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,22.0,1.0,0.0011202303353067724,-0.0011202303353067724,E0,hcp,-23.327117430100003 +26,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,10.0,1.0,0.004670791512645193,0.004670791512645193,E0,hcp,-23.328468323699997 +27,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,48.0,1.0,5.645329181603976e-05,-5.645329181603976e-05,E0,hcp,-23.3273655814 +28,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,36.0,1.0,0.0003427177740432142,-0.0003427177740432142,E0,hcp,-23.3272988034 +29,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,32.0,1.0,8.705338655308489e-05,-8.705338655308489e-05,E0,hcp,-23.3273584432 +30,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,46.0,1.0,0.00016867978874569924,-0.00016867978874569924,E0,hcp,-23.3273394019 +31,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,12.0,1.0,0.005272646103778997,0.005272646103778997,E0,hcp,-23.3286087206 +32,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,40.0,1.0,0.0001738805445504325,-0.0001738805445504325,E0,hcp,-23.327338188699997 +33,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,34.0,1.0,0.00027615307269039457,-0.00027615307269039457,E0,hcp,-23.3273143312 +34,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,26.0,1.0,7.546657247483259e-05,-7.546657247483259e-05,E0,hcp,-23.32736114610001 +35,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,40.0,1.0,0.0001738805445504325,-0.0001738805445504325,E0,hcp,-23.327338188699997 +36,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,24.0,1.0,0.00014798822262699563,-0.00014798822262699563,E0,hcp,-23.3273442287 +37,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,50.0,1.0,8.739804593555094e-05,-8.739804593555094e-05,E0,hcp,-23.327358362800002 +38,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,12.0,1.0,0.005272646103778997,0.005272646103778997,E0,hcp,-23.3286087206 +39,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,36.0,1.0,0.0003422247910977786,-0.0003422247910977786,E0,hcp,-23.3272989184 +40,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,30.0,1.0,0.00029020351543039465,-0.00029020351543039465,E0,hcp,-23.32731105360001 +41,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,10.0,1.0,0.004670791512645193,0.004670791512645193,E0,hcp,-23.328468323699997 +42,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,16.0,1.0,0.0024194161685978147,-0.0024194161685978147,E0,hcp,-23.3268143641 +43,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,16.0,1.0,0.0024194161685978147,-0.0024194161685978147,E0,hcp,-23.3268143641 +44,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,26.0,1.0,7.546657247483259e-05,-7.546657247483259e-05,E0,hcp,-23.32736114610001 +45,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,30.0,1.0,0.00029020351543039465,-0.00029020351543039465,E0,hcp,-23.32731105360001 +46,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,18.0,1.0,0.0008699208298304227,0.0008699208298304227,E0,hcp,-23.3275816802 +47,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,44.0,1.0,8.277986738399438e-05,-8.277986738399438e-05,E0,hcp,-23.327359440100004 +48,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,56.0,1.0,5.7893230701533326e-05,-5.7893230701533326e-05,E0,hcp,-23.3273652455 +49,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,24.0,1.0,0.00014798822262699563,-0.00014798822262699563,E0,hcp,-23.3273442287 +50,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,28.0,1.0,0.0005587729105347348,-0.0005587729105347348,E0,hcp,-23.327248403400002 +51,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,60.0,1.0,4.3806778753908256e-05,-4.3806778753908256e-05,E0,hcp,-23.3273685315 +52,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,54.0,1.0,4.1334576414004324e-05,-4.1334576414004324e-05,E0,hcp,-23.327369108200003 +53,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,20.0,1.0,0.00047711221388840235,-0.00047711221388840235,E0,hcp,-23.3272674527 +54,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,42.0,1.0,0.00012860284698011887,-0.00012860284698011887,E0,hcp,-23.3273487508 +55,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,52.0,1.0,4.7757929930119004e-05,-4.7757929930119004e-05,E0,hcp,-23.3273676098 +56,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,-23.327378750473198,1.60697475398011e-06,42.0,1.0,0.00012702187208346247,-0.00012702187208346247,E0,hcp,-23.3273491196 +0,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,38.0,1.0,1.6134409074901015,1.6134409074901015,dB,hcp,3.7395597549 +1,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,44.0,1.0,0.07418847171984662,0.07418847171984662,dB,hcp,3.6829124609 +2,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,48.0,1.0,0.132681170963459,0.132681170963459,dB,hcp,3.6850650988 +3,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,20.0,1.0,1.7543744328499642,1.7543744328499642,dB,hcp,3.7447463654 +4,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,50.0,1.0,0.2637003420559232,0.2637003420559232,dB,hcp,3.689886843 +5,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,42.0,1.0,0.05599170956432152,0.05599170956432152,dB,hcp,3.6822427869 +6,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,44.0,1.0,0.07583222186256078,0.07583222186256078,dB,hcp,3.6829729539 +7,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,56.0,1.0,0.30769826434384184,0.30769826434384184,dB,hcp,3.6915060467000003 +8,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,60.0,1.0,0.19558284486169505,0.19558284486169505,dB,hcp,3.687379995 +9,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,52.0,1.0,0.10837950724594766,0.10837950724594766,dB,hcp,3.6841707532999997 +10,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,54.0,1.0,0.28342907456208033,0.28342907456208033,dB,hcp,3.6906128963 +11,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,32.0,1.0,1.5515940889766249,1.5515940889766249,dB,hcp,3.7372836793 +12,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,6.0,1.0,8.238230032442093,8.238230032442093,dB,hcp,3.9833640644 +13,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,18.0,1.0,3.1177138494867496,3.1177138494867496,dB,hcp,3.7949197398 +14,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,42.0,1.0,0.051932671389344376,0.051932671389344376,dB,hcp,3.6820934069 +15,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,22.0,1.0,1.4622727611099586,1.4622727611099586,dB,hcp,3.7339964917 +16,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,8.0,1.0,17.83041529330905,17.83041529330905,dB,hcp,4.336373958 +17,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,14.0,1.0,5.1739468481165805,5.1739468481165805,dB,hcp,3.8705928604000004 +18,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,8.0,1.0,17.83041529330905,17.83041529330905,dB,hcp,4.336373958 +19,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,6.0,1.0,0.5552344467864273,0.5552344467864273,dB,hcp,3.7006158292 +20,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,34.0,1.0,1.4167203668680135,1.4167203668680135,dB,hcp,3.7323200806 +21,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,38.0,1.0,1.6134409074901015,1.6134409074901015,dB,hcp,3.7395597549 +22,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,44.0,1.0,0.07418847171984662,0.07418847171984662,dB,hcp,3.6829124609 +23,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,28.0,1.0,1.3594883905344397,1.3594883905344397,dB,hcp,3.7302138395999997 +24,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,14.0,1.0,5.1739468481165805,5.1739468481165805,dB,hcp,3.8705928604000004 +25,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,22.0,1.0,1.4831297421064522,1.4831297421064522,dB,hcp,3.7347640666000004 +26,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,10.0,1.0,1.7581580975250268,-1.7581580975250268,dB,hcp,3.6154787688 +27,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,48.0,1.0,0.132681170963459,0.132681170963459,dB,hcp,3.6850650988 +28,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,36.0,1.0,1.4337097676021056,1.4337097676021056,dB,hcp,3.7329453215 +29,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,32.0,1.0,1.5515940889766249,1.5515940889766249,dB,hcp,3.7372836793 +30,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,46.0,1.0,1.303216037887315,1.303216037887315,dB,hcp,3.7281429145 +31,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,12.0,1.0,7.123766916683707,7.123766916683707,dB,hcp,3.9423497913 +32,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,40.0,1.0,1.5511071429757248,1.5511071429757248,dB,hcp,3.7372657588 +33,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,34.0,1.0,1.4167203668680135,1.4167203668680135,dB,hcp,3.7323200806 +34,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,26.0,1.0,1.1516611443499611,1.1516611443499611,dB,hcp,3.7225654183 +35,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,40.0,1.0,1.5511071429757248,1.5511071429757248,dB,hcp,3.7372657588 +36,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,24.0,1.0,0.6460605615669259,0.6460605615669259,dB,hcp,3.7039583957 +37,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,50.0,1.0,0.2637003420559232,0.2637003420559232,dB,hcp,3.689886843 +38,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,12.0,1.0,7.123766916683707,7.123766916683707,dB,hcp,3.9423497913 +39,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,36.0,1.0,1.460344446251166,1.460344446251166,dB,hcp,3.7339255262 +40,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,30.0,1.0,1.3467682621322334,1.3467682621322334,dB,hcp,3.7297457157 +41,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,10.0,1.0,1.7581580975250268,-1.7581580975250268,dB,hcp,3.6154787688 +42,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,16.0,1.0,2.7892654364456506,2.7892654364456506,dB,hcp,3.7828322398 +43,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,16.0,1.0,2.7892654364456506,2.7892654364456506,dB,hcp,3.7828322398 +44,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,26.0,1.0,1.1516611443499611,1.1516611443499611,dB,hcp,3.7225654183 +45,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,30.0,1.0,1.3467682621322334,1.3467682621322334,dB,hcp,3.7297457157 +46,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,18.0,1.0,3.1177138494867496,3.1177138494867496,dB,hcp,3.7949197398 +47,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,44.0,1.0,0.07583222186256078,0.07583222186256078,dB,hcp,3.6829729539 +48,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,56.0,1.0,0.30769826434384184,0.30769826434384184,dB,hcp,3.6915060467000003 +49,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,24.0,1.0,0.6460605615669259,0.6460605615669259,dB,hcp,3.7039583957 +50,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,28.0,1.0,1.3594883905344397,1.3594883905344397,dB,hcp,3.7302138395999997 +51,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,60.0,1.0,0.19558284486169505,0.19558284486169505,dB,hcp,3.687379995 +52,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,54.0,1.0,0.28342907456208033,0.28342907456208033,dB,hcp,3.6906128963 +53,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,20.0,1.0,1.7810117472380878,1.7810117472380878,dB,hcp,3.7457266670999996 +54,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,42.0,1.0,0.05599170956432152,0.05599170956432152,dB,hcp,3.6822427869 +55,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,52.0,1.0,0.10837950724594766,0.10837950724594766,dB,hcp,3.6841707532999997 +56,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,3.68018218997675,0.00232690795874904,42.0,1.0,0.051932671389344376,0.051932671389344376,dB,hcp,3.6820934069 +0,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,38.0,1.0,0.0067759377081741965,0.0067759377081741965,v0,hcp,50.5583981755 +1,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,44.0,1.0,0.001973569167466211,0.001973569167466211,v0,hcp,50.5559703394 +2,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,48.0,1.0,0.0016972946630824885,0.0016972946630824885,v0,hcp,50.5558306689 +3,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,20.0,1.0,0.01319607826595496,0.01319607826595496,v0,hcp,50.5616438758 +4,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,50.0,1.0,0.0014352814659946596,0.0014352814659946596,v0,hcp,50.5556982082 +5,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,42.0,1.0,0.002094689992669081,0.002094689992669081,v0,hcp,50.556031571999995 +6,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,44.0,1.0,0.0019265538121438558,0.0019265538121438558,v0,hcp,50.555946570799996 +7,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,56.0,1.0,0.0012346655922600275,0.0012346655922600275,v0,hcp,50.5555967869 +8,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,60.0,1.0,0.0013349158691328506,0.0013349158691328506,v0,hcp,50.555647468400004 +9,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,52.0,1.0,0.0017543927060767802,0.0017543927060767802,v0,hcp,50.55585953479999 +10,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,54.0,1.0,0.001395658261848642,0.001395658261848642,v0,hcp,50.5556781767 +11,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,32.0,1.0,0.006539274935254696,0.006539274935254696,v0,hcp,50.558278530699994 +12,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,6.0,1.0,0.06738588886213437,0.06738588886213437,v0,hcp,50.5890395197 +13,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,18.0,1.0,0.004948141840739592,0.004948141840739592,v0,hcp,50.5574741338 +14,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,42.0,1.0,0.0020617029309825973,0.0020617029309825973,v0,hcp,50.5560148954 +15,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,22.0,1.0,0.0065315916159038225,0.0065315916159038225,v0,hcp,50.5582746464 +16,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,8.0,1.0,0.033237618543228355,-0.033237618543228355,v0,hcp,50.5381693331 +17,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,14.0,1.0,0.010658618479161835,0.010658618479161835,v0,hcp,50.5603610637 +18,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,8.0,1.0,0.033237618543228355,-0.033237618543228355,v0,hcp,50.5381693331 +19,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,6.0,1.0,0.07822220528765399,0.07822220528765399,v0,hcp,50.594517816499994 +20,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,34.0,1.0,0.00759032545047187,0.00759032545047187,v0,hcp,50.558809888999996 +21,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,38.0,1.0,0.0067759377081741965,0.0067759377081741965,v0,hcp,50.5583981755 +22,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,44.0,1.0,0.001973569167466211,0.001973569167466211,v0,hcp,50.5559703394 +23,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,28.0,1.0,0.007197772967940337,0.007197772967940337,v0,hcp,50.5586114342 +24,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,14.0,1.0,0.010658618479161835,0.010658618479161835,v0,hcp,50.5603610637 +25,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,22.0,1.0,0.0065059308364792574,0.0065059308364792574,v0,hcp,50.55826167359999 +26,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,10.0,1.0,0.0049921885389340006,-0.0049921885389340006,v0,hcp,50.5524488025 +27,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,48.0,1.0,0.0016972946630824885,0.0016972946630824885,v0,hcp,50.5558306689 +28,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,36.0,1.0,0.0073999807721105175,0.0073999807721105175,v0,hcp,50.5587136603 +29,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,32.0,1.0,0.006539274935254696,0.006539274935254696,v0,hcp,50.558278530699994 +30,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,46.0,1.0,0.0073361601460888454,0.0073361601460888454,v0,hcp,50.5586813958 +31,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,12.0,1.0,0.00768359025464865,-0.00768359025464865,v0,hcp,50.55108816510001 +32,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,40.0,1.0,0.007444200952341827,0.007444200952341827,v0,hcp,50.5587360158 +33,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,34.0,1.0,0.00759032545047187,0.00759032545047187,v0,hcp,50.558809888999996 +34,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,26.0,1.0,0.007850713683762937,0.007850713683762937,v0,hcp,50.558941528199995 +35,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,40.0,1.0,0.007444200952341827,0.007444200952341827,v0,hcp,50.5587360158 +36,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,24.0,1.0,0.006071975502910907,0.006071975502910907,v0,hcp,50.5580422876 +37,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,50.0,1.0,0.0014352814659946596,0.0014352814659946596,v0,hcp,50.5556982082 +38,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,12.0,1.0,0.00768359025464865,-0.00768359025464865,v0,hcp,50.55108816510001 +39,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,36.0,1.0,0.007405041797506042,0.007405041797506042,v0,hcp,50.5587162189 +40,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,30.0,1.0,0.006467558745669511,0.006467558745669511,v0,hcp,50.5582422746 +41,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,10.0,1.0,0.0049921885389340006,-0.0049921885389340006,v0,hcp,50.5524488025 +42,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,16.0,1.0,0.009148112270393713,0.009148112270393713,v0,hcp,50.559597427700005 +43,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,16.0,1.0,0.009148112270393713,0.009148112270393713,v0,hcp,50.559597427700005 +44,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,26.0,1.0,0.007850713683762937,0.007850713683762937,v0,hcp,50.558941528199995 +45,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,30.0,1.0,0.006467558745669511,0.006467558745669511,v0,hcp,50.5582422746 +46,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,18.0,1.0,0.004948141840739592,0.004948141840739592,v0,hcp,50.5574741338 +47,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,44.0,1.0,0.0019265538121438558,0.0019265538121438558,v0,hcp,50.555946570799996 +48,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,56.0,1.0,0.0012346655922600275,0.0012346655922600275,v0,hcp,50.5555967869 +49,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,24.0,1.0,0.006071975502910907,0.006071975502910907,v0,hcp,50.5580422876 +50,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,28.0,1.0,0.007197772967940337,0.007197772967940337,v0,hcp,50.5586114342 +51,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,60.0,1.0,0.0013349158691328506,0.0013349158691328506,v0,hcp,50.555647468400004 +52,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,54.0,1.0,0.001395658261848642,0.001395658261848642,v0,hcp,50.5556781767 +53,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,20.0,1.0,0.013175346774153305,0.013175346774153305,v0,hcp,50.561633395 +54,TetraBloechl,allKp_with_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,42.0,1.0,0.002094689992669081,0.002094689992669081,v0,hcp,50.556031571999995 +55,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,52.0,1.0,0.0017543927060767802,0.0017543927060767802,v0,hcp,50.55585953479999 +56,TetraBloechl,allKp_without_spin,VASP,Ti,PBE,50.5549726020481,0.00013605396766256398,42.0,1.0,0.0020617029309825973,0.0020617029309825973,v0,hcp,50.5560148954 +0,TetraBloechl,allKp_without_spin,VASP,Y,PBE,38.591289295925705,0.010919696432754,64.0,1.0,0.06618743125795121,0.06618743125795121,B,bcc,38.616831879 +1,TetraBloechl,allKp_without_spin,VASP,Y,PBE,38.591289295925705,0.010919696432754,62.0,1.0,0.05721798228862991,0.05721798228862991,B,bcc,38.613370453 +2,TetraBloechl,allKp_without_spin,VASP,Y,PBE,38.591289295925705,0.010919696432754,68.0,1.0,0.04715660219265829,0.04715660219265829,B,bcc,38.6094876367 +3,TetraBloechl,allKp_without_spin,VASP,Y,PBE,38.591289295925705,0.010919696432754,64.0,1.0,0.06618743125795121,0.06618743125795121,B,bcc,38.616831879 +4,TetraBloechl,allKp_without_spin,VASP,Y,PBE,38.591289295925705,0.010919696432754,62.0,1.0,0.05721798228862991,0.05721798228862991,B,bcc,38.613370453 +5,TetraBloechl,allKp_without_spin,VASP,Y,PBE,38.591289295925705,0.010919696432754,68.0,1.0,0.04715660219265829,0.04715660219265829,B,bcc,38.6094876367 +0,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-6.30810540402912,1.85729791244039e-06,64.0,1.0,7.056272200269783e-05,7.056272200269783e-05,E0,bcc,-6.3081098552 +1,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-6.30810540402912,1.85729791244039e-06,62.0,1.0,6.201815965350675e-05,6.201815965350675e-05,E0,bcc,-6.3081093162 +2,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-6.30810540402912,1.85729791244039e-06,68.0,1.0,5.096254223268665e-05,5.096254223268665e-05,E0,bcc,-6.3081086187999995 +3,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-6.30810540402912,1.85729791244039e-06,64.0,1.0,7.056272200269783e-05,7.056272200269783e-05,E0,bcc,-6.3081098552 +4,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-6.30810540402912,1.85729791244039e-06,62.0,1.0,6.201815965350675e-05,6.201815965350675e-05,E0,bcc,-6.3081093162 +5,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-6.30810540402912,1.85729791244039e-06,68.0,1.0,5.096254223268665e-05,5.096254223268665e-05,E0,bcc,-6.3081086187999995 +0,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.02543836518372,0.0273774692860941,64.0,1.0,2.0265104617326117,-2.0265104617326117,dB,bcc,2.9641275402 +1,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.02543836518372,0.0273774692860941,62.0,1.0,2.6992899516153455,-2.6992899516153455,dB,bcc,2.9437730114000003 +2,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.02543836518372,0.0273774692860941,68.0,1.0,1.9409689141082165,-1.9409689141082165,dB,bcc,2.9667155469999997 +3,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.02543836518372,0.0273774692860941,64.0,1.0,2.0265104617326117,-2.0265104617326117,dB,bcc,2.9641275402 +4,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.02543836518372,0.0273774692860941,62.0,1.0,2.6992899516153455,-2.6992899516153455,dB,bcc,2.9437730114000003 +5,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.02543836518372,0.0273774692860941,68.0,1.0,1.9409689141082165,-1.9409689141082165,dB,bcc,2.9667155469999997 +0,TetraBloechl,allKp_without_spin,VASP,Y,PBE,32.8847120704555,0.000366635460663781,64.0,1.0,0.001914767090415768,0.001914767090415768,v0,bcc,32.8853417361 +1,TetraBloechl,allKp_without_spin,VASP,Y,PBE,32.8847120704555,0.000366635460663781,62.0,1.0,0.002718525686307964,0.002718525686307964,v0,bcc,32.8856060498 +2,TetraBloechl,allKp_without_spin,VASP,Y,PBE,32.8847120704555,0.000366635460663781,68.0,1.0,0.0019113065157896321,0.0019113065157896321,v0,bcc,32.8853405981 +3,TetraBloechl,allKp_without_spin,VASP,Y,PBE,32.8847120704555,0.000366635460663781,64.0,1.0,0.001914767090415768,0.001914767090415768,v0,bcc,32.8853417361 +4,TetraBloechl,allKp_without_spin,VASP,Y,PBE,32.8847120704555,0.000366635460663781,62.0,1.0,0.002718525686307964,0.002718525686307964,v0,bcc,32.8856060498 +5,TetraBloechl,allKp_without_spin,VASP,Y,PBE,32.8847120704555,0.000366635460663781,68.0,1.0,0.0019113065157896321,0.0019113065157896321,v0,bcc,32.8853405981 +0,TetraBloechl,allKp_with_spin,VASP,Y,PBE,39.2275451743949,0.012414609376799,68.0,1.0,0.038785600621862655,0.038785600621862655,B,fcc,39.2427598134 +1,TetraBloechl,allKp_with_spin,VASP,Y,PBE,39.2275451743949,0.012414609376799,60.0,1.0,0.08286577291694078,0.08286577291694078,B,fcc,39.2600513829 +2,TetraBloechl,allKp_with_spin,VASP,Y,PBE,39.2275451743949,0.012414609376799,70.0,1.0,0.020599953856861072,0.020599953856861072,B,fcc,39.2356260306 +3,TetraBloechl,allKp_with_spin,VASP,Y,PBE,39.2275451743949,0.012414609376799,62.0,1.0,0.05243437210678112,0.05243437210678112,B,fcc,39.248113891399996 +4,TetraBloechl,allKp_with_spin,VASP,Y,PBE,39.2275451743949,0.012414609376799,56.0,1.0,0.006495989447136495,-0.006495989447136495,B,fcc,39.2249969572 +5,TetraBloechl,allKp_with_spin,VASP,Y,PBE,39.2275451743949,0.012414609376799,68.0,1.0,0.038785600621862655,0.038785600621862655,B,fcc,39.2427598134 +6,TetraBloechl,allKp_with_spin,VASP,Y,PBE,39.2275451743949,0.012414609376799,60.0,1.0,0.08286577291694078,0.08286577291694078,B,fcc,39.2600513829 +7,TetraBloechl,allKp_with_spin,VASP,Y,PBE,39.2275451743949,0.012414609376799,70.0,1.0,0.020599953856861072,0.020599953856861072,B,fcc,39.2356260306 +8,TetraBloechl,allKp_with_spin,VASP,Y,PBE,39.2275451743949,0.012414609376799,62.0,1.0,0.05243437210678112,0.05243437210678112,B,fcc,39.248113891399996 +9,TetraBloechl,allKp_with_spin,VASP,Y,PBE,39.2275451743949,0.012414609376799,56.0,1.0,0.006495989447136495,-0.006495989447136495,B,fcc,39.2249969572 +0,TetraBloechl,allKp_with_spin,VASP,Y,PBE,-6.40728552653754,1.87550059287386e-06,68.0,1.0,4.3882271976676726e-05,4.3882271976676726e-05,E0,fcc,-6.407288338200001 +1,TetraBloechl,allKp_with_spin,VASP,Y,PBE,-6.40728552653754,1.87550059287386e-06,60.0,1.0,8.506663919293518e-05,8.506663919293518e-05,E0,fcc,-6.407290977000001 +2,TetraBloechl,allKp_with_spin,VASP,Y,PBE,-6.40728552653754,1.87550059287386e-06,70.0,1.0,3.6476639761546603e-05,3.6476639761546603e-05,E0,fcc,-6.4072878637 +3,TetraBloechl,allKp_with_spin,VASP,Y,PBE,-6.40728552653754,1.87550059287386e-06,62.0,1.0,8.559104221958662e-05,8.559104221958662e-05,E0,fcc,-6.4072910106 +4,TetraBloechl,allKp_with_spin,VASP,Y,PBE,-6.40728552653754,1.87550059287386e-06,56.0,1.0,2.386599526933371e-05,2.386599526933371e-05,E0,fcc,-6.4072870557 +5,TetraBloechl,allKp_with_spin,VASP,Y,PBE,-6.40728552653754,1.87550059287386e-06,68.0,1.0,4.3882271976676726e-05,4.3882271976676726e-05,E0,fcc,-6.407288338200001 +6,TetraBloechl,allKp_with_spin,VASP,Y,PBE,-6.40728552653754,1.87550059287386e-06,60.0,1.0,8.506663919293518e-05,8.506663919293518e-05,E0,fcc,-6.407290977000001 +7,TetraBloechl,allKp_with_spin,VASP,Y,PBE,-6.40728552653754,1.87550059287386e-06,70.0,1.0,3.6476639761546603e-05,3.6476639761546603e-05,E0,fcc,-6.4072878637 +8,TetraBloechl,allKp_with_spin,VASP,Y,PBE,-6.40728552653754,1.87550059287386e-06,62.0,1.0,8.559104221958662e-05,8.559104221958662e-05,E0,fcc,-6.4072910106 +9,TetraBloechl,allKp_with_spin,VASP,Y,PBE,-6.40728552653754,1.87550059287386e-06,56.0,1.0,2.386599526933371e-05,2.386599526933371e-05,E0,fcc,-6.4072870557 +0,TetraBloechl,allKp_with_spin,VASP,Y,PBE,3.2486911772056604,0.0180861322843173,68.0,1.0,0.023677929470717046,-0.023677929470717046,dB,fcc,3.2479219543999998 +1,TetraBloechl,allKp_with_spin,VASP,Y,PBE,3.2486911772056604,0.0180861322843173,60.0,1.0,1.0939962177700755,-1.0939962177700755,dB,fcc,3.2131506186000003 +2,TetraBloechl,allKp_with_spin,VASP,Y,PBE,3.2486911772056604,0.0180861322843173,70.0,1.0,0.4432610771592765,-0.4432610771592765,dB,fcc,3.2342909937 +3,TetraBloechl,allKp_with_spin,VASP,Y,PBE,3.2486911772056604,0.0180861322843173,62.0,1.0,0.06331350976331658,-0.06331350976331658,dB,fcc,3.2466343168000003 +4,TetraBloechl,allKp_with_spin,VASP,Y,PBE,3.2486911772056604,0.0180861322843173,56.0,1.0,1.0035892280073215,-1.0035892280073215,dB,fcc,3.2160876625 +5,TetraBloechl,allKp_with_spin,VASP,Y,PBE,3.2486911772056604,0.0180861322843173,68.0,1.0,0.023677929470717046,-0.023677929470717046,dB,fcc,3.2479219543999998 +6,TetraBloechl,allKp_with_spin,VASP,Y,PBE,3.2486911772056604,0.0180861322843173,60.0,1.0,1.0939962177700755,-1.0939962177700755,dB,fcc,3.2131506186000003 +7,TetraBloechl,allKp_with_spin,VASP,Y,PBE,3.2486911772056604,0.0180861322843173,70.0,1.0,0.4432610771592765,-0.4432610771592765,dB,fcc,3.2342909937 +8,TetraBloechl,allKp_with_spin,VASP,Y,PBE,3.2486911772056604,0.0180861322843173,62.0,1.0,0.06331350976331658,-0.06331350976331658,dB,fcc,3.2466343168000003 +9,TetraBloechl,allKp_with_spin,VASP,Y,PBE,3.2486911772056604,0.0180861322843173,56.0,1.0,1.0035892280073215,-1.0035892280073215,dB,fcc,3.2160876625 +0,TetraBloechl,allKp_with_spin,VASP,Y,PBE,32.3119741633814,0.000241926695578546,68.0,1.0,0.0005730717054411405,-0.0005730717054411405,v0,fcc,32.3117889926 +1,TetraBloechl,allKp_with_spin,VASP,Y,PBE,32.3119741633814,0.000241926695578546,60.0,1.0,0.0011086126053123859,0.0011086126053123859,v0,fcc,32.312332378 +2,TetraBloechl,allKp_with_spin,VASP,Y,PBE,32.3119741633814,0.000241926695578546,70.0,1.0,1.0336473353740283e-05,1.0336473353740283e-05,v0,fcc,32.3119775033 +3,TetraBloechl,allKp_with_spin,VASP,Y,PBE,32.3119741633814,0.000241926695578546,62.0,1.0,0.00043983750631430634,-0.00043983750631430634,v0,fcc,32.3118320432 +4,TetraBloechl,allKp_with_spin,VASP,Y,PBE,32.3119741633814,0.000241926695578546,56.0,1.0,0.0004534665095320463,-0.0004534665095320463,v0,fcc,32.3118276394 +5,TetraBloechl,allKp_with_spin,VASP,Y,PBE,32.3119741633814,0.000241926695578546,68.0,1.0,0.0005730717054411405,-0.0005730717054411405,v0,fcc,32.3117889926 +6,TetraBloechl,allKp_with_spin,VASP,Y,PBE,32.3119741633814,0.000241926695578546,60.0,1.0,0.0011086126053123859,0.0011086126053123859,v0,fcc,32.312332378 +7,TetraBloechl,allKp_with_spin,VASP,Y,PBE,32.3119741633814,0.000241926695578546,70.0,1.0,1.0336473353740283e-05,1.0336473353740283e-05,v0,fcc,32.3119775033 +8,TetraBloechl,allKp_with_spin,VASP,Y,PBE,32.3119741633814,0.000241926695578546,62.0,1.0,0.00043983750631430634,-0.00043983750631430634,v0,fcc,32.3118320432 +9,TetraBloechl,allKp_with_spin,VASP,Y,PBE,32.3119741633814,0.000241926695578546,56.0,1.0,0.0004534665095320463,-0.0004534665095320463,v0,fcc,32.3118276394 +0,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,44.0,1.0,0.031401821492055025,0.031401821492055025,B,hcp,41.178888202399996 +1,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,26.0,1.0,0.016232282902358636,-0.016232282902358636,B,hcp,41.1592791654 +2,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,38.0,1.0,0.026751709026188186,0.026751709026188186,B,hcp,41.1769739389 +3,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,48.0,1.0,0.009135552707186058,0.009135552707186058,B,hcp,41.1697220788 +4,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,12.0,1.0,0.0645524256906589,-0.0645524256906589,B,hcp,41.139387714099996 +5,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,42.0,1.0,0.024387909497864527,0.024387909497864527,B,hcp,41.1760008581 +6,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,40.0,1.0,0.019554626282318556,0.019554626282318556,B,hcp,41.1740111906 +7,TetraBloechl,allKp_with_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,20.0,1.0,81.07714771449734,81.07714771449734,B,hcp,74.542148625 +8,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,46.0,1.0,0.003030605517453004,0.003030605517453004,B,hcp,41.167208918600004 +9,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,16.0,1.0,0.01843323915479611,-0.01843323915479611,B,hcp,41.1583731206 +10,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,32.0,1.0,0.0650860789426172,0.0650860789426172,B,hcp,41.1927546508 +11,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,28.0,1.0,0.0052667422916581955,0.0052667422916581955,B,hcp,41.1681294458 +12,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,30.0,1.0,0.03550579877080557,0.03550579877080557,B,hcp,41.1805776441 +13,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,44.0,1.0,0.031401821492055025,0.031401821492055025,B,hcp,41.178888202399996 +14,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,26.0,1.0,0.016232282902358636,-0.016232282902358636,B,hcp,41.1592791654 +15,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,10.0,1.0,0.4125400395490804,0.4125400395490804,B,hcp,41.3357874139 +16,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,14.0,1.0,0.02588739010878887,-0.02588739010878887,B,hcp,41.1553045477 +17,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,36.0,1.0,0.04467923715779889,0.04467923715779889,B,hcp,41.1843539782 +18,TetraBloechl,allKp_with_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,26.0,1.0,1147.7194033893074,-1147.7194033893074,B,hcp,-431.30376455830003 +19,TetraBloechl,allKp_with_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,12.0,1.0,7555177.216082141,-7555177.216082141,B,hcp,-3110120.166032733 +20,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,22.0,1.0,0.04433903302933232,0.04433903302933232,B,hcp,41.1842139299 +21,TetraBloechl,allKp_with_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,4.0,1.0,4.013208938159176,-4.013208938159176,B,hcp,39.513885300700004 +22,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,24.0,1.0,0.07527060849922358,0.07527060849922358,B,hcp,41.1969472103 +23,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,42.0,1.0,0.024387909497864527,0.024387909497864527,B,hcp,41.1760008581 +24,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,18.0,1.0,0.15981766282874826,0.15981766282874826,B,hcp,41.231751818 +25,TetraBloechl,allKp_with_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,6.0,1.0,12.808716875954511,12.808716875954511,B,hcp,46.4387927781 +26,TetraBloechl,allKp_with_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,10.0,1.0,9695.956841986665,-9695.956841986665,B,hcp,-3950.2678838428997 +27,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,8.0,1.0,1.169218998484509,-1.169218998484509,B,hcp,40.6846410998 +28,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,6.0,1.0,0.005061967285192032,0.005061967285192032,B,hcp,41.1680451482 +29,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,40.0,1.0,0.019554626282318556,0.019554626282318556,B,hcp,41.1740111906 +30,TetraBloechl,allKp_with_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,22.0,1.0,1620.7991074455026,1620.7991074455026,B,hcp,708.3834953222 +31,TetraBloechl,allKp_with_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,8.0,1.0,11.951930769412995,-11.951930769412995,B,hcp,36.245834140700005 +32,TetraBloechl,allKp_with_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,16.0,1.0,1872377.9802948385,-1872377.9802948385,B,hcp,-770741.2295586925 +33,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,4.0,1.0,2.488834374411258,-2.488834374411258,B,hcp,40.1414087443 +34,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,34.0,1.0,0.0018778866790014066,-0.0018778866790014066,B,hcp,41.1651882906 +35,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,20.0,1.0,0.011785220939084944,0.011785220939084944,B,hcp,41.1708128402 +36,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,38.0,1.0,0.026751709026188186,0.026751709026188186,B,hcp,41.1769739389 +37,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,48.0,1.0,0.009135552707186058,0.009135552707186058,B,hcp,41.1697220788 +38,TetraBloechl,allKp_without_spin,VASP,Y,PBE,41.1659613407043,0.06115748109054,46.0,1.0,0.003030605517453004,0.003030605517453004,B,hcp,41.167208918600004 +0,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,44.0,1.0,4.05947940551642e-05,4.05947940551642e-05,E0,hcp,-12.866463893599999 +1,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,26.0,1.0,0.00015603351406633892,-0.00015603351406633892,E0,hcp,-12.8664385945 +2,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,38.0,1.0,1.179258131011732e-05,-1.179258131011732e-05,E0,hcp,-12.866457153199999 +3,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,48.0,1.0,3.667489307976592e-07,-3.667489307976592e-07,E0,hcp,-12.8664586233 +4,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,12.0,1.0,0.0009292247032707363,0.0009292247032707363,E0,hcp,-12.866578228800002 +5,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,42.0,1.0,1.3198068321243888e-06,1.3198068321243888e-06,E0,hcp,-12.8664588403 +6,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,40.0,1.0,9.155684797851093e-06,9.155684797851093e-06,E0,hcp,-12.8664598485 +7,TetraBloechl,allKp_with_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,20.0,1.0,0.00758716296844577,-0.00758716296844577,E0,hcp,-12.865482471300002 +8,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,46.0,1.0,4.351528371036551e-06,-4.351528371036551e-06,E0,hcp,-12.8664581106 +9,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,16.0,1.0,0.00027880408525164527,0.00027880408525164527,E0,hcp,-12.8664945427 +10,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,32.0,1.0,5.983474240239108e-05,5.983474240239108e-05,E0,hcp,-12.866466369100001 +11,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,28.0,1.0,3.8905713901102555e-05,-3.8905713901102555e-05,E0,hcp,-12.8664536647 +12,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,30.0,1.0,8.020456805345493e-05,-8.020456805345493e-05,E0,hcp,-12.866448350999999 +13,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,44.0,1.0,4.05947940551642e-05,4.05947940551642e-05,E0,hcp,-12.866463893599999 +14,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,26.0,1.0,0.00015603351406633892,-0.00015603351406633892,E0,hcp,-12.8664385945 +15,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,10.0,1.0,0.0005062005736655665,-0.0005062005736655665,E0,hcp,-12.866393540399999 +16,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,14.0,1.0,0.000248837797728309,0.000248837797728309,E0,hcp,-12.8664906871 +17,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,36.0,1.0,2.095846627950177e-05,2.095846627950177e-05,E0,hcp,-12.866461367100001 +18,TetraBloechl,allKp_with_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,26.0,1.0,1.1775278409366503,-1.1775278409366503,E0,hcp,-12.7149525375 +19,TetraBloechl,allKp_with_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,12.0,1.0,3280.8926637347213,-3280.8926637347213,E0,hcp,409.268239932 +20,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,22.0,1.0,8.089153550190935e-06,-8.089153550190935e-06,E0,hcp,-12.866457629700001 +21,TetraBloechl,allKp_with_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,4.0,1.0,0.2955118790752552,-0.2955118790752552,E0,hcp,-12.8284367567 +22,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,24.0,1.0,0.00031786300681544327,0.00031786300681544327,E0,hcp,-12.8664995682 +23,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,42.0,1.0,1.3198068321243888e-06,1.3198068321243888e-06,E0,hcp,-12.8664588403 +24,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,18.0,1.0,4.489259824522233e-05,-4.489259824522233e-05,E0,hcp,-12.8664528944 +25,TetraBloechl,allKp_with_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,6.0,1.0,0.03565193659790237,-0.03565193659790237,E0,hcp,-12.861871528800002 +26,TetraBloechl,allKp_with_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,10.0,1.0,7.8004695634682,-7.8004695634682,E0,hcp,-11.862814477999999 +27,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,8.0,1.0,0.021243494869870108,-0.021243494869870108,E0,hcp,-12.863725385 +28,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,6.0,1.0,0.09018340251630673,0.09018340251630673,E0,hcp,-12.8780620807 +29,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,40.0,1.0,9.155684797851093e-06,9.155684797851093e-06,E0,hcp,-12.8664598485 +30,TetraBloechl,allKp_with_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,22.0,1.0,0.1137502415172716,0.1137502415172716,E0,hcp,-12.881094298299999 +31,TetraBloechl,allKp_with_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,8.0,1.0,0.10147494988304176,-0.10147494988304176,E0,hcp,-12.853402438 +32,TetraBloechl,allKp_with_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,16.0,1.0,482.46235784966865,-482.46235784966865,E0,hcp,49.2093612029 +33,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,4.0,1.0,0.030913840315064944,-0.030913840315064944,E0,hcp,-12.862481154000001 +34,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,34.0,1.0,5.3462944034282106e-05,-5.3462944034282106e-05,E0,hcp,-12.866451791700001 +35,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,20.0,1.0,0.0002685844899915012,0.0002685844899915012,E0,hcp,-12.8664932278 +36,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,38.0,1.0,1.179258131011732e-05,-1.179258131011732e-05,E0,hcp,-12.866457153199999 +37,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,48.0,1.0,3.667489307976592e-07,-3.667489307976592e-07,E0,hcp,-12.8664586233 +38,TetraBloechl,allKp_without_spin,VASP,Y,PBE,-12.8664586704876,1.06553821290621e-05,46.0,1.0,4.351528371036551e-06,-4.351528371036551e-06,E0,hcp,-12.8664581106 +0,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,44.0,1.0,0.2324392858582249,0.2324392858582249,dB,hcp,3.1049800474 +1,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,26.0,1.0,0.049255261628667724,-0.049255261628667724,dB,hcp,3.0962537712000002 +2,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,38.0,1.0,0.10308018580780062,0.10308018580780062,dB,hcp,3.1009727876 +3,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,48.0,1.0,0.2536271489967917,0.2536271489967917,dB,hcp,3.1056364007 +4,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,12.0,1.0,3.1387321793865297,3.1387321793865297,dB,hcp,3.1950105955000003 +5,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,42.0,1.0,0.13893616159624664,0.13893616159624664,dB,hcp,3.1020835267 +6,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,40.0,1.0,0.237895980860363,-0.237895980860363,dB,hcp,3.0904100975 +7,TetraBloechl,allKp_with_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,20.0,1.0,4889.957643088676,-4889.957643088676,dB,hcp,-148.382330268 +8,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,46.0,1.0,0.06985287941681992,-0.06985287941681992,dB,hcp,3.0956157024 +9,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,16.0,1.0,0.3747057599906409,0.3747057599906409,dB,hcp,3.1093871492000003 +10,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,32.0,1.0,0.27113386579608634,0.27113386579608634,dB,hcp,3.1061787202 +11,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,28.0,1.0,0.9715408368260394,0.9715408368260394,dB,hcp,3.1278757844 +12,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,30.0,1.0,0.3755672286399988,0.3755672286399988,dB,hcp,3.1094138356 +13,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,44.0,1.0,0.2324392858582249,0.2324392858582249,dB,hcp,3.1049800474 +14,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,26.0,1.0,0.049255261628667724,-0.049255261628667724,dB,hcp,3.0962537712000002 +15,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,10.0,1.0,0.2734730310588143,-0.2734730310588143,dB,hcp,3.0893079989 +16,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,14.0,1.0,3.6915396273964314,3.6915396273964314,dB,hcp,3.2121353518 +17,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,36.0,1.0,1.2521142813104729,1.2521142813104729,dB,hcp,3.1365673312999998 +18,TetraBloechl,allKp_with_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,26.0,1.0,1227.1722398223621,-1227.1722398223621,dB,hcp,-34.9173115966 +19,TetraBloechl,allKp_with_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,12.0,1.0,5533.73217529052,-5533.73217529052,dB,hcp,-168.3250463363 +20,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,22.0,1.0,0.67391146616804,0.67391146616804,dB,hcp,3.1186558825 +21,TetraBloechl,allKp_with_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,4.0,1.0,22.57693551441453,22.57693551441453,dB,hcp,3.7971632912 +22,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,24.0,1.0,2.248380761767316,2.248380761767316,dB,hcp,3.167429471 +23,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,42.0,1.0,0.13893616159624664,0.13893616159624664,dB,hcp,3.1020835267 +24,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,18.0,1.0,0.7555901888132297,0.7555901888132297,dB,hcp,3.1211861093 +25,TetraBloechl,allKp_with_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,6.0,1.0,773.2617797347299,773.2617797347299,dB,hcp,27.0517251855 +26,TetraBloechl,allKp_with_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,10.0,1.0,2181.553467322421,2181.553467322421,dB,hcp,70.67749766029999 +27,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,8.0,1.0,4.585192573775418,-4.585192573775418,dB,hcp,2.9557404308999997 +28,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,6.0,1.0,3.5926286033469417,-3.5926286033469417,dB,hcp,2.986487875 +29,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,40.0,1.0,0.237895980860363,-0.237895980860363,dB,hcp,3.0904100975 +30,TetraBloechl,allKp_with_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,22.0,1.0,2364.128987300838,2364.128987300838,dB,hcp,76.3332848557 +31,TetraBloechl,allKp_with_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,8.0,1.0,260.84464680611114,-260.84464680611114,dB,hcp,-4.9826126414 +32,TetraBloechl,allKp_with_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,16.0,1.0,330.3353761504069,330.3353761504069,dB,hcp,13.3308414537 +33,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,4.0,1.0,15.561813422695296,-15.561813422695296,dB,hcp,2.6157089105 +34,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,34.0,1.0,0.8417206258546552,0.8417206258546552,dB,hcp,3.1238542404 +35,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,20.0,1.0,0.31773303651698104,0.31773303651698104,dB,hcp,3.1076222598000003 +36,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,38.0,1.0,0.10308018580780062,0.10308018580780062,dB,hcp,3.1009727876 +37,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,48.0,1.0,0.2536271489967917,0.2536271489967917,dB,hcp,3.1056364007 +38,TetraBloechl,allKp_without_spin,VASP,Y,PBE,3.09777959064205,0.0156850265466261,46.0,1.0,0.06985287941681992,-0.06985287941681992,dB,hcp,3.0956157024 +0,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,44.0,1.0,0.00011192786534488745,-0.00011192786534488745,v0,hcp,65.54673785909999 +1,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,26.0,1.0,0.0012355274624066366,0.0012355274624066366,v0,hcp,65.5476210731 +2,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,38.0,1.0,0.00010068293510426752,0.00010068293510426752,v0,hcp,65.5468772187 +3,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,48.0,1.0,0.000216624339063264,-0.000216624339063264,v0,hcp,65.5466692339 +4,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,12.0,1.0,0.0064239498074077726,0.0064239498074077726,v0,hcp,65.5510219185 +5,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,42.0,1.0,0.00020053203344585325,0.00020053203344585325,v0,hcp,65.5469426666 +6,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,40.0,1.0,0.0006856909512488001,0.0006856909512488001,v0,hcp,65.5472606728 +7,TetraBloechl,allKp_with_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,20.0,1.0,2.039762542191875,2.039762542191875,v0,hcp,66.8838105272 +8,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,46.0,1.0,0.00022911023527264916,0.00022911023527264916,v0,hcp,65.5469613987 +9,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,16.0,1.0,0.0012186314459675693,0.0012186314459675693,v0,hcp,65.5476099983 +10,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,32.0,1.0,0.0010531448296365324,0.0010531448296365324,v0,hcp,65.5475015271 +11,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,28.0,1.0,0.0017876838319141825,-0.0017876838319141825,v0,hcp,65.5456394545 +12,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,30.0,1.0,0.00017501697559472017,-0.00017501697559472017,v0,hcp,65.54669650619999 +13,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,44.0,1.0,0.00011192786534488745,-0.00011192786534488745,v0,hcp,65.54673785909999 +14,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,26.0,1.0,0.0012355274624066366,0.0012355274624066366,v0,hcp,65.5476210731 +15,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,10.0,1.0,0.0016982767365886758,-0.0016982767365886758,v0,hcp,65.545698058 +16,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,14.0,1.0,0.0024486456677767702,0.0024486456677767702,v0,hcp,65.5484162334 +17,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,36.0,1.0,0.001638326909490942,-0.001638326909490942,v0,hcp,65.5457373532 +18,TetraBloechl,allKp_with_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,26.0,1.0,1.603434282649939,1.603434282649939,v0,hcp,66.5978112666 +19,TetraBloechl,allKp_with_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,12.0,1.0,3.62853674882298,3.62853674882298,v0,hcp,67.92520135720001 +20,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,22.0,1.0,0.0006517379543241004,-0.0006517379543241004,v0,hcp,65.5463840308 +21,TetraBloechl,allKp_with_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,4.0,1.0,0.9289825126201648,0.9289825126201648,v0,hcp,66.1557296381 +22,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,24.0,1.0,0.004993115279689026,-0.004993115279689026,v0,hcp,65.54353839640001 +23,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,42.0,1.0,0.00020053203344585325,0.00020053203344585325,v0,hcp,65.5469426666 +24,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,18.0,1.0,0.0004843606281820403,-0.0004843606281820403,v0,hcp,65.5464937413 +25,TetraBloechl,allKp_with_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,6.0,1.0,0.5565880471262911,-0.5565880471262911,v0,hcp,65.1819855077 +26,TetraBloechl,allKp_with_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,10.0,1.0,2.1519167187569166,-2.1519167187569166,v0,hcp,64.1362984349 +27,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,8.0,1.0,0.0016836780200168641,0.0016836780200168641,v0,hcp,65.5479148215 +28,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,6.0,1.0,0.05629309169649165,-0.05629309169649165,v0,hcp,65.5099128977 +29,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,40.0,1.0,0.0006856909512488001,0.0006856909512488001,v0,hcp,65.5472606728 +30,TetraBloechl,allKp_with_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,22.0,1.0,3.374274890322124,-3.374274890322124,v0,hcp,63.3350816317 +31,TetraBloechl,allKp_with_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,8.0,1.0,0.3818867267196666,0.3818867267196666,v0,hcp,65.79712579609999 +32,TetraBloechl,allKp_with_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,16.0,1.0,2.3106990023739487,-2.3106990023739487,v0,hcp,64.0322217112 +33,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,4.0,1.0,0.8054004615835797,0.8054004615835797,v0,hcp,66.0747255444 +34,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,34.0,1.0,1.0440101162161096e-05,1.0440101162161096e-05,v0,hcp,65.5468180674 +35,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,20.0,1.0,0.0009722469201685472,0.0009722469201685472,v0,hcp,65.54744850109999 +36,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,38.0,1.0,0.00010068293510426752,0.00010068293510426752,v0,hcp,65.5468772187 +37,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,48.0,1.0,0.000216624339063264,-0.000216624339063264,v0,hcp,65.5466692339 +38,TetraBloechl,allKp_without_spin,VASP,Y,PBE,65.5468112242466,0.000321652566625156,46.0,1.0,0.00022911023527264916,0.00022911023527264916,v0,hcp,65.5469613987 +0,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,-1.4917645442775602,1.5075941920712399e-05,66.0,1.0,4359.837091695644,-4359.837091695644,B,bcc,63.546739377899996 +1,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,-1.4917645442775602,1.5075941920712399e-05,64.0,1.0,4353.288634965343,-4353.288634965343,B,bcc,63.44905182220001 +2,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,-1.4917645442775602,1.5075941920712399e-05,64.0,1.0,4353.288634965343,-4353.288634965343,B,bcc,63.44905182220001 +3,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,-1.4917645442775602,1.5075941920712399e-05,66.0,1.0,4359.837091695644,-4359.837091695644,B,bcc,63.546739377899996 +0,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,29.8665214216717,0.000194864701138856,66.0,1.0,103.42724909221351,-103.42724909221351,E0,bcc,-1.0236000843000002 +1,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,29.8665214216717,0.000194864701138856,64.0,1.0,103.42724200903173,-103.42724200903173,E0,bcc,-1.0235979687999999 +2,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,29.8665214216717,0.000194864701138856,64.0,1.0,103.42724200903173,-103.42724200903173,E0,bcc,-1.0235979687999999 +3,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,29.8665214216717,0.000194864701138856,66.0,1.0,103.42724909221351,-103.42724909221351,E0,bcc,-1.0236000843000002 +0,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,-9.485997249827241,1.79048646604179e-06,66.0,1.0,155.4882080689604,-155.4882080689604,dB,bcc,5.2636098914 +1,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,-9.485997249827241,1.79048646604179e-06,64.0,1.0,156.7187853359117,-156.7187853359117,dB,bcc,5.3803424171000005 +2,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,-9.485997249827241,1.79048646604179e-06,64.0,1.0,156.7187853359117,-156.7187853359117,dB,bcc,5.3803424171000005 +3,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,-9.485997249827241,1.79048646604179e-06,66.0,1.0,155.4882080689604,-155.4882080689604,dB,bcc,5.2636098914 +0,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,5.959758638275571,0.00320218175027734,66.0,1.0,159.04909046227942,159.04909046227942,v0,bcc,15.438700546199998 +1,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,5.959758638275571,0.00320218175027734,64.0,1.0,159.03725541923808,159.03725541923808,v0,bcc,15.437995206199998 +2,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,5.959758638275571,0.00320218175027734,64.0,1.0,159.03725541923808,159.03725541923808,v0,bcc,15.437995206199998 +3,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,5.959758638275571,0.00320218175027734,66.0,1.0,159.04909046227942,159.04909046227942,v0,bcc,15.438700546199998 +0,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,3.1043607546149503,0.00384503591548195,68.0,1.0,2129.923559895226,2129.923559895226,B,fcc,69.2248718513 +1,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,3.1043607546149503,0.00384503591548195,70.0,1.0,2129.094824428134,2129.094824428134,B,fcc,69.1991449127 +2,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,3.1043607546149503,0.00384503591548195,68.0,1.0,2129.923559895226,2129.923559895226,B,fcc,69.2248718513 +3,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,3.1043607546149503,0.00384503591548195,70.0,1.0,2129.094824428134,2129.094824428134,B,fcc,69.1991449127 +0,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,-7.27610478386974,5.91636297037e-06,68.0,1.0,85.08943490334124,-85.08943490334124,E0,fcc,-1.0849083403 +1,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,-7.27610478386974,5.91636297037e-06,70.0,1.0,85.08930573532787,-85.08930573532787,E0,fcc,-1.0849177387 +2,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,-7.27610478386974,5.91636297037e-06,68.0,1.0,85.08943490334124,-85.08943490334124,E0,fcc,-1.0849083403 +3,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,-7.27610478386974,5.91636297037e-06,70.0,1.0,85.08930573532787,-85.08930573532787,E0,fcc,-1.0849177387 +0,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,57.831685943074596,0.00913242285459879,68.0,1.0,90.8103694570979,-90.8103694570979,dB,fcc,5.3145182749 +1,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,57.831685943074596,0.00913242285459879,70.0,1.0,90.76864252538826,-90.76864252538826,dB,fcc,5.338649663 +2,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,57.831685943074596,0.00913242285459879,68.0,1.0,90.8103694570979,-90.8103694570979,dB,fcc,5.3145182749 +3,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,57.831685943074596,0.00913242285459879,70.0,1.0,90.76864252538826,-90.76864252538826,dB,fcc,5.338649663 +0,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,3.68813320347922,0.00572837190625391,68.0,1.0,312.7901400615933,312.7901400615933,v0,fcc,15.224250216300002 +1,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,3.68813320347922,0.00572837190625391,70.0,1.0,312.77385643877204,312.77385643877204,v0,fcc,15.2236496546 +2,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,3.68813320347922,0.00572837190625391,68.0,1.0,312.7901400615933,312.7901400615933,v0,fcc,15.224250216300002 +3,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,3.68813320347922,0.00572837190625391,70.0,1.0,312.77385643877204,312.77385643877204,v0,fcc,15.2236496546 +0,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.0645147013997,0.0116623031571905,58.0,1.0,0.009121862104862391,-0.009121862104862391,B,hcp,74.0577586385 +1,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.0645147013997,0.0116623031571905,52.0,1.0,0.00949451694654496,-0.00949451694654496,B,hcp,74.0574826335 +2,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.0645147013997,0.0116623031571905,42.0,1.0,0.028132406300503864,0.028132406300503864,B,hcp,74.0853508316 +3,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.0645147013997,0.0116623031571905,20.0,1.0,0.2099387053667806,0.2099387053667806,B,hcp,74.22000478470001 +4,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,74.0645147013997,0.0116623031571905,40.0,1.0,0.0499141297952661,0.0499141297952661,B,hcp,74.10148335939999 +5,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,74.0645147013997,0.0116623031571905,8.0,1.0,0.6248500419750379,0.6248500419750379,B,hcp,74.5273068526 +6,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.0645147013997,0.0116623031571905,24.0,1.0,0.32487456330522474,0.32487456330522474,B,hcp,74.30513147010001 +7,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.0645147013997,0.0116623031571905,54.0,1.0,0.0008524614018386862,0.0008524614018386862,B,hcp,74.06514607279999 +8,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.0645147013997,0.0116623031571905,56.0,1.0,0.05152771182549479,0.05152771182549479,B,hcp,74.10267845109999 +9,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,74.0645147013997,0.0116623031571905,36.0,1.0,0.020595229661316883,0.020595229661316883,B,hcp,74.0797684583 +10,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,74.0645147013997,0.0116623031571905,42.0,1.0,0.03708168521864746,0.03708168521864746,B,hcp,74.0919790716 +11,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.0645147013997,0.0116623031571905,58.0,1.0,0.009121862104862391,-0.009121862104862391,B,hcp,74.0577586385 +12,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.0645147013997,0.0116623031571905,52.0,1.0,0.00949451694654496,-0.00949451694654496,B,hcp,74.0574826335 +13,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.0645147013997,0.0116623031571905,42.0,1.0,0.028132406300503864,0.028132406300503864,B,hcp,74.0853508316 +14,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.0645147013997,0.0116623031571905,20.0,1.0,0.2099387053667806,0.2099387053667806,B,hcp,74.22000478470001 +15,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,74.0645147013997,0.0116623031571905,40.0,1.0,0.0499141297952661,0.0499141297952661,B,hcp,74.10148335939999 +16,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,74.0645147013997,0.0116623031571905,8.0,1.0,0.6248500419750379,0.6248500419750379,B,hcp,74.5273068526 +17,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.0645147013997,0.0116623031571905,24.0,1.0,0.32487456330522474,0.32487456330522474,B,hcp,74.30513147010001 +18,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.0645147013997,0.0116623031571905,54.0,1.0,0.0008524614018386862,0.0008524614018386862,B,hcp,74.06514607279999 +19,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,74.0645147013997,0.0116623031571905,56.0,1.0,0.05152771182549479,0.05152771182549479,B,hcp,74.10267845109999 +20,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,74.0645147013997,0.0116623031571905,36.0,1.0,0.020595229661316883,0.020595229661316883,B,hcp,74.0797684583 +21,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,74.0645147013997,0.0116623031571905,42.0,1.0,0.03708168521864746,0.03708168521864746,B,hcp,74.0919790716 +0,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21430170420804,1.7227445226698902e-05,58.0,1.0,0.0001244323677623366,-0.0001244323677623366,E0,hcp,-2.2142989489 +1,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21430170420804,1.7227445226698902e-05,52.0,1.0,7.344942909667966e-05,7.344942909667966e-05,E0,hcp,-2.2143033306 +2,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21430170420804,1.7227445226698902e-05,42.0,1.0,0.0032820772265267496,0.0032820772265267496,E0,hcp,-2.2143743793 +3,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21430170420804,1.7227445226698902e-05,20.0,1.0,0.014658770637391126,-0.014658770637391126,E0,hcp,-2.2139771148 +4,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,-2.21430170420804,1.7227445226698902e-05,40.0,1.0,0.0010088865450384944,0.0010088865450384944,E0,hcp,-2.214324044 +5,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,-2.21430170420804,1.7227445226698902e-05,8.0,1.0,0.13335333222333945,-0.13335333222333945,E0,hcp,-2.2113488591 +6,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21430170420804,1.7227445226698902e-05,24.0,1.0,0.03259057655009996,0.03259057655009996,E0,hcp,-2.2150233579 +7,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21430170420804,1.7227445226698902e-05,54.0,1.0,0.003278270157230209,0.003278270157230209,E0,hcp,-2.214374295 +8,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21430170420804,1.7227445226698902e-05,56.0,1.0,0.0013799064464476054,0.0013799064464476054,E0,hcp,-2.2143322595 +9,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,-2.21430170420804,1.7227445226698902e-05,36.0,1.0,0.00344841408986658,0.00344841408986658,E0,hcp,-2.2143780625 +10,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,-2.21430170420804,1.7227445226698902e-05,42.0,1.0,0.0030959282481759767,0.0030959282481759767,E0,hcp,-2.2143702574 +11,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21430170420804,1.7227445226698902e-05,58.0,1.0,0.0001244323677623366,-0.0001244323677623366,E0,hcp,-2.2142989489 +12,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21430170420804,1.7227445226698902e-05,52.0,1.0,7.344942909667966e-05,7.344942909667966e-05,E0,hcp,-2.2143033306 +13,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21430170420804,1.7227445226698902e-05,42.0,1.0,0.0032820772265267496,0.0032820772265267496,E0,hcp,-2.2143743793 +14,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21430170420804,1.7227445226698902e-05,20.0,1.0,0.014658770637391126,-0.014658770637391126,E0,hcp,-2.2139771148 +15,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,-2.21430170420804,1.7227445226698902e-05,40.0,1.0,0.0010088865450384944,0.0010088865450384944,E0,hcp,-2.214324044 +16,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,-2.21430170420804,1.7227445226698902e-05,8.0,1.0,0.13335333222333945,-0.13335333222333945,E0,hcp,-2.2113488591 +17,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21430170420804,1.7227445226698902e-05,24.0,1.0,0.03259057655009996,0.03259057655009996,E0,hcp,-2.2150233579 +18,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21430170420804,1.7227445226698902e-05,54.0,1.0,0.003278270157230209,0.003278270157230209,E0,hcp,-2.214374295 +19,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,-2.21430170420804,1.7227445226698902e-05,56.0,1.0,0.0013799064464476054,0.0013799064464476054,E0,hcp,-2.2143322595 +20,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,-2.21430170420804,1.7227445226698902e-05,36.0,1.0,0.00344841408986658,0.00344841408986658,E0,hcp,-2.2143780625 +21,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,-2.21430170420804,1.7227445226698902e-05,42.0,1.0,0.0030959282481759767,0.0030959282481759767,E0,hcp,-2.2143702574 +0,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.31800328556842,0.0145829857591977,58.0,1.0,0.7054952191059127,0.7054952191059127,dB,hcp,5.3555215445 +1,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.31800328556842,0.0145829857591977,52.0,1.0,1.0508462486895052,1.0508462486895052,dB,hcp,5.3738873236 +2,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.31800328556842,0.0145829857591977,42.0,1.0,0.884411028086708,0.884411028086708,dB,hcp,5.3650362931 +3,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.31800328556842,0.0145829857591977,20.0,1.0,5.424665421220137,5.424665421220137,dB,hcp,5.6064871709 +4,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,5.31800328556842,0.0145829857591977,40.0,1.0,1.057999074281625,1.057999074281625,dB,hcp,5.3742677111 +5,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,5.31800328556842,0.0145829857591977,8.0,1.0,2.62489486885489,-2.62489486885489,dB,hcp,5.1784112902 +6,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.31800328556842,0.0145829857591977,24.0,1.0,0.044015968134737966,0.044015968134737966,dB,hcp,5.3203440562 +7,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.31800328556842,0.0145829857591977,54.0,1.0,0.7986682548098595,0.7986682548098595,dB,hcp,5.3604764896 +8,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.31800328556842,0.0145829857591977,56.0,1.0,0.415333796960196,-0.415333796960196,dB,hcp,5.2959158206 +9,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,5.31800328556842,0.0145829857591977,36.0,1.0,1.1361914441751189,1.1361914441751189,dB,hcp,5.3784259839 +10,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,5.31800328556842,0.0145829857591977,42.0,1.0,0.6793012901969198,0.6793012901969198,dB,hcp,5.3541285505000005 +11,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.31800328556842,0.0145829857591977,58.0,1.0,0.7054952191059127,0.7054952191059127,dB,hcp,5.3555215445 +12,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.31800328556842,0.0145829857591977,52.0,1.0,1.0508462486895052,1.0508462486895052,dB,hcp,5.3738873236 +13,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.31800328556842,0.0145829857591977,42.0,1.0,0.884411028086708,0.884411028086708,dB,hcp,5.3650362931 +14,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.31800328556842,0.0145829857591977,20.0,1.0,5.424665421220137,5.424665421220137,dB,hcp,5.6064871709 +15,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,5.31800328556842,0.0145829857591977,40.0,1.0,1.057999074281625,1.057999074281625,dB,hcp,5.3742677111 +16,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,5.31800328556842,0.0145829857591977,8.0,1.0,2.62489486885489,-2.62489486885489,dB,hcp,5.1784112902 +17,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.31800328556842,0.0145829857591977,24.0,1.0,0.044015968134737966,0.044015968134737966,dB,hcp,5.3203440562 +18,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.31800328556842,0.0145829857591977,54.0,1.0,0.7986682548098595,0.7986682548098595,dB,hcp,5.3604764896 +19,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,5.31800328556842,0.0145829857591977,56.0,1.0,0.415333796960196,-0.415333796960196,dB,hcp,5.2959158206 +20,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,5.31800328556842,0.0145829857591977,36.0,1.0,1.1361914441751189,1.1361914441751189,dB,hcp,5.3784259839 +21,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,5.31800328556842,0.0145829857591977,42.0,1.0,0.6793012901969198,0.6793012901969198,dB,hcp,5.3541285505000005 +0,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.609330083642305,0.00140114277404648,58.0,1.0,0.022714546915286443,-0.022714546915286443,v0,hcp,30.602377313 +1,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.609330083642305,0.00140114277404648,52.0,1.0,0.034726407971877225,-0.034726407971877225,v0,hcp,30.5987005628 +2,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.609330083642305,0.00140114277404648,42.0,1.0,0.04847442006001995,-0.04847442006001995,v0,hcp,30.594492388400003 +3,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.609330083642305,0.00140114277404648,20.0,1.0,0.2870353915039029,-0.2870353915039029,v0,hcp,30.5214704732 +4,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,30.609330083642305,0.00140114277404648,40.0,1.0,0.08370101688699526,-0.08370101688699526,v0,hcp,30.5837097631 +5,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,30.609330083642305,0.00140114277404648,8.0,1.0,2.440447695853055,-2.440447695853055,v0,hcp,29.8623253929 +6,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.609330083642305,0.00140114277404648,24.0,1.0,0.17116191925514915,-0.17116191925514915,v0,hcp,30.5569385668 +7,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.609330083642305,0.00140114277404648,54.0,1.0,0.0314796688329192,-0.0314796688329192,v0,hcp,30.5996943679 +8,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.609330083642305,0.00140114277404648,56.0,1.0,0.013617375587499208,-0.013617375587499208,v0,hcp,30.6051618962 +9,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,30.609330083642305,0.00140114277404648,36.0,1.0,0.06058747640548754,-0.06058747640548754,v0,hcp,30.590784663 +10,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,30.609330083642305,0.00140114277404648,42.0,1.0,0.05304749988953894,-0.05304749988953894,v0,hcp,30.593092599299997 +11,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.609330083642305,0.00140114277404648,58.0,1.0,0.022714546915286443,-0.022714546915286443,v0,hcp,30.602377313 +12,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.609330083642305,0.00140114277404648,52.0,1.0,0.034726407971877225,-0.034726407971877225,v0,hcp,30.5987005628 +13,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.609330083642305,0.00140114277404648,42.0,1.0,0.04847442006001995,-0.04847442006001995,v0,hcp,30.594492388400003 +14,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.609330083642305,0.00140114277404648,20.0,1.0,0.2870353915039029,-0.2870353915039029,v0,hcp,30.5214704732 +15,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,30.609330083642305,0.00140114277404648,40.0,1.0,0.08370101688699526,-0.08370101688699526,v0,hcp,30.5837097631 +16,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,30.609330083642305,0.00140114277404648,8.0,1.0,2.440447695853055,-2.440447695853055,v0,hcp,29.8623253929 +17,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.609330083642305,0.00140114277404648,24.0,1.0,0.17116191925514915,-0.17116191925514915,v0,hcp,30.5569385668 +18,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.609330083642305,0.00140114277404648,54.0,1.0,0.0314796688329192,-0.0314796688329192,v0,hcp,30.5996943679 +19,TetraBloechl,allKp_without_spin,VASP,Zn,PBE,30.609330083642305,0.00140114277404648,56.0,1.0,0.013617375587499208,-0.013617375587499208,v0,hcp,30.6051618962 +20,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,30.609330083642305,0.00140114277404648,36.0,1.0,0.06058747640548754,-0.06058747640548754,v0,hcp,30.590784663 +21,TetraBloechl,allKp_with_spin,VASP,Zn,PBE,30.609330083642305,0.00140114277404648,42.0,1.0,0.05304749988953894,-0.05304749988953894,v0,hcp,30.593092599299997 +0,Tetra,allKp,DMol3,Ag,PBE,77.31551888806098,0.00109212746148396,7.0,1.0,1.0106277797479544,1.0106277797479544,B,bcc,78.096891 +1,Tetra,allKp,DMol3,Ag,PBE,77.31551888806098,0.00109212746148396,9.0,1.0,0.5966811302229224,0.5966811302229224,B,bcc,77.77684599999998 +2,Tetra,allKp,DMol3,Ag,PBE,77.31551888806098,0.00109212746148396,11.0,1.0,0.41496858140929055,0.41496858140929055,B,bcc,77.636354 +3,Tetra,allKp,DMol3,Ag,PBE,77.31551888806098,0.00109212746148396,13.0,1.0,0.2506044255093832,0.2506044255093832,B,bcc,77.509275 +4,Tetra,allKp,DMol3,Ag,PBE,77.31551888806098,0.00109212746148396,15.0,1.0,0.1415073112261235,0.1415073112261235,B,bcc,77.424926 +5,Tetra,allKp,DMol3,Ag,PBE,77.31551888806098,0.00109212746148396,17.0,1.0,0.08172500533887461,0.08172500533887461,B,bcc,77.37870500000002 +6,Tetra,allKp,DMol3,Ag,PBE,77.31551888806098,0.00109212746148396,19.0,1.0,0.04301738178485299,0.04301738178485299,B,bcc,77.348778 +7,Tetra,allKp,DMol3,Ag,PBE,77.31551888806098,0.00109212746148396,21.0,1.0,0.004327865850410278,0.004327865850410278,B,bcc,77.318865 +8,Tetra,allKp,DMol3,Ag,PBE,77.31551888806098,0.00109212746148396,23.0,1.0,0.009484367648902856,-0.009484367648902856,B,bcc,77.30818599999998 +9,Tetra,allKp,DMol3,Ag,PBE,77.31551888806098,0.00109212746148396,25.0,1.0,0.024824108195852,-0.024824108195852,B,bcc,77.29632600000002 +10,Tetra,allKp,DMol3,Ag,PBE,77.31551888806098,0.00109212746148396,27.0,1.0,0.03860530006168532,-0.03860530006168532,B,bcc,77.285671 +11,Tetra,allKp,DMol3,Ag,PBE,77.31551888806098,0.00109212746148396,29.0,1.0,0.0438461625150335,-0.0438461625150335,B,bcc,77.28161899999998 +12,Tetra,allKp,DMol3,Ag,PBE,77.31551888806098,0.00109212746148396,31.0,1.0,0.04437645708706612,-0.04437645708706612,B,bcc,77.28120899999998 +13,Tetra,allKp,DMol3,Ag,PBE,77.31551888806098,0.00109212746148396,33.0,1.0,0.04370000815737792,-0.04370000815737792,B,bcc,77.28173199999998 +14,Tetra,allKp,DMol3,Ag,PBE,77.31551888806098,0.00109212746148396,35.0,1.0,0.035537351952273435,-0.035537351952273435,B,bcc,77.288043 +15,Tetra,allKp,DMol3,Ag,PBE,77.31551888806098,0.00109212746148396,37.0,1.0,0.03392060020828185,-0.03392060020828185,B,bcc,77.289293 +16,Tetra,allKp,DMol3,Ag,PBE,77.31551888806098,0.00109212746148396,39.0,1.0,0.03507431425276816,-0.03507431425276816,B,bcc,77.28840100000002 +17,Tetra,allKp,DMol3,Ag,PBE,77.31551888806098,0.00109212746148396,41.0,1.0,0.010419496857601759,-0.010419496857601759,B,bcc,77.307463 +18,Tetra,allKp,DMol3,Ag,PBE,77.31551888806098,0.00109212746148396,43.0,1.0,0.007259717249123978,-0.007259717249123978,B,bcc,77.30990600000001 +19,Tetra,allKp,DMol3,Ag,PBE,77.31551888806098,0.00109212746148396,45.0,1.0,0.015591809036975528,-0.015591809036975528,B,bcc,77.303464 +20,Tetra,allKp,DMol3,Ag,PBE,77.31551888806098,0.00109212746148396,47.0,1.0,0.010419496857601759,-0.010419496857601759,B,bcc,77.307463 +21,Tetra,allKp,DMol3,Ag,PBE,77.31551888806098,0.00109212746148396,49.0,1.0,0.007259717249123978,-0.007259717249123978,B,bcc,77.30990600000001 +22,Tetra,allKp,DMol3,Ag,PBE,77.31551888806098,0.00109212746148396,51.0,1.0,0.007259717249123978,-0.007259717249123978,B,bcc,77.30990600000001 +23,Tetra,allKp,DMol3,Ag,PBE,77.31551888806098,0.00109212746148396,53.0,1.0,0.00899804872428772,-0.00899804872428772,B,bcc,77.308562 +24,Tetra,allKp,DMol3,Ag,PBE,77.31551888806098,0.00109212746148396,55.0,1.0,0.00624957075949101,-0.00624957075949101,B,bcc,77.310687 +25,Tetra,allKp,DMol3,Ag,PBE,77.31551888806098,0.00109212746148396,57.0,1.0,0.007259717249123978,-0.007259717249123978,B,bcc,77.30990600000001 +26,Tetra,allKp,DMol3,Ag,PBE,77.31551888806098,0.00109212746148396,59.0,1.0,0.004239624991360505,-0.004239624991360505,B,bcc,77.312241 +0,Tetra,allKp,DMol3,Ag,PBE,-2.54404311542807,1.10550444039602e-06,7.0,1.0,0.3654373825486668,0.3654373825486668,E0,bcc,-2.55334 +1,Tetra,allKp,DMol3,Ag,PBE,-2.54404311542807,1.10550444039602e-06,9.0,1.0,0.12947440049088546,0.12947440049088546,E0,bcc,-2.5473369999999997 +2,Tetra,allKp,DMol3,Ag,PBE,-2.54404311542807,1.10550444039602e-06,11.0,1.0,0.05176345337639601,0.05176345337639601,E0,bcc,-2.54536 +3,Tetra,allKp,DMol3,Ag,PBE,-2.54404311542807,1.10550444039602e-06,13.0,1.0,0.011827023296320498,0.011827023296320498,E0,bcc,-2.5443439999999997 +4,Tetra,allKp,DMol3,Ag,PBE,-2.54404311542807,1.10550444039602e-06,15.0,1.0,0.004437211431105965,0.004437211431105965,E0,bcc,-2.544156 +5,Tetra,allKp,DMol3,Ag,PBE,-2.54404311542807,1.10550444039602e-06,17.0,1.0,0.0034152161731479773,0.0034152161731479773,E0,bcc,-2.54413 +6,Tetra,allKp,DMol3,Ag,PBE,-2.54404311542807,1.10550444039602e-06,19.0,1.0,0.001646378226684917,0.001646378226684917,E0,bcc,-2.544085 +7,Tetra,allKp,DMol3,Ag,PBE,-2.54404311542807,1.10550444039602e-06,21.0,1.0,0.0022450652555303266,-0.0022450652555303266,E0,bcc,-2.543986 +8,Tetra,allKp,DMol3,Ag,PBE,-2.54404311542807,1.10550444039602e-06,23.0,1.0,0.002441602805129575,-0.002441602805129575,E0,bcc,-2.543981 +9,Tetra,allKp,DMol3,Ag,PBE,-2.54404311542807,1.10550444039602e-06,25.0,1.0,0.0013016850174085474,-0.0013016850174085474,E0,bcc,-2.5440099999999997 +10,Tetra,allKp,DMol3,Ag,PBE,-2.54404311542807,1.10550444039602e-06,27.0,1.0,0.0010265324479556347,-0.0010265324479556347,E0,bcc,-2.5440169999999998 +11,Tetra,allKp,DMol3,Ag,PBE,-2.54404311542807,1.10550444039602e-06,29.0,1.0,0.0017340676265338768,-0.0017340676265338768,E0,bcc,-2.5439990000000003 +12,Tetra,allKp,DMol3,Ag,PBE,-2.54404311542807,1.10550444039602e-06,31.0,1.0,0.0016947601166245009,-0.0016947601166245009,E0,bcc,-2.544 +13,Tetra,allKp,DMol3,Ag,PBE,-2.54404311542807,1.10550444039602e-06,33.0,1.0,0.0011444549777186752,-0.0011444549777186752,E0,bcc,-2.5440139999999998 +14,Tetra,allKp,DMol3,Ag,PBE,-2.54404311542807,1.10550444039602e-06,35.0,1.0,0.0006334573487396817,-0.0006334573487396817,E0,bcc,-2.5440270000000003 +15,Tetra,allKp,DMol3,Ag,PBE,-2.54404311542807,1.10550444039602e-06,37.0,1.0,0.0011051474677918431,-0.0011051474677918431,E0,bcc,-2.5440150000000004 +16,Tetra,allKp,DMol3,Ag,PBE,-2.54404311542807,1.10550444039602e-06,39.0,1.0,0.0009872249380462588,-0.0009872249380462588,E0,bcc,-2.544018 +17,Tetra,allKp,DMol3,Ag,PBE,-2.54404311542807,1.10550444039602e-06,41.0,1.0,0.00039761228921360097,-0.00039761228921360097,E0,bcc,-2.544033 +18,Tetra,allKp,DMol3,Ag,PBE,-2.54404311542807,1.10550444039602e-06,43.0,1.0,0.0002010747396143525,-0.0002010747396143525,E0,bcc,-2.544038 +19,Tetra,allKp,DMol3,Ag,PBE,-2.54404311542807,1.10550444039602e-06,45.0,1.0,0.00039761228921360097,-0.00039761228921360097,E0,bcc,-2.544033 +20,Tetra,allKp,DMol3,Ag,PBE,-2.54404311542807,1.10550444039602e-06,47.0,1.0,0.00039761228921360097,-0.00039761228921360097,E0,bcc,-2.544033 +21,Tetra,allKp,DMol3,Ag,PBE,-2.54404311542807,1.10550444039602e-06,49.0,1.0,0.0002010747396143525,-0.0002010747396143525,E0,bcc,-2.544038 +22,Tetra,allKp,DMol3,Ag,PBE,-2.54404311542807,1.10550444039602e-06,51.0,1.0,0.0002010747396143525,-0.0002010747396143525,E0,bcc,-2.544038 +23,Tetra,allKp,DMol3,Ag,PBE,-2.54404311542807,1.10550444039602e-06,53.0,1.0,0.00024038224954118462,-0.00024038224954118462,E0,bcc,-2.544037 +24,Tetra,allKp,DMol3,Ag,PBE,-2.54404311542807,1.10550444039602e-06,55.0,1.0,0.0002796897594505607,-0.0002796897594505607,E0,bcc,-2.544036 +25,Tetra,allKp,DMol3,Ag,PBE,-2.54404311542807,1.10550444039602e-06,57.0,1.0,0.0002010747396143525,-0.0002010747396143525,E0,bcc,-2.544038 +26,Tetra,allKp,DMol3,Ag,PBE,-2.54404311542807,1.10550444039602e-06,59.0,1.0,0.00012245971976068823,-0.00012245971976068823,E0,bcc,-2.5440400000000003 +0,Tetra,allKp,DMol3,Ag,PBE,18.5235072273995,3.51178259325173e-05,7.0,1.0,0.20248448060644986,-0.20248448060644986,v0,bcc,18.486 +1,Tetra,allKp,DMol3,Ag,PBE,18.5235072273995,3.51178259325173e-05,9.0,1.0,0.1549772785848798,-0.1549772785848798,v0,bcc,18.4948 +2,Tetra,allKp,DMol3,Ag,PBE,18.5235072273995,3.51178259325173e-05,11.0,1.0,0.11826716793186062,-0.11826716793186062,v0,bcc,18.5016 +3,Tetra,allKp,DMol3,Ag,PBE,18.5235072273995,3.51178259325173e-05,13.0,1.0,0.0826367664156927,-0.0826367664156927,v0,bcc,18.5082 +4,Tetra,allKp,DMol3,Ag,PBE,18.5235072273995,3.51178259325173e-05,15.0,1.0,0.052944765152206634,-0.052944765152206634,v0,bcc,18.5137 +5,Tetra,allKp,DMol3,Ag,PBE,18.5235072273995,3.51178259325173e-05,17.0,1.0,0.03944840094152765,-0.03944840094152765,v0,bcc,18.5162 +6,Tetra,allKp,DMol3,Ag,PBE,18.5235072273995,3.51178259325173e-05,19.0,1.0,0.031350582415124104,-0.031350582415124104,v0,bcc,18.5177 +7,Tetra,allKp,DMol3,Ag,PBE,18.5235072273995,3.51178259325173e-05,21.0,1.0,0.023792618457146184,-0.023792618457146184,v0,bcc,18.5191 +8,Tetra,allKp,DMol3,Ag,PBE,18.5235072273995,3.51178259325173e-05,23.0,1.0,0.01677450906761306,-0.01677450906761306,v0,bcc,18.5204 +9,Tetra,allKp,DMol3,Ag,PBE,18.5235072273995,3.51178259325173e-05,25.0,1.0,0.01299552708861451,-0.01299552708861451,v0,bcc,18.5211 +10,Tetra,allKp,DMol3,Ag,PBE,18.5235072273995,3.51178259325173e-05,27.0,1.0,0.010296254246486388,-0.010296254246486388,v0,bcc,18.5216 +11,Tetra,allKp,DMol3,Ag,PBE,18.5235072273995,3.51178259325173e-05,29.0,1.0,0.008676690541209514,-0.008676690541209514,v0,bcc,18.5219 +12,Tetra,allKp,DMol3,Ag,PBE,18.5235072273995,3.51178259325173e-05,31.0,1.0,0.005437563130636587,-0.005437563130636587,v0,bcc,18.5225 +13,Tetra,allKp,DMol3,Ag,PBE,18.5235072273995,3.51178259325173e-05,33.0,1.0,0.004357853993785338,-0.004357853993785338,v0,bcc,18.5227 +14,Tetra,allKp,DMol3,Ag,PBE,18.5235072273995,3.51178259325173e-05,35.0,1.0,0.0038179994253597135,-0.0038179994253597135,v0,bcc,18.5228 +15,Tetra,allKp,DMol3,Ag,PBE,18.5235072273995,3.51178259325173e-05,37.0,1.0,0.00219843572008284,-0.00219843572008284,v0,bcc,18.5231 +16,Tetra,allKp,DMol3,Ag,PBE,18.5235072273995,3.51178259325173e-05,39.0,1.0,0.0016585811516572151,-0.0016585811516572151,v0,bcc,18.5232 +17,Tetra,allKp,DMol3,Ag,PBE,18.5235072273995,3.51178259325173e-05,41.0,1.0,0.0005788720148059657,-0.0005788720148059657,v0,bcc,18.5234 +18,Tetra,allKp,DMol3,Ag,PBE,18.5235072273995,3.51178259325173e-05,43.0,1.0,0.0005788720148059657,-0.0005788720148059657,v0,bcc,18.5234 +19,Tetra,allKp,DMol3,Ag,PBE,18.5235072273995,3.51178259325173e-05,45.0,1.0,3.9017446380341215e-05,-3.9017446380341215e-05,v0,bcc,18.5235 +20,Tetra,allKp,DMol3,Ag,PBE,18.5235072273995,3.51178259325173e-05,47.0,1.0,0.0005788720148059657,-0.0005788720148059657,v0,bcc,18.5234 +21,Tetra,allKp,DMol3,Ag,PBE,18.5235072273995,3.51178259325173e-05,49.0,1.0,0.0005788720148059657,-0.0005788720148059657,v0,bcc,18.5234 +22,Tetra,allKp,DMol3,Ag,PBE,18.5235072273995,3.51178259325173e-05,51.0,1.0,0.0005788720148059657,-0.0005788720148059657,v0,bcc,18.5234 +23,Tetra,allKp,DMol3,Ag,PBE,18.5235072273995,3.51178259325173e-05,53.0,1.0,0.0005788720148059657,-0.0005788720148059657,v0,bcc,18.5234 +24,Tetra,allKp,DMol3,Ag,PBE,18.5235072273995,3.51178259325173e-05,55.0,1.0,0.0011187265832315904,-0.0011187265832315904,v0,bcc,18.5233 +25,Tetra,allKp,DMol3,Ag,PBE,18.5235072273995,3.51178259325173e-05,57.0,1.0,0.0005788720148059657,-0.0005788720148059657,v0,bcc,18.5234 +26,Tetra,allKp,DMol3,Ag,PBE,18.5235072273995,3.51178259325173e-05,59.0,1.0,0.0005788720148059657,-0.0005788720148059657,v0,bcc,18.5234 +0,Tetra,allKp,DMol3,Ag,PBE,5.6496480936027895,0.0006210756710676611,7.0,1.0,1.3871112872666704,1.3871112872666704,dB,bcc,5.728015 +1,Tetra,allKp,DMol3,Ag,PBE,5.6496480936027895,0.0006210756710676611,9.0,1.0,1.0935000795388223,1.0935000795388223,dB,bcc,5.711427 +2,Tetra,allKp,DMol3,Ag,PBE,5.6496480936027895,0.0006210756710676611,11.0,1.0,1.3869342850917747,1.3869342850917747,dB,bcc,5.7280050000000005 +3,Tetra,allKp,DMol3,Ag,PBE,5.6496480936027895,0.0006210756710676611,13.0,1.0,1.1586191796853569,1.1586191796853569,dB,bcc,5.715106 +4,Tetra,allKp,DMol3,Ag,PBE,5.6496480936027895,0.0006210756710676611,15.0,1.0,0.7850914899891694,0.7850914899891694,dB,bcc,5.6940029999999995 +5,Tetra,allKp,DMol3,Ag,PBE,5.6496480936027895,0.0006210756710676611,17.0,1.0,0.7096177626108525,0.7096177626108525,dB,bcc,5.689739 +6,Tetra,allKp,DMol3,Ag,PBE,5.6496480936027895,0.0006210756710676611,19.0,1.0,0.6587650377614362,0.6587650377614362,dB,bcc,5.686866 +7,Tetra,allKp,DMol3,Ag,PBE,5.6496480936027895,0.0006210756710676611,21.0,1.0,0.5275887259413796,0.5275887259413796,dB,bcc,5.679455 +8,Tetra,allKp,DMol3,Ag,PBE,5.6496480936027895,0.0006210756710676611,23.0,1.0,0.4091211702793196,0.4091211702793196,dB,bcc,5.6727620000000005 +9,Tetra,allKp,DMol3,Ag,PBE,5.6496480936027895,0.0006210756710676611,25.0,1.0,0.4040412078596227,0.4040412078596227,dB,bcc,5.672475 +10,Tetra,allKp,DMol3,Ag,PBE,5.6496480936027895,0.0006210756710676611,27.0,1.0,0.3380370968385631,0.3380370968385631,dB,bcc,5.668746 +11,Tetra,allKp,DMol3,Ag,PBE,5.6496480936027895,0.0006210756710676611,29.0,1.0,0.3153277177986068,0.3153277177986068,dB,bcc,5.667463 +12,Tetra,allKp,DMol3,Ag,PBE,5.6496480936027895,0.0006210756710676611,31.0,1.0,0.22912765862122395,0.22912765862122395,dB,bcc,5.662593 +13,Tetra,allKp,DMol3,Ag,PBE,5.6496480936027895,0.0006210756710676611,33.0,1.0,0.1813724718325896,0.1813724718325896,dB,bcc,5.659895 +14,Tetra,allKp,DMol3,Ag,PBE,5.6496480936027895,0.0006210756710676611,35.0,1.0,0.1545743425523702,0.1545743425523702,dB,bcc,5.658380999999999 +15,Tetra,allKp,DMol3,Ag,PBE,5.6496480936027895,0.0006210756710676611,37.0,1.0,0.07917141604403984,0.07917141604403984,dB,bcc,5.654121 +16,Tetra,allKp,DMol3,Ag,PBE,5.6496480936027895,0.0006210756710676611,39.0,1.0,0.10209319769390852,0.10209319769390852,dB,bcc,5.6554160000000016 +17,Tetra,allKp,DMol3,Ag,PBE,5.6496480936027895,0.0006210756710676611,41.0,1.0,0.01737995678567654,0.01737995678567654,dB,bcc,5.6506300000000005 +18,Tetra,allKp,DMol3,Ag,PBE,5.6496480936027895,0.0006210756710676611,43.0,1.0,0.01272479958574144,0.01272479958574144,dB,bcc,5.650367 +19,Tetra,allKp,DMol3,Ag,PBE,5.6496480936027895,0.0006210756710676611,45.0,1.0,0.046854132486349,-0.046854132486349,dB,bcc,5.647001 +20,Tetra,allKp,DMol3,Ag,PBE,5.6496480936027895,0.0006210756710676611,47.0,1.0,0.01737995678567654,0.01737995678567654,dB,bcc,5.6506300000000005 +21,Tetra,allKp,DMol3,Ag,PBE,5.6496480936027895,0.0006210756710676611,49.0,1.0,0.01272479958574144,0.01272479958574144,dB,bcc,5.650367 +22,Tetra,allKp,DMol3,Ag,PBE,5.6496480936027895,0.0006210756710676611,51.0,1.0,0.01272479958574144,0.01272479958574144,dB,bcc,5.650367 +23,Tetra,allKp,DMol3,Ag,PBE,5.6496480936027895,0.0006210756710676611,53.0,1.0,0.01212630577053267,-0.01212630577053267,dB,bcc,5.648963 +24,Tetra,allKp,DMol3,Ag,PBE,5.6496480936027895,0.0006210756710676611,55.0,1.0,0.02738057966765192,0.02738057966765192,dB,bcc,5.6511949999999995 +25,Tetra,allKp,DMol3,Ag,PBE,5.6496480936027895,0.0006210756710676611,57.0,1.0,0.01272479958574144,0.01272479958574144,dB,bcc,5.650367 +26,Tetra,allKp,DMol3,Ag,PBE,5.6496480936027895,0.0006210756710676611,59.0,1.0,0.031168426210539123,0.031168426210539123,dB,bcc,5.651408999999999 +0,Tetra,allKp,DMol3,Ag,PBE,79.8935107378221,0.00381801900387939,7.0,1.0,0.7526797315882994,0.7526797315882994,B,fcc,80.494853 +1,Tetra,allKp,DMol3,Ag,PBE,79.8935107378221,0.00381801900387939,9.0,1.0,0.7253646220150105,0.7253646220150105,B,fcc,80.47303000000002 +2,Tetra,allKp,DMol3,Ag,PBE,79.8935107378221,0.00381801900387939,11.0,1.0,0.5917730461606555,0.5917730461606555,B,fcc,80.366299 +3,Tetra,allKp,DMol3,Ag,PBE,79.8935107378221,0.00381801900387939,13.0,1.0,0.4381222691872525,0.4381222691872525,B,fcc,80.243542 +4,Tetra,allKp,DMol3,Ag,PBE,79.8935107378221,0.00381801900387939,15.0,1.0,0.09474394287954416,0.09474394287954416,B,fcc,79.969205 +5,Tetra,allKp,DMol3,Ag,PBE,79.8935107378221,0.00381801900387939,17.0,1.0,0.16090951691906302,0.16090951691906302,B,fcc,80.022067 +6,Tetra,allKp,DMol3,Ag,PBE,79.8935107378221,0.00381801900387939,19.0,1.0,0.06844894118791904,0.06844894118791904,B,fcc,79.948197 +7,Tetra,allKp,DMol3,Ag,PBE,79.8935107378221,0.00381801900387939,21.0,1.0,0.05735601978047888,-0.05735601978047888,B,fcc,79.847687 +8,Tetra,allKp,DMol3,Ag,PBE,79.8935107378221,0.00381801900387939,23.0,1.0,0.09243145925133954,-0.09243145925133954,B,fcc,79.819664 +9,Tetra,allKp,DMol3,Ag,PBE,79.8935107378221,0.00381801900387939,25.0,1.0,0.12029855358027484,-0.12029855358027484,B,fcc,79.7974 +10,Tetra,allKp,DMol3,Ag,PBE,79.8935107378221,0.00381801900387939,27.0,1.0,0.06480343314991263,-0.06480343314991263,B,fcc,79.841737 +11,Tetra,allKp,DMol3,Ag,PBE,79.8935107378221,0.00381801900387939,29.0,1.0,0.055508560598400175,-0.055508560598400175,B,fcc,79.849163 +12,Tetra,allKp,DMol3,Ag,PBE,79.8935107378221,0.00381801900387939,31.0,1.0,0.000900276094117677,0.000900276094117677,B,fcc,79.89423000000002 +13,Tetra,allKp,DMol3,Ag,PBE,79.8935107378221,0.00381801900387939,33.0,1.0,0.0041959129683251505,0.0041959129683251505,B,fcc,79.896863 +14,Tetra,allKp,DMol3,Ag,PBE,79.8935107378221,0.00381801900387939,35.0,1.0,0.010355957255708908,-0.010355957255708908,B,fcc,79.885237 +15,Tetra,allKp,DMol3,Ag,PBE,79.8935107378221,0.00381801900387939,37.0,1.0,0.008685639313911956,0.008685639313911956,B,fcc,79.90045 +16,Tetra,allKp,DMol3,Ag,PBE,79.8935107378221,0.00381801900387939,39.0,1.0,0.03513334427125132,0.03513334427125132,B,fcc,79.92158 +17,Tetra,allKp,DMol3,Ag,PBE,79.8935107378221,0.00381801900387939,41.0,1.0,0.010496800178677188,0.010496800178677188,B,fcc,79.90189699999998 +18,Tetra,allKp,DMol3,Ag,PBE,79.8935107378221,0.00381801900387939,43.0,1.0,0.008718182632826204,0.008718182632826204,B,fcc,79.900476 +19,Tetra,allKp,DMol3,Ag,PBE,79.8935107378221,0.00381801900387939,45.0,1.0,0.009412201006875495,-0.009412201006875495,B,fcc,79.885991 +20,Tetra,allKp,DMol3,Ag,PBE,79.8935107378221,0.00381801900387939,47.0,1.0,0.027829216186347632,-0.027829216186347632,B,fcc,79.871277 +21,Tetra,allKp,DMol3,Ag,PBE,79.8935107378221,0.00381801900387939,49.0,1.0,0.024037919531556862,-0.024037919531556862,B,fcc,79.874306 +22,Tetra,allKp,DMol3,Ag,PBE,79.8935107378221,0.00381801900387939,51.0,1.0,0.019496874875379988,-0.019496874875379988,B,fcc,79.877934 +23,Tetra,allKp,DMol3,Ag,PBE,79.8935107378221,0.00381801900387939,53.0,1.0,0.009897847458530628,-0.009897847458530628,B,fcc,79.885603 +24,Tetra,allKp,DMol3,Ag,PBE,79.8935107378221,0.00381801900387939,55.0,1.0,0.0009077860907382025,0.0009077860907382025,B,fcc,79.89423599999998 +25,Tetra,allKp,DMol3,Ag,PBE,79.8935107378221,0.00381801900387939,57.0,1.0,0.0009077860907382025,0.0009077860907382025,B,fcc,79.89423599999998 +26,Tetra,allKp,DMol3,Ag,PBE,79.8935107378221,0.00381801900387939,59.0,1.0,0.00017115009822518058,-0.00017115009822518058,B,fcc,79.893374 +0,Tetra,allKp,DMol3,Ag,PBE,-2.58160638455139,3.10452007492118e-06,7.0,1.0,0.36344097631445416,0.36344097631445416,E0,fcc,-2.590989 +1,Tetra,allKp,DMol3,Ag,PBE,-2.58160638455139,3.10452007492118e-06,9.0,1.0,0.1871553881150344,0.1871553881150344,E0,fcc,-2.5864380000000002 +2,Tetra,allKp,DMol3,Ag,PBE,-2.58160638455139,3.10452007492118e-06,11.0,1.0,0.04894686719755962,0.04894686719755962,E0,fcc,-2.58287 +3,Tetra,allKp,DMol3,Ag,PBE,-2.58160638455139,3.10452007492118e-06,13.0,1.0,0.017803467304715798,0.017803467304715798,E0,fcc,-2.582066 +4,Tetra,allKp,DMol3,Ag,PBE,-2.58160638455139,3.10452007492118e-06,15.0,1.0,0.00210661670639367,-0.00210661670639367,E0,fcc,-2.581552 +5,Tetra,allKp,DMol3,Ag,PBE,-2.58160638455139,3.10452007492118e-06,17.0,1.0,0.005825231618958429,-0.005825231618958429,E0,fcc,-2.581456 +6,Tetra,allKp,DMol3,Ag,PBE,-2.58160638455139,3.10452007492118e-06,19.0,1.0,0.007723274647260849,-0.007723274647260849,E0,fcc,-2.581407 +7,Tetra,allKp,DMol3,Ag,PBE,-2.58160638455139,3.10452007492118e-06,21.0,1.0,0.003501097298599004,-0.003501097298599004,E0,fcc,-2.581516 +8,Tetra,allKp,DMol3,Ag,PBE,-2.58160638455139,3.10452007492118e-06,23.0,1.0,0.004856842318810103,-0.004856842318810103,E0,fcc,-2.581481 +9,Tetra,allKp,DMol3,Ag,PBE,-2.58160638455139,3.10452007492118e-06,25.0,1.0,0.0019129388463536832,-0.0019129388463536832,E0,fcc,-2.581557 +10,Tetra,allKp,DMol3,Ag,PBE,-2.58160638455139,3.10452007492118e-06,27.0,1.0,0.000286044822096925,-0.000286044822096925,E0,fcc,-2.581599 +11,Tetra,allKp,DMol3,Ag,PBE,-2.58160638455139,3.10452007492118e-06,29.0,1.0,0.0006436089060399642,0.0006436089060399642,E0,fcc,-2.581623 +12,Tetra,allKp,DMol3,Ag,PBE,-2.58160638455139,3.10452007492118e-06,31.0,1.0,0.0017282049222054024,0.0017282049222054024,E0,fcc,-2.581651 +13,Tetra,allKp,DMol3,Ag,PBE,-2.58160638455139,3.10452007492118e-06,33.0,1.0,0.002231767358285285,0.002231767358285285,E0,fcc,-2.581664 +14,Tetra,allKp,DMol3,Ag,PBE,-2.58160638455139,3.10452007492118e-06,35.0,1.0,0.0016507337781997292,0.0016507337781997292,E0,fcc,-2.581649 +15,Tetra,allKp,DMol3,Ag,PBE,-2.58160638455139,3.10452007492118e-06,37.0,1.0,0.0019993539262510625,0.0019993539262510625,E0,fcc,-2.581658 +16,Tetra,allKp,DMol3,Ag,PBE,-2.58160638455139,3.10452007492118e-06,39.0,1.0,0.0016119982061882914,0.0016119982061882914,E0,fcc,-2.581648 +17,Tetra,allKp,DMol3,Ag,PBE,-2.58160638455139,3.10452007492118e-06,41.0,1.0,0.0009922290540912977,0.0009922290540912977,E0,fcc,-2.581632 +18,Tetra,allKp,DMol3,Ag,PBE,-2.58160638455139,3.10452007492118e-06,43.0,1.0,0.0007210800500456378,0.0007210800500456378,E0,fcc,-2.581625 +19,Tetra,allKp,DMol3,Ag,PBE,-2.58160638455139,3.10452007492118e-06,45.0,1.0,0.0003337243300000685,0.0003337243300000685,E0,fcc,-2.581615 +20,Tetra,allKp,DMol3,Ag,PBE,-2.58160638455139,3.10452007492118e-06,47.0,1.0,0.0001013108979486442,0.0001013108979486442,E0,fcc,-2.581609 +21,Tetra,allKp,DMol3,Ag,PBE,-2.58160638455139,3.10452007492118e-06,49.0,1.0,5.3631390062702646e-05,-5.3631390062702646e-05,E0,fcc,-2.5816049999999997 +22,Tetra,allKp,DMol3,Ag,PBE,-2.58160638455139,3.10452007492118e-06,51.0,1.0,9.236696207414038e-05,-9.236696207414038e-05,E0,fcc,-2.581604 +23,Tetra,allKp,DMol3,Ag,PBE,-2.58160638455139,3.10452007492118e-06,53.0,1.0,6.257532595440851e-05,6.257532595440851e-05,E0,fcc,-2.581608 +24,Tetra,allKp,DMol3,Ag,PBE,-2.58160638455139,3.10452007492118e-06,55.0,1.0,0.00021751761396575538,0.00021751761396575538,E0,fcc,-2.581612 +25,Tetra,allKp,DMol3,Ag,PBE,-2.58160638455139,3.10452007492118e-06,57.0,1.0,0.00021751761396575538,0.00021751761396575538,E0,fcc,-2.581612 +26,Tetra,allKp,DMol3,Ag,PBE,-2.58160638455139,3.10452007492118e-06,59.0,1.0,0.00029498875798863083,0.00029498875798863083,E0,fcc,-2.581614 +0,Tetra,allKp,DMol3,Ag,PBE,18.365126345325397,0.000135825769025747,7.0,1.0,0.17928733353787946,-0.17928733353787946,v0,fcc,18.3322 +1,Tetra,allKp,DMol3,Ag,PBE,18.365126345325397,0.000135825769025747,9.0,1.0,0.07310782987786672,-0.07310782987786672,v0,fcc,18.3517 +2,Tetra,allKp,DMol3,Ag,PBE,18.365126345325397,0.000135825769025747,11.0,1.0,0.05731703189765841,-0.05731703189765841,v0,fcc,18.3546 +3,Tetra,allKp,DMol3,Ag,PBE,18.365126345325397,0.000135825769025747,13.0,1.0,0.030091518138687236,-0.030091518138687236,v0,fcc,18.3596 +4,Tetra,allKp,DMol3,Ag,PBE,18.365126345325397,0.000135825769025747,15.0,1.0,0.009113221674244405,0.009113221674244405,v0,fcc,18.3668 +5,Tetra,allKp,DMol3,Ag,PBE,18.365126345325397,0.000135825769025747,17.0,1.0,0.033071673782146004,0.033071673782146004,v0,fcc,18.3712 +6,Tetra,allKp,DMol3,Ag,PBE,18.365126345325397,0.000135825769025747,19.0,1.0,0.04287285873537408,0.04287285873537408,v0,fcc,18.373 +7,Tetra,allKp,DMol3,Ag,PBE,18.365126345325397,0.000135825769025747,21.0,1.0,0.03252716350694839,0.03252716350694839,v0,fcc,18.3711 +8,Tetra,allKp,DMol3,Ag,PBE,18.365126345325397,0.000135825769025747,23.0,1.0,0.01782538607711595,0.01782538607711595,v0,fcc,18.3684 +9,Tetra,allKp,DMol3,Ag,PBE,18.365126345325397,0.000135825769025747,25.0,1.0,0.01183577305013572,0.01183577305013572,v0,fcc,18.3673 +10,Tetra,allKp,DMol3,Ag,PBE,18.365126345325397,0.000135825769025747,27.0,1.0,0.002034588096907644,0.002034588096907644,v0,fcc,18.3655 +11,Tetra,allKp,DMol3,Ag,PBE,18.365126345325397,0.000135825769025747,29.0,1.0,0.0017769838293595398,-0.0017769838293595398,v0,fcc,18.3648 +12,Tetra,allKp,DMol3,Ag,PBE,18.365126345325397,0.000135825769025747,31.0,1.0,0.0028660043797160656,-0.0028660043797160656,v0,fcc,18.3646 +13,Tetra,allKp,DMol3,Ag,PBE,18.365126345325397,0.000135825769025747,33.0,1.0,0.0028660043797160656,-0.0028660043797160656,v0,fcc,18.3646 +14,Tetra,allKp,DMol3,Ag,PBE,18.365126345325397,0.000135825769025747,35.0,1.0,0.005588555755607379,-0.005588555755607379,v0,fcc,18.3641 +15,Tetra,allKp,DMol3,Ag,PBE,18.365126345325397,0.000135825769025747,37.0,1.0,0.006133066030785642,-0.006133066030785642,v0,fcc,18.364 +16,Tetra,allKp,DMol3,Ag,PBE,18.365126345325397,0.000135825769025747,39.0,1.0,0.010489148232231087,-0.010489148232231087,v0,fcc,18.3632 +17,Tetra,allKp,DMol3,Ag,PBE,18.365126345325397,0.000135825769025747,41.0,1.0,0.008311107131498692,-0.008311107131498692,v0,fcc,18.3636 +18,Tetra,allKp,DMol3,Ag,PBE,18.365126345325397,0.000135825769025747,43.0,1.0,0.00776659685632043,-0.00776659685632043,v0,fcc,18.3637 +19,Tetra,allKp,DMol3,Ag,PBE,18.365126345325397,0.000135825769025747,45.0,1.0,0.00776659685632043,-0.00776659685632043,v0,fcc,18.3637 +20,Tetra,allKp,DMol3,Ag,PBE,18.365126345325397,0.000135825769025747,47.0,1.0,0.006133066030785642,-0.006133066030785642,v0,fcc,18.364 +21,Tetra,allKp,DMol3,Ag,PBE,18.365126345325397,0.000135825769025747,49.0,1.0,0.0044995352052508535,-0.0044995352052508535,v0,fcc,18.3643 +22,Tetra,allKp,DMol3,Ag,PBE,18.365126345325397,0.000135825769025747,51.0,1.0,0.0034105146548943283,-0.0034105146548943283,v0,fcc,18.3645 +23,Tetra,allKp,DMol3,Ag,PBE,18.365126345325397,0.000135825769025747,53.0,1.0,0.0017769838293595398,-0.0017769838293595398,v0,fcc,18.3648 +24,Tetra,allKp,DMol3,Ag,PBE,18.365126345325397,0.000135825769025747,55.0,1.0,0.0017769838293595398,-0.0017769838293595398,v0,fcc,18.3648 +25,Tetra,allKp,DMol3,Ag,PBE,18.365126345325397,0.000135825769025747,57.0,1.0,0.0017769838293595398,-0.0017769838293595398,v0,fcc,18.3648 +26,Tetra,allKp,DMol3,Ag,PBE,18.365126345325397,0.000135825769025747,59.0,1.0,0.0012324735541812772,-0.0012324735541812772,v0,fcc,18.3649 +0,Tetra,allKp,DMol3,Ag,PBE,5.656446905832191,0.00137835389032014,7.0,1.0,0.5332482799598317,-0.5332482799598317,dB,fcc,5.626284 +1,Tetra,allKp,DMol3,Ag,PBE,5.656446905832191,0.00137835389032014,9.0,1.0,0.13412847249337248,-0.13412847249337248,dB,fcc,5.64886 +2,Tetra,allKp,DMol3,Ag,PBE,5.656446905832191,0.00137835389032014,11.0,1.0,0.2288699257274503,-0.2288699257274503,dB,fcc,5.6435010000000005 +3,Tetra,allKp,DMol3,Ag,PBE,5.656446905832191,0.00137835389032014,13.0,1.0,0.20723422959600585,0.20723422959600585,dB,fcc,5.668169 +4,Tetra,allKp,DMol3,Ag,PBE,5.656446905832191,0.00137835389032014,15.0,1.0,0.4562034482385888,-0.4562034482385888,dB,fcc,5.630642 +5,Tetra,allKp,DMol3,Ag,PBE,5.656446905832191,0.00137835389032014,17.0,1.0,0.9947040389290684,-0.9947040389290684,dB,fcc,5.600182 +6,Tetra,allKp,DMol3,Ag,PBE,5.656446905832191,0.00137835389032014,19.0,1.0,1.2899777377377275,-1.2899777377377275,dB,fcc,5.5834800000000016 +7,Tetra,allKp,DMol3,Ag,PBE,5.656446905832191,0.00137835389032014,21.0,1.0,0.9374596228865342,-0.9374596228865342,dB,fcc,5.60342 +8,Tetra,allKp,DMol3,Ag,PBE,5.656446905832191,0.00137835389032014,23.0,1.0,0.5672095286373292,-0.5672095286373292,dB,fcc,5.624363 +9,Tetra,allKp,DMol3,Ag,PBE,5.656446905832191,0.00137835389032014,25.0,1.0,0.1673648845254817,-0.1673648845254817,dB,fcc,5.64698 +10,Tetra,allKp,DMol3,Ag,PBE,5.656446905832191,0.00137835389032014,27.0,1.0,0.04741658876075207,0.04741658876075207,dB,fcc,5.659129 +11,Tetra,allKp,DMol3,Ag,PBE,5.656446905832191,0.00137835389032014,29.0,1.0,0.2809730990566168,0.2809730990566168,dB,fcc,5.67234 +12,Tetra,allKp,DMol3,Ag,PBE,5.656446905832191,0.00137835389032014,31.0,1.0,0.1884768715289476,0.1884768715289476,dB,fcc,5.667108 +13,Tetra,allKp,DMol3,Ag,PBE,5.656446905832191,0.00137835389032014,33.0,1.0,0.06177189012782532,0.06177189012782532,dB,fcc,5.659941000000001 +14,Tetra,allKp,DMol3,Ag,PBE,5.656446905832191,0.00137835389032014,35.0,1.0,0.09108357690931948,0.09108357690931948,dB,fcc,5.661599 +15,Tetra,allKp,DMol3,Ag,PBE,5.656446905832191,0.00137835389032014,37.0,1.0,0.13593505421010366,0.13593505421010366,dB,fcc,5.664136 +16,Tetra,allKp,DMol3,Ag,PBE,5.656446905832191,0.00137835389032014,39.0,1.0,0.33408064253771,0.33408064253771,dB,fcc,5.675344 +17,Tetra,allKp,DMol3,Ag,PBE,5.656446905832191,0.00137835389032014,41.0,1.0,0.21232576505624925,0.21232576505624925,dB,fcc,5.668457 +18,Tetra,allKp,DMol3,Ag,PBE,5.656446905832191,0.00137835389032014,43.0,1.0,0.1826781783659044,0.1826781783659044,dB,fcc,5.66678 +19,Tetra,allKp,DMol3,Ag,PBE,5.656446905832191,0.00137835389032014,45.0,1.0,0.2497344075349449,0.2497344075349449,dB,fcc,5.670573 +20,Tetra,allKp,DMol3,Ag,PBE,5.656446905832191,0.00137835389032014,47.0,1.0,0.20383987262251024,0.20383987262251024,dB,fcc,5.667977 +21,Tetra,allKp,DMol3,Ag,PBE,5.656446905832191,0.00137835389032014,49.0,1.0,0.15506367007114233,0.15506367007114233,dB,fcc,5.665218 +22,Tetra,allKp,DMol3,Ag,PBE,5.656446905832191,0.00137835389032014,51.0,1.0,0.11949363761974505,0.11949363761974505,dB,fcc,5.663206 +23,Tetra,allKp,DMol3,Ag,PBE,5.656446905832191,0.00137835389032014,53.0,1.0,0.01994351200654057,0.01994351200654057,dB,fcc,5.657575 +24,Tetra,allKp,DMol3,Ag,PBE,5.656446905832191,0.00137835389032014,55.0,1.0,0.05416994482259782,0.05416994482259782,dB,fcc,5.659511 +25,Tetra,allKp,DMol3,Ag,PBE,5.656446905832191,0.00137835389032014,57.0,1.0,0.05416994482259782,0.05416994482259782,dB,fcc,5.659511 +26,Tetra,allKp,DMol3,Ag,PBE,5.656446905832191,0.00137835389032014,59.0,1.0,0.038594796418193716,0.038594796418193716,dB,fcc,5.6586300000000005 +0,Tetra,allKp,DMol3,Al,PBE,67.8647575812103,0.007414681122574021,7.0,1.0,0.13708944392585526,0.13708944392585526,B,bcc,67.95779300000001 +1,Tetra,allKp,DMol3,Al,PBE,67.8647575812103,0.007414681122574021,9.0,1.0,3.1132880954616047,3.1132880954616047,B,bcc,69.977583 +2,Tetra,allKp,DMol3,Al,PBE,67.8647575812103,0.007414681122574021,11.0,1.0,1.1430872907214034,1.1430872907214034,B,bcc,68.640511 +3,Tetra,allKp,DMol3,Al,PBE,67.8647575812103,0.007414681122574021,13.0,1.0,0.3635339277451541,0.3635339277451541,B,bcc,68.111469 +4,Tetra,allKp,DMol3,Al,PBE,67.8647575812103,0.007414681122574021,15.0,1.0,0.2021511955237372,0.2021511955237372,B,bcc,68.001947 +5,Tetra,allKp,DMol3,Al,PBE,67.8647575812103,0.007414681122574021,17.0,1.0,0.10810998790131517,-0.10810998790131517,B,bcc,67.791389 +6,Tetra,allKp,DMol3,Al,PBE,67.8647575812103,0.007414681122574021,19.0,1.0,0.044697103904042385,-0.044697103904042385,B,bcc,67.834424 +7,Tetra,allKp,DMol3,Al,PBE,67.8647575812103,0.007414681122574021,21.0,1.0,0.07246532742837057,0.07246532742837057,B,bcc,67.91393599999999 +8,Tetra,allKp,DMol3,Al,PBE,67.8647575812103,0.007414681122574021,23.0,1.0,0.08217876373162945,0.08217876373162945,B,bcc,67.920528 +9,Tetra,allKp,DMol3,Al,PBE,67.8647575812103,0.007414681122574021,25.0,1.0,0.002116829502529871,-0.002116829502529871,B,bcc,67.863321 +10,Tetra,allKp,DMol3,Al,PBE,67.8647575812103,0.007414681122574021,27.0,1.0,0.07058388317821045,-0.07058388317821045,B,bcc,67.816856 +11,Tetra,allKp,DMol3,Al,PBE,67.8647575812103,0.007414681122574021,29.0,1.0,0.09588125490970746,-0.09588125490970746,B,bcc,67.799688 +12,Tetra,allKp,DMol3,Al,PBE,67.8647575812103,0.007414681122574021,31.0,1.0,0.06419593960467769,0.06419593960467769,B,bcc,67.908324 +13,Tetra,allKp,DMol3,Al,PBE,67.8647575812103,0.007414681122574021,33.0,1.0,0.027760478165331202,-0.027760478165331202,B,bcc,67.84591800000001 +14,Tetra,allKp,DMol3,Al,PBE,67.8647575812103,0.007414681122574021,35.0,1.0,0.06158781122836202,0.06158781122836202,B,bcc,67.906554 +15,Tetra,allKp,DMol3,Al,PBE,67.8647575812103,0.007414681122574021,37.0,1.0,0.02890074243060935,0.02890074243060935,B,bcc,67.884371 +16,Tetra,allKp,DMol3,Al,PBE,67.8647575812103,0.007414681122574021,39.0,1.0,0.03061149782321041,0.03061149782321041,B,bcc,67.885532 +17,Tetra,allKp,DMol3,Al,PBE,67.8647575812103,0.007414681122574021,41.0,1.0,0.004051320431522214,0.004051320431522214,B,bcc,67.86750699999999 +18,Tetra,allKp,DMol3,Al,PBE,67.8647575812103,0.007414681122574021,43.0,1.0,0.030250485703334606,0.030250485703334606,B,bcc,67.885287 +19,Tetra,allKp,DMol3,Al,PBE,67.8647575812103,0.007414681122574021,45.0,1.0,0.03011786900621216,0.03011786900621216,B,bcc,67.88519699999999 +20,Tetra,allKp,DMol3,Al,PBE,67.8647575812103,0.007414681122574021,47.0,1.0,7.134599964499085e-05,7.134599964499085e-05,B,bcc,67.864806 +21,Tetra,allKp,DMol3,Al,PBE,67.8647575812103,0.007414681122574021,49.0,1.0,0.0039719897430980046,-0.0039719897430980046,B,bcc,67.862062 +22,Tetra,allKp,DMol3,Al,PBE,67.8647575812103,0.007414681122574021,51.0,1.0,0.0009719053508896543,-0.0009719053508896543,B,bcc,67.864098 +23,Tetra,allKp,DMol3,Al,PBE,67.8647575812103,0.007414681122574021,53.0,1.0,0.044963571487274236,0.044963571487274236,B,bcc,67.89527199999999 +24,Tetra,allKp,DMol3,Al,PBE,67.8647575812103,0.007414681122574021,55.0,1.0,0.027830967740658588,0.027830967740658588,B,bcc,67.883645 +25,Tetra,allKp,DMol3,Al,PBE,67.8647575812103,0.007414681122574021,57.0,1.0,0.020535575881222755,0.020535575881222755,B,bcc,67.878694 +26,Tetra,allKp,DMol3,Al,PBE,67.8647575812103,0.007414681122574021,59.0,1.0,0.019524981275361137,-0.019524981275361137,B,bcc,67.851507 +0,Tetra,allKp,DMol3,Al,PBE,-3.66117297782598,4.78398124156661e-06,7.0,1.0,0.042691841753624636,0.042691841753624636,E0,bcc,-3.662736 +1,Tetra,allKp,DMol3,Al,PBE,-3.66117297782598,4.78398124156661e-06,9.0,1.0,0.21621425357183868,-0.21621425357183868,E0,bcc,-3.653257 +2,Tetra,allKp,DMol3,Al,PBE,-3.66117297782598,4.78398124156661e-06,11.0,1.0,0.10655115717412317,0.10655115717412317,E0,bcc,-3.6650739999999997 +3,Tetra,allKp,DMol3,Al,PBE,-3.66117297782598,4.78398124156661e-06,13.0,1.0,0.03793805521871058,-0.03793805521871058,E0,bcc,-3.6597839999999997 +4,Tetra,allKp,DMol3,Al,PBE,-3.66117297782598,4.78398124156661e-06,15.0,1.0,0.04220019604037063,0.04220019604037063,E0,bcc,-3.662718 +5,Tetra,allKp,DMol3,Al,PBE,-3.66117297782598,4.78398124156661e-06,17.0,1.0,0.015732057170437123,-0.015732057170437123,E0,bcc,-3.660597 +6,Tetra,allKp,DMol3,Al,PBE,-3.66117297782598,4.78398124156661e-06,19.0,1.0,0.011035320550723895,0.011035320550723895,E0,bcc,-3.661577 +7,Tetra,allKp,DMol3,Al,PBE,-3.66117297782598,4.78398124156661e-06,21.0,1.0,0.00021911485931765733,0.00021911485931765733,E0,bcc,-3.6611809999999996 +8,Tetra,allKp,DMol3,Al,PBE,-3.66117297782598,4.78398124156661e-06,23.0,1.0,0.0055179631020801576,0.0055179631020801576,E0,bcc,-3.661375 +9,Tetra,allKp,DMol3,Al,PBE,-3.66117297782598,4.78398124156661e-06,25.0,1.0,0.0018852475542090856,0.0018852475542090856,E0,bcc,-3.6612419999999997 +10,Tetra,allKp,DMol3,Al,PBE,-3.66117297782598,4.78398124156661e-06,27.0,1.0,0.0016382133907274338,-0.0016382133907274338,E0,bcc,-3.661113 +11,Tetra,allKp,DMol3,Al,PBE,-3.66117297782598,4.78398124156661e-06,29.0,1.0,0.0012285086296804054,-0.0012285086296804054,E0,bcc,-3.6611279999999997 +12,Tetra,allKp,DMol3,Al,PBE,-3.66117297782598,4.78398124156661e-06,31.0,1.0,0.0009280584715921893,-0.0009280584715921893,E0,bcc,-3.661139 +13,Tetra,allKp,DMol3,Al,PBE,-3.66117297782598,4.78398124156661e-06,33.0,1.0,0.0002464285100573604,0.0002464285100573604,E0,bcc,-3.661182 +14,Tetra,allKp,DMol3,Al,PBE,-3.66117297782598,4.78398124156661e-06,35.0,1.0,0.0009007448208524859,-0.0009007448208524859,E0,bcc,-3.66114 +15,Tetra,allKp,DMol3,Al,PBE,-3.66117297782598,4.78398124156661e-06,37.0,1.0,0.0006561332710922593,0.0006561332710922593,E0,bcc,-3.661197 +16,Tetra,allKp,DMol3,Al,PBE,-3.66117297782598,4.78398124156661e-06,39.0,1.0,0.000572981012024567,-0.000572981012024567,E0,bcc,-3.6611519999999995 +17,Tetra,allKp,DMol3,Al,PBE,-3.66117297782598,4.78398124156661e-06,41.0,1.0,2.7919304163994587e-05,2.7919304163994587e-05,E0,bcc,-3.661174 +18,Tetra,allKp,DMol3,Al,PBE,-3.66117297782598,4.78398124156661e-06,43.0,1.0,0.00010864894951026179,-0.00010864894951026179,E0,bcc,-3.661169 +19,Tetra,allKp,DMol3,Al,PBE,-3.66117297782598,4.78398124156661e-06,45.0,1.0,0.0003556831129919136,0.0003556831129919136,E0,bcc,-3.6611860000000003 +20,Tetra,allKp,DMol3,Al,PBE,-3.66117297782598,4.78398124156661e-06,47.0,1.0,0.00021790355245694475,-0.00021790355245694475,E0,bcc,-3.661165 +21,Tetra,allKp,DMol3,Al,PBE,-3.66117297782598,4.78398124156661e-06,49.0,1.0,0.0003271581554036277,-0.0003271581554036277,E0,bcc,-3.661161 +22,Tetra,allKp,DMol3,Al,PBE,-3.66117297782598,4.78398124156661e-06,51.0,1.0,0.0002452172031966479,-0.0002452172031966479,E0,bcc,-3.661164 +23,Tetra,allKp,DMol3,Al,PBE,-3.66117297782598,4.78398124156661e-06,53.0,1.0,0.00027374216078493387,0.00027374216078493387,E0,bcc,-3.6611830000000003 +24,Tetra,allKp,DMol3,Al,PBE,-3.66117297782598,4.78398124156661e-06,55.0,1.0,0.00041031041447132,0.00041031041447132,E0,bcc,-3.6611879999999997 +25,Tetra,allKp,DMol3,Al,PBE,-3.66117297782598,4.78398124156661e-06,57.0,1.0,0.00010986025637097437,0.00010986025637097437,E0,bcc,-3.6611769999999995 +26,Tetra,allKp,DMol3,Al,PBE,-3.66117297782598,4.78398124156661e-06,59.0,1.0,0.0002725308539242213,-0.0002725308539242213,E0,bcc,-3.6611629999999997 +0,Tetra,allKp,DMol3,Al,PBE,16.969252131278697,0.000158810595783774,7.0,1.0,0.1370250798256432,-0.1370250798256432,v0,bcc,16.945999999999998 +1,Tetra,allKp,DMol3,Al,PBE,16.969252131278697,0.000158810595783774,9.0,1.0,0.4428723829270641,-0.4428723829270641,v0,bcc,16.8941 +2,Tetra,allKp,DMol3,Al,PBE,16.969252131278697,0.000158810595783774,11.0,1.0,0.055676400163138615,0.055676400163138615,v0,bcc,16.9787 +3,Tetra,allKp,DMol3,Al,PBE,16.969252131278697,0.000158810595783774,13.0,1.0,0.15823992165926173,-0.15823992165926173,v0,bcc,16.9424 +4,Tetra,allKp,DMol3,Al,PBE,16.969252131278697,0.000158810595783774,15.0,1.0,0.029747149033148783,0.029747149033148783,v0,bcc,16.9743 +5,Tetra,allKp,DMol3,Al,PBE,16.969252131278697,0.000158810595783774,17.0,1.0,0.009736028823869274,-0.009736028823869274,v0,bcc,16.9676 +6,Tetra,allKp,DMol3,Al,PBE,16.969252131278697,0.000158810595783774,19.0,1.0,0.016782523468164345,0.016782523468164345,v0,bcc,16.9721 +7,Tetra,allKp,DMol3,Al,PBE,16.969252131278697,0.000158810595783774,21.0,1.0,0.022111353226830856,-0.022111353226830856,v0,bcc,16.9655 +8,Tetra,allKp,DMol3,Al,PBE,16.969252131278697,0.000158810595783774,23.0,1.0,0.022675535088602303,0.022675535088602303,v0,bcc,16.9731 +9,Tetra,allKp,DMol3,Al,PBE,16.969252131278697,0.000158810595783774,25.0,1.0,0.0020751137172789922,-0.0020751137172789922,v0,bcc,16.9689 +10,Tetra,allKp,DMol3,Al,PBE,16.969252131278697,0.000158810595783774,27.0,1.0,0.00737882417569409,-0.00737882417569409,v0,bcc,16.968 +11,Tetra,allKp,DMol3,Al,PBE,16.969252131278697,0.000158810595783774,29.0,1.0,0.0008713920929399869,0.0008713920929399869,v0,bcc,16.9694 +12,Tetra,allKp,DMol3,Al,PBE,16.969252131278697,0.000158810595783774,31.0,1.0,0.00030721023114760467,-0.00030721023114760467,v0,bcc,16.9692 +13,Tetra,allKp,DMol3,Al,PBE,16.969252131278697,0.000158810595783774,33.0,1.0,0.003817897903158966,0.003817897903158966,v0,bcc,16.9699 +14,Tetra,allKp,DMol3,Al,PBE,16.969252131278697,0.000158810595783774,35.0,1.0,0.00737882417569409,-0.00737882417569409,v0,bcc,16.968 +15,Tetra,allKp,DMol3,Al,PBE,16.969252131278697,0.000158810595783774,37.0,1.0,0.0008713920929399869,0.0008713920929399869,v0,bcc,16.9694 +16,Tetra,allKp,DMol3,Al,PBE,16.969252131278697,0.000158810595783774,39.0,1.0,0.006789523013650294,-0.006789523013650294,v0,bcc,16.9681 +17,Tetra,allKp,DMol3,Al,PBE,16.969252131278697,0.000158810595783774,41.0,1.0,0.004996500227246558,0.004996500227246558,v0,bcc,16.9701 +18,Tetra,allKp,DMol3,Al,PBE,16.969252131278697,0.000158810595783774,43.0,1.0,0.0014858125552351966,-0.0014858125552351966,v0,bcc,16.969 +19,Tetra,allKp,DMol3,Al,PBE,16.969252131278697,0.000158810595783774,45.0,1.0,0.0014858125552351966,-0.0014858125552351966,v0,bcc,16.969 +20,Tetra,allKp,DMol3,Al,PBE,16.969252131278697,0.000158810595783774,47.0,1.0,0.0026644148793227877,-0.0026644148793227877,v0,bcc,16.9688 +21,Tetra,allKp,DMol3,Al,PBE,16.969252131278697,0.000158810595783774,49.0,1.0,0.0008965113931914006,-0.0008965113931914006,v0,bcc,16.9691 +22,Tetra,allKp,DMol3,Al,PBE,16.969252131278697,0.000158810595783774,51.0,1.0,0.0032285967411151703,0.0032285967411151703,v0,bcc,16.9698 +23,Tetra,allKp,DMol3,Al,PBE,16.969252131278697,0.000158810595783774,53.0,1.0,0.000282090930896191,0.000282090930896191,v0,bcc,16.9693 +24,Tetra,allKp,DMol3,Al,PBE,16.969252131278697,0.000158810595783774,55.0,1.0,0.00030721023114760467,-0.00030721023114760467,v0,bcc,16.9692 +25,Tetra,allKp,DMol3,Al,PBE,16.969252131278697,0.000158810595783774,57.0,1.0,0.0026644148793227877,-0.0026644148793227877,v0,bcc,16.9688 +26,Tetra,allKp,DMol3,Al,PBE,16.969252131278697,0.000158810595783774,59.0,1.0,0.0008713920929399869,0.0008713920929399869,v0,bcc,16.9694 +0,Tetra,allKp,DMol3,Al,PBE,4.12512813366429,0.0016956697621104198,7.0,1.0,11.568831759908875,-11.568831759908875,dB,bcc,3.647899 +1,Tetra,allKp,DMol3,Al,PBE,4.12512813366429,0.0016956697621104198,9.0,1.0,3.10901533673782,3.10901533673782,dB,bcc,4.253379 +2,Tetra,allKp,DMol3,Al,PBE,4.12512813366429,0.0016956697621104198,11.0,1.0,0.16984038888669578,-0.16984038888669578,dB,bcc,4.1181220000000005 +3,Tetra,allKp,DMol3,Al,PBE,4.12512813366429,0.0016956697621104198,13.0,1.0,2.0836896103723572,2.0836896103723572,dB,bcc,4.211083 +4,Tetra,allKp,DMol3,Al,PBE,4.12512813366429,0.0016956697621104198,15.0,1.0,0.03296543262770788,0.03296543262770788,dB,bcc,4.126488 +5,Tetra,allKp,DMol3,Al,PBE,4.12512813366429,0.0016956697621104198,17.0,1.0,0.344883016350626,0.344883016350626,dB,bcc,4.139355 +6,Tetra,allKp,DMol3,Al,PBE,4.12512813366429,0.0016956697621104198,19.0,1.0,0.06693449451321858,-0.06693449451321858,dB,bcc,4.122367 +7,Tetra,allKp,DMol3,Al,PBE,4.12512813366429,0.0016956697621104198,21.0,1.0,0.4463344104502848,0.4463344104502848,dB,bcc,4.14354 +8,Tetra,allKp,DMol3,Al,PBE,4.12512813366429,0.0016956697621104198,23.0,1.0,1.3234045560615673,-1.3234045560615673,dB,bcc,4.070536 +9,Tetra,allKp,DMol3,Al,PBE,4.12512813366429,0.0016956697621104198,25.0,1.0,0.1229085133844433,-0.1229085133844433,dB,bcc,4.120058 +10,Tetra,allKp,DMol3,Al,PBE,4.12512813366429,0.0016956697621104198,27.0,1.0,0.1984875637896356,0.1984875637896356,dB,bcc,4.1333160000000015 +11,Tetra,allKp,DMol3,Al,PBE,4.12512813366429,0.0016956697621104198,29.0,1.0,0.12661100859115085,0.12661100859115085,dB,bcc,4.130351 +12,Tetra,allKp,DMol3,Al,PBE,4.12512813366429,0.0016956697621104198,31.0,1.0,0.3251810181317874,-0.3251810181317874,dB,bcc,4.111714 +13,Tetra,allKp,DMol3,Al,PBE,4.12512813366429,0.0016956697621104198,33.0,1.0,0.10496319618231906,0.10496319618231906,dB,bcc,4.1294580000000005 +14,Tetra,allKp,DMol3,Al,PBE,4.12512813366429,0.0016956697621104198,35.0,1.0,0.03708651673688858,0.03708651673688858,dB,bcc,4.126658 +15,Tetra,allKp,DMol3,Al,PBE,4.12512813366429,0.0016956697621104198,37.0,1.0,0.060946801719286375,-0.060946801719286375,dB,bcc,4.122614 +16,Tetra,allKp,DMol3,Al,PBE,4.12512813366429,0.0016956697621104198,39.0,1.0,0.20600248187106632,0.20600248187106632,dB,bcc,4.1336260000000005 +17,Tetra,allKp,DMol3,Al,PBE,4.12512813366429,0.0016956697621104198,41.0,1.0,0.1993425027742328,-0.1993425027742328,dB,bcc,4.116905 +18,Tetra,allKp,DMol3,Al,PBE,4.12512813366429,0.0016956697621104198,43.0,1.0,0.03706227506565469,0.03706227506565469,dB,bcc,4.126657 +19,Tetra,allKp,DMol3,Al,PBE,4.12512813366429,0.0016956697621104198,45.0,1.0,0.00153046553330081,-0.00153046553330081,dB,bcc,4.125065 +20,Tetra,allKp,DMol3,Al,PBE,4.12512813366429,0.0016956697621104198,47.0,1.0,0.14423470357571594,0.14423470357571594,dB,bcc,4.131078 +21,Tetra,allKp,DMol3,Al,PBE,4.12512813366429,0.0016956697621104198,49.0,1.0,0.01151803408026576,-0.01151803408026576,dB,bcc,4.1246529999999995 +22,Tetra,allKp,DMol3,Al,PBE,4.12512813366429,0.0016956697621104198,51.0,1.0,0.12652052239779835,-0.12652052239779835,dB,bcc,4.119909 +23,Tetra,allKp,DMol3,Al,PBE,4.12512813366429,0.0016956697621104198,53.0,1.0,0.07217069549896463,-0.07217069549896463,dB,bcc,4.1221510000000015 +24,Tetra,allKp,DMol3,Al,PBE,4.12512813366429,0.0016956697621104198,55.0,1.0,0.05440155048703922,-0.05440155048703922,dB,bcc,4.122884 +25,Tetra,allKp,DMol3,Al,PBE,4.12512813366429,0.0016956697621104198,57.0,1.0,0.11509621475666584,0.11509621475666584,dB,bcc,4.129876 +26,Tetra,allKp,DMol3,Al,PBE,4.12512813366429,0.0016956697621104198,59.0,1.0,0.03122651279066588,-0.03122651279066588,dB,bcc,4.12384 +0,Tetra,allKp,DMol3,Al,PBE,78.1671001851093,0.0105421582445207,7.0,1.0,5.067267182114605,5.067267182114605,B,fcc,82.128036 +1,Tetra,allKp,DMol3,Al,PBE,78.1671001851093,0.0105421582445207,10.0,1.0,1.5826221159044072,1.5826221159044072,B,fcc,79.40419 +2,Tetra,allKp,DMol3,Al,PBE,78.1671001851093,0.0105421582445207,12.0,1.0,1.3027260608335685,-1.3027260608335685,B,fcc,77.148797 +3,Tetra,allKp,DMol3,Al,PBE,78.1671001851093,0.0105421582445207,15.0,1.0,0.7479517389346382,-0.7479517389346382,B,fcc,77.582448 +4,Tetra,allKp,DMol3,Al,PBE,78.1671001851093,0.0105421582445207,17.0,1.0,0.15501302315467422,-0.15501302315467422,B,fcc,78.04593100000002 +5,Tetra,allKp,DMol3,Al,PBE,78.1671001851093,0.0105421582445207,20.0,1.0,0.13743482185765013,0.13743482185765013,B,fcc,78.274529 +6,Tetra,allKp,DMol3,Al,PBE,78.1671001851093,0.0105421582445207,22.0,1.0,0.17669222061743894,-0.17669222061743894,B,fcc,78.02898499999998 +7,Tetra,allKp,DMol3,Al,PBE,78.1671001851093,0.0105421582445207,25.0,1.0,0.12075261160663228,0.12075261160663228,B,fcc,78.261489 +8,Tetra,allKp,DMol3,Al,PBE,78.1671001851093,0.0105421582445207,27.0,1.0,0.12737816121479506,0.12737816121479506,B,fcc,78.26666800000002 +9,Tetra,allKp,DMol3,Al,PBE,78.1671001851093,0.0105421582445207,30.0,1.0,0.05573292956695821,0.05573292956695821,B,fcc,78.210665 +10,Tetra,allKp,DMol3,Al,PBE,78.1671001851093,0.0105421582445207,33.0,1.0,0.007958354443192203,0.007958354443192203,B,fcc,78.173321 +11,Tetra,allKp,DMol3,Al,PBE,78.1671001851093,0.0105421582445207,35.0,1.0,0.0665921915819223,-0.0665921915819223,B,fcc,78.115047 +12,Tetra,allKp,DMol3,Al,PBE,78.1671001851093,0.0105421582445207,37.0,1.0,0.02095615016023803,0.02095615016023803,B,fcc,78.183481 +13,Tetra,allKp,DMol3,Al,PBE,78.1671001851093,0.0105421582445207,40.0,1.0,0.012240207028332228,0.012240207028332228,B,fcc,78.176668 +14,Tetra,allKp,DMol3,Al,PBE,78.1671001851093,0.0105421582445207,42.0,1.0,0.014717425978524453,-0.014717425978524453,B,fcc,78.155596 +15,Tetra,allKp,DMol3,Al,PBE,78.1671001851093,0.0105421582445207,45.0,1.0,0.028472099947412507,0.028472099947412507,B,fcc,78.189356 +16,Tetra,allKp,DMol3,Al,PBE,78.1671001851093,0.0105421582445207,47.0,1.0,0.009724276698646842,-0.009724276698646842,B,fcc,78.159499 +17,Tetra,allKp,DMol3,Al,PBE,78.1671001851093,0.0105421582445207,49.0,1.0,0.05673894132477385,-0.05673894132477385,B,fcc,78.122749 +18,Tetra,allKp,DMol3,Al,PBE,78.1671001851093,0.0105421582445207,51.0,1.0,0.012096118554880438,-0.012096118554880438,B,fcc,78.157645 +19,Tetra,allKp,DMol3,Al,PBE,78.1671001851093,0.0105421582445207,53.0,1.0,0.029000928850623976,-0.029000928850623976,B,fcc,78.14443100000003 +20,Tetra,allKp,DMol3,Al,PBE,78.1671001851093,0.0105421582445207,55.0,1.0,0.02030626037439029,0.02030626037439029,B,fcc,78.182973 +21,Tetra,allKp,DMol3,Al,PBE,78.1671001851093,0.0105421582445207,57.0,1.0,0.0021285360295451093,0.0021285360295451093,B,fcc,78.168764 +0,Tetra,allKp,DMol3,Al,PBE,-3.76638273216067,1.81957686849912e-05,7.0,1.0,0.5517035659148064,0.5517035659148064,E0,fcc,-3.7871620000000004 +1,Tetra,allKp,DMol3,Al,PBE,-3.76638273216067,1.81957686849912e-05,10.0,1.0,0.01942798203755921,-0.01942798203755921,E0,fcc,-3.765651 +2,Tetra,allKp,DMol3,Al,PBE,-3.76638273216067,1.81957686849912e-05,12.0,1.0,0.06610406689183615,-0.06610406689183615,E0,fcc,-3.763893 +3,Tetra,allKp,DMol3,Al,PBE,-3.76638273216067,1.81957686849912e-05,15.0,1.0,0.10685935144889648,-0.10685935144889648,E0,fcc,-3.7623580000000003 +4,Tetra,allKp,DMol3,Al,PBE,-3.76638273216067,1.81957686849912e-05,17.0,1.0,0.026823292033060664,0.026823292033060664,E0,fcc,-3.767393 +5,Tetra,allKp,DMol3,Al,PBE,-3.76638273216067,1.81957686849912e-05,20.0,1.0,0.013135472304650031,-0.013135472304650031,E0,fcc,-3.765888 +6,Tetra,allKp,DMol3,Al,PBE,-3.76638273216067,1.81957686849912e-05,22.0,1.0,0.0071350199854984565,-0.0071350199854984565,E0,fcc,-3.766114 +7,Tetra,allKp,DMol3,Al,PBE,-3.76638273216067,1.81957686849912e-05,25.0,1.0,0.015418830266805269,-0.015418830266805269,E0,fcc,-3.765802 +8,Tetra,allKp,DMol3,Al,PBE,-3.76638273216067,1.81957686849912e-05,27.0,1.0,0.009724657990872763,0.009724657990872763,E0,fcc,-3.766749 +9,Tetra,allKp,DMol3,Al,PBE,-3.76638273216067,1.81957686849912e-05,30.0,1.0,0.0009487129484947027,-0.0009487129484947027,E0,fcc,-3.766347 +10,Tetra,allKp,DMol3,Al,PBE,-3.76638273216067,1.81957686849912e-05,33.0,1.0,0.002541753387205737,-0.002541753387205737,E0,fcc,-3.766287 +11,Tetra,allKp,DMol3,Al,PBE,-3.76638273216067,1.81957686849912e-05,35.0,1.0,0.0020903919295782152,-0.0020903919295782152,E0,fcc,-3.766304 +12,Tetra,allKp,DMol3,Al,PBE,-3.76638273216067,1.81957686849912e-05,37.0,1.0,0.002874584104407064,0.002874584104407064,E0,fcc,-3.7664910000000003 +13,Tetra,allKp,DMol3,Al,PBE,-3.76638273216067,1.81957686849912e-05,40.0,1.0,0.00032571940247648305,0.00032571940247648305,E0,fcc,-3.7663949999999997 +14,Tetra,allKp,DMol3,Al,PBE,-3.76638273216067,1.81957686849912e-05,42.0,1.0,0.0002849460990327543,-0.0002849460990327543,E0,fcc,-3.766372 +15,Tetra,allKp,DMol3,Al,PBE,-3.76638273216067,1.81957686849912e-05,45.0,1.0,0.0009629355779561805,0.0009629355779561805,E0,fcc,-3.7664190000000004 +16,Tetra,allKp,DMol3,Al,PBE,-3.76638273216067,1.81957686849912e-05,47.0,1.0,0.00013986468462430765,0.00013986468462430765,E0,fcc,-3.7663879999999996 +17,Tetra,allKp,DMol3,Al,PBE,-3.76638273216067,1.81957686849912e-05,49.0,1.0,0.0016921318198916133,-0.0016921318198916133,E0,fcc,-3.766319 +18,Tetra,allKp,DMol3,Al,PBE,-3.76638273216067,1.81957686849912e-05,51.0,1.0,0.0008301822080685071,0.0008301822080685071,E0,fcc,-3.766414 +19,Tetra,allKp,DMol3,Al,PBE,-3.76638273216067,1.81957686849912e-05,53.0,1.0,0.0005770035128021427,-0.0005770035128021427,E0,fcc,-3.766361 +20,Tetra,allKp,DMol3,Al,PBE,-3.76638273216067,1.81957686849912e-05,55.0,1.0,0.0006443274902163317,0.0006443274902163317,E0,fcc,-3.766407 +21,Tetra,allKp,DMol3,Al,PBE,-3.76638273216067,1.81957686849912e-05,57.0,1.0,0.00036459812096771636,-0.00036459812096771636,E0,fcc,-3.766369 +0,Tetra,allKp,DMol3,Al,PBE,16.4598092778869,0.000293564647320921,7.0,1.0,0.4399156555488186,-0.4399156555488186,v0,fcc,16.3874 +1,Tetra,allKp,DMol3,Al,PBE,16.4598092778869,0.000293564647320921,10.0,1.0,0.3657957201714981,-0.3657957201714981,v0,fcc,16.3996 +2,Tetra,allKp,DMol3,Al,PBE,16.4598092778869,0.000293564647320921,12.0,1.0,0.15254902084822364,-0.15254902084822364,v0,fcc,16.4347 +3,Tetra,allKp,DMol3,Al,PBE,16.4598092778869,0.000293564647320921,15.0,1.0,0.08328940910219143,-0.08328940910219143,v0,fcc,16.4461 +4,Tetra,allKp,DMol3,Al,PBE,16.4598092778869,0.000293564647320921,17.0,1.0,0.03214327714116677,0.03214327714116677,v0,fcc,16.4651 +5,Tetra,allKp,DMol3,Al,PBE,16.4598092778869,0.000293564647320921,20.0,1.0,0.009777014178781912,-0.009777014178781912,v0,fcc,16.4582 +6,Tetra,allKp,DMol3,Al,PBE,16.4598092778869,0.000293564647320921,22.0,1.0,0.0030940691857603785,-0.0030940691857603785,v0,fcc,16.4593 +7,Tetra,allKp,DMol3,Al,PBE,16.4598092778869,0.000293564647320921,25.0,1.0,0.017675040079647125,-0.017675040079647125,v0,fcc,16.4569 +8,Tetra,allKp,DMol3,Al,PBE,16.4598092778869,0.000293564647320921,27.0,1.0,0.01756230624728002,0.01756230624728002,v0,fcc,16.4627 +9,Tetra,allKp,DMol3,Al,PBE,16.4598092778869,0.000293564647320921,30.0,1.0,0.004196416261193787,0.004196416261193787,v0,fcc,16.4605 +10,Tetra,allKp,DMol3,Al,PBE,16.4598092778869,0.000293564647320921,33.0,1.0,0.005411497169015884,0.005411497169015884,v0,fcc,16.4607 +11,Tetra,allKp,DMol3,Al,PBE,16.4598092778869,0.000293564647320921,35.0,1.0,0.007346852363137717,-0.007346852363137717,v0,fcc,16.4586 +12,Tetra,allKp,DMol3,Al,PBE,16.4598092778869,0.000293564647320921,37.0,1.0,0.013917063523792149,0.013917063523792149,v0,fcc,16.4621 +13,Tetra,allKp,DMol3,Al,PBE,16.4598092778869,0.000293564647320921,40.0,1.0,0.0017662544455495934,0.0017662544455495934,v0,fcc,16.4601 +14,Tetra,allKp,DMol3,Al,PBE,16.4598092778869,0.000293564647320921,42.0,1.0,0.0005511735377274963,0.0005511735377274963,v0,fcc,16.4599 +15,Tetra,allKp,DMol3,Al,PBE,16.4598092778869,0.000293564647320921,45.0,1.0,0.0006639073700946006,-0.0006639073700946006,v0,fcc,16.4597 +16,Tetra,allKp,DMol3,Al,PBE,16.4598092778869,0.000293564647320921,47.0,1.0,0.006019037622926932,0.006019037622926932,v0,fcc,16.4608 +17,Tetra,allKp,DMol3,Al,PBE,16.4598092778869,0.000293564647320921,49.0,1.0,0.0037016096396714267,-0.0037016096396714267,v0,fcc,16.4592 +18,Tetra,allKp,DMol3,Al,PBE,16.4598092778869,0.000293564647320921,51.0,1.0,0.0066265780768379814,0.0066265780768379814,v0,fcc,16.4609 +19,Tetra,allKp,DMol3,Al,PBE,16.4598092778869,0.000293564647320921,53.0,1.0,0.0018789882779382816,-0.0018789882779382816,v0,fcc,16.4595 +20,Tetra,allKp,DMol3,Al,PBE,16.4598092778869,0.000293564647320921,55.0,1.0,0.0011587139916385447,0.0011587139916385447,v0,fcc,16.46 +21,Tetra,allKp,DMol3,Al,PBE,16.4598092778869,0.000293564647320921,57.0,1.0,0.0005511735377274963,0.0005511735377274963,v0,fcc,16.4599 +0,Tetra,allKp,DMol3,Al,PBE,5.0353086119023205,0.00444627907999661,7.0,1.0,0.2659144242056988,-0.2659144242056988,dB,fcc,5.0219190000000005 +1,Tetra,allKp,DMol3,Al,PBE,5.0353086119023205,0.00444627907999661,10.0,1.0,7.5946166873216905,7.5946166873216905,dB,fcc,5.417721 +2,Tetra,allKp,DMol3,Al,PBE,5.0353086119023205,0.00444627907999661,12.0,1.0,3.2580602450045735,3.2580602450045735,dB,fcc,5.199362000000002 +3,Tetra,allKp,DMol3,Al,PBE,5.0353086119023205,0.00444627907999661,15.0,1.0,1.9607812689832111,1.9607812689832111,dB,fcc,5.13404 +4,Tetra,allKp,DMol3,Al,PBE,5.0353086119023205,0.00444627907999661,17.0,1.0,0.4708428008094314,0.4708428008094314,dB,fcc,5.059017 +5,Tetra,allKp,DMol3,Al,PBE,5.0353086119023205,0.00444627907999661,20.0,1.0,0.2957989121555004,0.2957989121555004,dB,fcc,5.050203 +6,Tetra,allKp,DMol3,Al,PBE,5.0353086119023205,0.00444627907999661,22.0,1.0,0.3893383625253714,0.3893383625253714,dB,fcc,5.054913 +7,Tetra,allKp,DMol3,Al,PBE,5.0353086119023205,0.00444627907999661,25.0,1.0,0.5477000562088769,0.5477000562088769,dB,fcc,5.062887 +8,Tetra,allKp,DMol3,Al,PBE,5.0353086119023205,0.00444627907999661,27.0,1.0,0.018243408162688463,-0.018243408162688463,dB,fcc,5.03439 +9,Tetra,allKp,DMol3,Al,PBE,5.0353086119023205,0.00444627907999661,30.0,1.0,0.21995894901334875,-0.21995894901334875,dB,fcc,5.0242330000000015 +10,Tetra,allKp,DMol3,Al,PBE,5.0353086119023205,0.00444627907999661,33.0,1.0,0.4748589162102136,-0.4748589162102136,dB,fcc,5.011398000000002 +11,Tetra,allKp,DMol3,Al,PBE,5.0353086119023205,0.00444627907999661,35.0,1.0,0.44079499010675255,0.44079499010675255,dB,fcc,5.057504 +12,Tetra,allKp,DMol3,Al,PBE,5.0353086119023205,0.00444627907999661,37.0,1.0,0.6807052862916934,-0.6807052862916934,dB,fcc,5.0010330000000005 +13,Tetra,allKp,DMol3,Al,PBE,5.0353086119023205,0.00444627907999661,40.0,1.0,0.0512106029851936,-0.0512106029851936,dB,fcc,5.03273 +14,Tetra,allKp,DMol3,Al,PBE,5.0353086119023205,0.00444627907999661,42.0,1.0,0.0037656460990769533,-0.0037656460990769533,dB,fcc,5.035119 +15,Tetra,allKp,DMol3,Al,PBE,5.0353086119023205,0.00444627907999661,45.0,1.0,0.1322538221776124,0.1322538221776124,dB,fcc,5.041968 +16,Tetra,allKp,DMol3,Al,PBE,5.0353086119023205,0.00444627907999661,47.0,1.0,0.3748054658995531,-0.3748054658995531,dB,fcc,5.016436 +17,Tetra,allKp,DMol3,Al,PBE,5.0353086119023205,0.00444627907999661,49.0,1.0,0.15002830372347614,0.15002830372347614,dB,fcc,5.042863 +18,Tetra,allKp,DMol3,Al,PBE,5.0353086119023205,0.00444627907999661,51.0,1.0,0.2996164299971361,-0.2996164299971361,dB,fcc,5.020222 +19,Tetra,allKp,DMol3,Al,PBE,5.0353086119023205,0.00444627907999661,53.0,1.0,0.0439374876139637,0.0439374876139637,dB,fcc,5.037521 +20,Tetra,allKp,DMol3,Al,PBE,5.0353086119023205,0.00444627907999661,55.0,1.0,0.0211583475769793,0.0211583475769793,dB,fcc,5.0363739999999995 +21,Tetra,allKp,DMol3,Al,PBE,5.0353086119023205,0.00444627907999661,57.0,1.0,0.0452129566981992,-0.0452129566981992,dB,fcc,5.033032 +0,Tetra,allKp,DMol3,Au,PBE,122.432424688013,0.00139503373129591,7.0,1.0,2.7396070285581757,2.7396070285581757,B,bcc,125.786592 +1,Tetra,allKp,DMol3,Au,PBE,122.432424688013,0.00139503373129591,9.0,1.0,0.6906122411131023,0.6906122411131023,B,bcc,123.27795800000001 +2,Tetra,allKp,DMol3,Au,PBE,122.432424688013,0.00139503373129591,11.0,1.0,0.7013169217019289,0.7013169217019289,B,bcc,123.29106399999999 +3,Tetra,allKp,DMol3,Au,PBE,122.432424688013,0.00139503373129591,13.0,1.0,0.4381390904851737,0.4381390904851737,B,bcc,122.968849 +4,Tetra,allKp,DMol3,Au,PBE,122.432424688013,0.00139503373129591,15.0,1.0,0.34273217495796693,0.34273217495796693,B,bcc,122.85203999999999 +5,Tetra,allKp,DMol3,Au,PBE,122.432424688013,0.00139503373129591,17.0,1.0,0.2574818825897672,0.2574818825897672,B,bcc,122.747666 +6,Tetra,allKp,DMol3,Au,PBE,122.432424688013,0.00139503373129591,19.0,1.0,0.1954158080236293,0.1954158080236293,B,bcc,122.671677 +7,Tetra,allKp,DMol3,Au,PBE,122.432424688013,0.00139503373129591,21.0,1.0,0.15577108145409996,0.15577108145409996,B,bcc,122.623139 +8,Tetra,allKp,DMol3,Au,PBE,122.432424688013,0.00139503373129591,23.0,1.0,0.11736948962104815,0.11736948962104815,B,bcc,122.576123 +9,Tetra,allKp,DMol3,Au,PBE,122.432424688013,0.00139503373129591,25.0,1.0,0.0908356689581319,0.0908356689581319,B,bcc,122.54363700000002 +10,Tetra,allKp,DMol3,Au,PBE,122.432424688013,0.00139503373129591,27.0,1.0,0.08912533772410641,0.08912533772410641,B,bcc,122.54154299999999 +11,Tetra,allKp,DMol3,Au,PBE,122.432424688013,0.00139503373129591,29.0,1.0,0.06171511523972181,0.06171511523972181,B,bcc,122.50798400000001 +12,Tetra,allKp,DMol3,Au,PBE,122.432424688013,0.00139503373129591,31.0,1.0,0.06358553478408482,0.06358553478408482,B,bcc,122.510274 +13,Tetra,allKp,DMol3,Au,PBE,122.432424688013,0.00139503373129591,33.0,1.0,0.05412807281720505,0.05412807281720505,B,bcc,122.498695 +14,Tetra,allKp,DMol3,Au,PBE,122.432424688013,0.00139503373129591,35.0,1.0,0.050054805451384334,0.050054805451384334,B,bcc,122.49370800000001 +15,Tetra,allKp,DMol3,Au,PBE,122.432424688013,0.00139503373129591,37.0,1.0,0.04500140557323685,0.04500140557323685,B,bcc,122.487521 +16,Tetra,allKp,DMol3,Au,PBE,122.432424688013,0.00139503373129591,39.0,1.0,0.038808601649504997,0.038808601649504997,B,bcc,122.47993899999999 +17,Tetra,allKp,DMol3,Au,PBE,122.432424688013,0.00139503373129591,41.0,1.0,0.03092588591908273,0.03092588591908273,B,bcc,122.47028799999998 +18,Tetra,allKp,DMol3,Au,PBE,122.432424688013,0.00139503373129591,43.0,1.0,0.030966724773764463,0.030966724773764463,B,bcc,122.47033799999998 +19,Tetra,allKp,DMol3,Au,PBE,122.432424688013,0.00139503373129591,45.0,1.0,0.0278450027220084,0.0278450027220084,B,bcc,122.466516 +20,Tetra,allKp,DMol3,Au,PBE,122.432424688013,0.00139503373129591,47.0,1.0,0.025867585378385974,0.025867585378385974,B,bcc,122.464095 +21,Tetra,allKp,DMol3,Au,PBE,122.432424688013,0.00139503373129591,49.0,1.0,0.021978092858627264,0.021978092858627264,B,bcc,122.459333 +22,Tetra,allKp,DMol3,Au,PBE,122.432424688013,0.00139503373129591,51.0,1.0,0.01514166858513266,0.01514166858513266,B,bcc,122.45096299999999 +23,Tetra,allKp,DMol3,Au,PBE,122.432424688013,0.00139503373129591,53.0,1.0,0.01514166858513266,0.01514166858513266,B,bcc,122.45096299999999 +24,Tetra,allKp,DMol3,Au,PBE,122.432424688013,0.00139503373129591,55.0,1.0,0.012181668397897222,0.012181668397897222,B,bcc,122.44733899999999 +25,Tetra,allKp,DMol3,Au,PBE,122.432424688013,0.00139503373129591,57.0,1.0,0.009509173747617007,0.009509173747617007,B,bcc,122.44406699999999 +26,Tetra,allKp,DMol3,Au,PBE,122.432424688013,0.00139503373129591,59.0,1.0,0.01070820252103508,0.01070820252103508,B,bcc,122.445535 +0,Tetra,allKp,DMol3,Au,PBE,-3.02369533383326,7.658849325841859e-07,7.0,1.0,0.4604850895836961,0.4604850895836961,E0,bcc,-3.037619 +1,Tetra,allKp,DMol3,Au,PBE,-3.02369533383326,7.658849325841859e-07,9.0,1.0,0.16323291938554635,0.16323291938554635,E0,bcc,-3.0286310000000003 +2,Tetra,allKp,DMol3,Au,PBE,-3.02369533383326,7.658849325841859e-07,11.0,1.0,0.07688162695257844,0.07688162695257844,E0,bcc,-3.02602 +3,Tetra,allKp,DMol3,Au,PBE,-3.02369533383326,7.658849325841859e-07,13.0,1.0,0.047348228200134,0.047348228200134,E0,bcc,-3.025127 +4,Tetra,allKp,DMol3,Au,PBE,-3.02369533383326,7.658849325841859e-07,15.0,1.0,0.0309775312432954,0.0309775312432954,E0,bcc,-3.024632 +5,Tetra,allKp,DMol3,Au,PBE,-3.02369533383326,7.658849325841859e-07,17.0,1.0,0.017947117907950668,0.017947117907950668,E0,bcc,-3.024238 +6,Tetra,allKp,DMol3,Au,PBE,-3.02369533383326,7.658849325841859e-07,19.0,1.0,0.01301937276336755,0.01301937276336755,E0,bcc,-3.024089 +7,Tetra,allKp,DMol3,Au,PBE,-3.02369533383326,7.658849325841859e-07,21.0,1.0,0.01004288240758806,0.01004288240758806,E0,bcc,-3.0239990000000003 +8,Tetra,allKp,DMol3,Au,PBE,-3.02369533383326,7.658849325841859e-07,23.0,1.0,0.006371877635434076,0.006371877635434076,E0,bcc,-3.023888 +9,Tetra,allKp,DMol3,Au,PBE,-3.02369533383326,7.658849325841859e-07,25.0,1.0,0.004850560342482727,0.004850560342482727,E0,bcc,-3.0238419999999997 +10,Tetra,allKp,DMol3,Au,PBE,-3.02369533383326,7.658849325841859e-07,27.0,1.0,0.004453694961699399,0.004453694961699399,E0,bcc,-3.02383 +11,Tetra,allKp,DMol3,Au,PBE,-3.02369533383326,7.658849325841859e-07,29.0,1.0,0.002932377668748048,0.002932377668748048,E0,bcc,-3.023784 +12,Tetra,allKp,DMol3,Au,PBE,-3.02369533383326,7.658849325841859e-07,31.0,1.0,0.002700872863294779,0.002700872863294779,E0,bcc,-3.023777 +13,Tetra,allKp,DMol3,Au,PBE,-3.02369533383326,7.658849325841859e-07,33.0,1.0,0.002370151712649349,0.002370151712649349,E0,bcc,-3.023767 +14,Tetra,allKp,DMol3,Au,PBE,-3.02369533383326,7.658849325841859e-07,35.0,1.0,0.002006358446949658,0.002006358446949658,E0,bcc,-3.023756 +15,Tetra,allKp,DMol3,Au,PBE,-3.02369533383326,7.658849325841859e-07,37.0,1.0,0.0016425651812352802,0.0016425651812352802,E0,bcc,-3.023745 +16,Tetra,allKp,DMol3,Au,PBE,-3.02369533383326,7.658849325841859e-07,39.0,1.0,0.0014441324908509596,0.0014441324908509596,E0,bcc,-3.023739 +17,Tetra,allKp,DMol3,Au,PBE,-3.02369533383326,7.658849325841859e-07,41.0,1.0,0.0011464834552744796,0.0011464834552744796,E0,bcc,-3.02373 +18,Tetra,allKp,DMol3,Au,PBE,-3.02369533383326,7.658849325841859e-07,43.0,1.0,0.0010141949950133703,0.0010141949950133703,E0,bcc,-3.023726 +19,Tetra,allKp,DMol3,Au,PBE,-3.02369533383326,7.658849325841859e-07,45.0,1.0,0.0009149786498212102,0.0009149786498212102,E0,bcc,-3.023723 +20,Tetra,allKp,DMol3,Au,PBE,-3.02369533383326,7.658849325841859e-07,47.0,1.0,0.0009149786498212102,0.0009149786498212102,E0,bcc,-3.023723 +21,Tetra,allKp,DMol3,Au,PBE,-3.02369533383326,7.658849325841859e-07,49.0,1.0,0.000749618074505839,0.000749618074505839,E0,bcc,-3.023718 +22,Tetra,allKp,DMol3,Au,PBE,-3.02369533383326,7.658849325841859e-07,51.0,1.0,0.0005842574991904677,0.0005842574991904677,E0,bcc,-3.0237130000000003 +23,Tetra,allKp,DMol3,Au,PBE,-3.02369533383326,7.658849325841859e-07,53.0,1.0,0.0005842574991904677,0.0005842574991904677,E0,bcc,-3.0237130000000003 +24,Tetra,allKp,DMol3,Au,PBE,-3.02369533383326,7.658849325841859e-07,55.0,1.0,0.0004850411539836208,0.0004850411539836208,E0,bcc,-3.02371 +25,Tetra,allKp,DMol3,Au,PBE,-3.02369533383326,7.658849325841859e-07,57.0,1.0,0.00038582480879146067,0.00038582480879146067,E0,bcc,-3.023707 +26,Tetra,allKp,DMol3,Au,PBE,-3.02369533383326,7.658849325841859e-07,59.0,1.0,0.0004519690389293586,0.0004519690389293586,E0,bcc,-3.023709 +0,Tetra,allKp,DMol3,Au,PBE,18.501096666043,2.90243925417768e-05,7.0,1.0,0.18645741204258665,-0.18645741204258665,v0,bcc,18.4666 +1,Tetra,allKp,DMol3,Au,PBE,18.501096666043,2.90243925417768e-05,9.0,1.0,0.03349350665451579,-0.03349350665451579,v0,bcc,18.4949 +2,Tetra,allKp,DMol3,Au,PBE,18.501096666043,2.90243925417768e-05,11.0,1.0,0.029709947157293377,-0.029709947157293377,v0,bcc,18.4956 +3,Tetra,allKp,DMol3,Au,PBE,18.501096666043,2.90243925417768e-05,13.0,1.0,0.017278251666381337,-0.017278251666381337,v0,bcc,18.4979 +4,Tetra,allKp,DMol3,Au,PBE,18.501096666043,2.90243925417768e-05,15.0,1.0,0.012954183669555723,-0.012954183669555723,v0,bcc,18.4987 +5,Tetra,allKp,DMol3,Au,PBE,18.501096666043,2.90243925417768e-05,17.0,1.0,0.006468081674298105,-0.006468081674298105,v0,bcc,18.4999 +6,Tetra,allKp,DMol3,Au,PBE,18.501096666043,2.90243925417768e-05,19.0,1.0,0.0037655391762820975,-0.0037655391762820975,v0,bcc,18.5004 +7,Tetra,allKp,DMol3,Au,PBE,18.501096666043,2.90243925417768e-05,21.0,1.0,0.0026845221770756948,-0.0026845221770756948,v0,bcc,18.5006 +8,Tetra,allKp,DMol3,Au,PBE,18.501096666043,2.90243925417768e-05,23.0,1.0,0.0016035051778500893,-0.0016035051778500893,v0,bcc,18.5008 +9,Tetra,allKp,DMol3,Au,PBE,18.501096666043,2.90243925417768e-05,25.0,1.0,0.0010629966782468878,-0.0010629966782468878,v0,bcc,18.5009 +10,Tetra,allKp,DMol3,Au,PBE,18.501096666043,2.90243925417768e-05,27.0,1.0,0.0010629966782468878,-0.0010629966782468878,v0,bcc,18.5009 +11,Tetra,allKp,DMol3,Au,PBE,18.501096666043,2.90243925417768e-05,29.0,1.0,1.8020320959514988e-05,1.8020320959514988e-05,v0,bcc,18.5011 +12,Tetra,allKp,DMol3,Au,PBE,18.501096666043,2.90243925417768e-05,31.0,1.0,0.0005585288205627165,0.0005585288205627165,v0,bcc,18.5012 +13,Tetra,allKp,DMol3,Au,PBE,18.501096666043,2.90243925417768e-05,33.0,1.0,0.0005585288205627165,0.0005585288205627165,v0,bcc,18.5012 +14,Tetra,allKp,DMol3,Au,PBE,18.501096666043,2.90243925417768e-05,35.0,1.0,0.0005585288205627165,0.0005585288205627165,v0,bcc,18.5012 +15,Tetra,allKp,DMol3,Au,PBE,18.501096666043,2.90243925417768e-05,37.0,1.0,0.0005585288205627165,0.0005585288205627165,v0,bcc,18.5012 +16,Tetra,allKp,DMol3,Au,PBE,18.501096666043,2.90243925417768e-05,39.0,1.0,0.0005585288205627165,0.0005585288205627165,v0,bcc,18.5012 +17,Tetra,allKp,DMol3,Au,PBE,18.501096666043,2.90243925417768e-05,41.0,1.0,0.0005585288205627165,0.0005585288205627165,v0,bcc,18.5012 +18,Tetra,allKp,DMol3,Au,PBE,18.501096666043,2.90243925417768e-05,43.0,1.0,0.0010990373201659178,0.0010990373201659178,v0,bcc,18.5013 +19,Tetra,allKp,DMol3,Au,PBE,18.501096666043,2.90243925417768e-05,45.0,1.0,0.0010990373201659178,0.0010990373201659178,v0,bcc,18.5013 +20,Tetra,allKp,DMol3,Au,PBE,18.501096666043,2.90243925417768e-05,47.0,1.0,0.0005585288205627165,0.0005585288205627165,v0,bcc,18.5012 +21,Tetra,allKp,DMol3,Au,PBE,18.501096666043,2.90243925417768e-05,49.0,1.0,0.0010990373201659178,0.0010990373201659178,v0,bcc,18.5013 +22,Tetra,allKp,DMol3,Au,PBE,18.501096666043,2.90243925417768e-05,51.0,1.0,0.0005585288205627165,0.0005585288205627165,v0,bcc,18.5012 +23,Tetra,allKp,DMol3,Au,PBE,18.501096666043,2.90243925417768e-05,53.0,1.0,0.0005585288205627165,0.0005585288205627165,v0,bcc,18.5012 +24,Tetra,allKp,DMol3,Au,PBE,18.501096666043,2.90243925417768e-05,55.0,1.0,0.0005585288205627165,0.0005585288205627165,v0,bcc,18.5012 +25,Tetra,allKp,DMol3,Au,PBE,18.501096666043,2.90243925417768e-05,57.0,1.0,1.8020320959514988e-05,1.8020320959514988e-05,v0,bcc,18.5011 +26,Tetra,allKp,DMol3,Au,PBE,18.501096666043,2.90243925417768e-05,59.0,1.0,1.8020320959514988e-05,1.8020320959514988e-05,v0,bcc,18.5011 +0,Tetra,allKp,DMol3,Au,PBE,5.8157187744349885,0.0005204555383910129,7.0,1.0,1.7215107787728232,1.7215107787728232,dB,bcc,5.9158370000000025 +1,Tetra,allKp,DMol3,Au,PBE,5.8157187744349885,0.0005204555383910129,9.0,1.0,0.7395607680353427,-0.7395607680353427,dB,bcc,5.7727080000000015 +2,Tetra,allKp,DMol3,Au,PBE,5.8157187744349885,0.0005204555383910129,11.0,1.0,1.09465015252863,-1.09465015252863,dB,bcc,5.752057 +3,Tetra,allKp,DMol3,Au,PBE,5.8157187744349885,0.0005204555383910129,13.0,1.0,0.7080771273880824,-0.7080771273880824,dB,bcc,5.774539 +4,Tetra,allKp,DMol3,Au,PBE,5.8157187744349885,0.0005204555383910129,15.0,1.0,0.3633733895092242,-0.3633733895092242,dB,bcc,5.794586 +5,Tetra,allKp,DMol3,Au,PBE,5.8157187744349885,0.0005204555383910129,17.0,1.0,0.3834053072340045,-0.3834053072340045,dB,bcc,5.7934209999999995 +6,Tetra,allKp,DMol3,Au,PBE,5.8157187744349885,0.0005204555383910129,19.0,1.0,0.3377703633356459,-0.3377703633356459,dB,bcc,5.796075 +7,Tetra,allKp,DMol3,Au,PBE,5.8157187744349885,0.0005204555383910129,21.0,1.0,0.2563014996617831,-0.2563014996617831,dB,bcc,5.800813 +8,Tetra,allKp,DMol3,Au,PBE,5.8157187744349885,0.0005204555383910129,23.0,1.0,0.17748063197899674,-0.17748063197899674,dB,bcc,5.805397 +9,Tetra,allKp,DMol3,Au,PBE,5.8157187744349885,0.0005204555383910129,25.0,1.0,0.11709256755886092,-0.11709256755886092,dB,bcc,5.808909 +10,Tetra,allKp,DMol3,Au,PBE,5.8157187744349885,0.0005204555383910129,27.0,1.0,0.1046607422240802,-0.1046607422240802,dB,bcc,5.809632 +11,Tetra,allKp,DMol3,Au,PBE,5.8157187744349885,0.0005204555383910129,29.0,1.0,0.08870398716089893,-0.08870398716089893,dB,bcc,5.81056 +12,Tetra,allKp,DMol3,Au,PBE,5.8157187744349885,0.0005204555383910129,31.0,1.0,0.11367080650543696,-0.11367080650543696,dB,bcc,5.809108 +13,Tetra,allKp,DMol3,Au,PBE,5.8157187744349885,0.0005204555383910129,33.0,1.0,0.12777052541902398,-0.12777052541902398,dB,bcc,5.808288 +14,Tetra,allKp,DMol3,Au,PBE,5.8157187744349885,0.0005204555383910129,35.0,1.0,0.08388944899528307,-0.08388944899528307,dB,bcc,5.81084 +15,Tetra,allKp,DMol3,Au,PBE,5.8157187744349885,0.0005204555383910129,37.0,1.0,0.07575631845121987,-0.07575631845121987,dB,bcc,5.811313 +16,Tetra,allKp,DMol3,Au,PBE,5.8157187744349885,0.0005204555383910129,39.0,1.0,0.06767477224465263,-0.06767477224465263,dB,bcc,5.811783 +17,Tetra,allKp,DMol3,Au,PBE,5.8157187744349885,0.0005204555383910129,41.0,1.0,0.07274723209771762,-0.07274723209771762,dB,bcc,5.811488 +18,Tetra,allKp,DMol3,Au,PBE,5.8157187744349885,0.0005204555383910129,43.0,1.0,0.08497272008254511,-0.08497272008254511,dB,bcc,5.810777 +19,Tetra,allKp,DMol3,Au,PBE,5.8157187744349885,0.0005204555383910129,45.0,1.0,0.08134462167916792,-0.08134462167916792,dB,bcc,5.810988 +20,Tetra,allKp,DMol3,Au,PBE,5.8157187744349885,0.0005204555383910129,47.0,1.0,0.06263670194991826,-0.06263670194991826,dB,bcc,5.812076 +21,Tetra,allKp,DMol3,Au,PBE,5.8157187744349885,0.0005204555383910129,49.0,1.0,0.0819808285081929,-0.0819808285081929,dB,bcc,5.810951 +22,Tetra,allKp,DMol3,Au,PBE,5.8157187744349885,0.0005204555383910129,51.0,1.0,0.05699681438448955,-0.05699681438448955,dB,bcc,5.812404 +23,Tetra,allKp,DMol3,Au,PBE,5.8157187744349885,0.0005204555383910129,53.0,1.0,0.05699681438448955,-0.05699681438448955,dB,bcc,5.812404 +24,Tetra,allKp,DMol3,Au,PBE,5.8157187744349885,0.0005204555383910129,55.0,1.0,0.0431722119375017,-0.0431722119375017,dB,bcc,5.813208 +25,Tetra,allKp,DMol3,Au,PBE,5.8157187744349885,0.0005204555383910129,57.0,1.0,0.025134888595622917,-0.025134888595622917,dB,bcc,5.814257 +26,Tetra,allKp,DMol3,Au,PBE,5.8157187744349885,0.0005204555383910129,59.0,1.0,0.007544629511965912,-0.007544629511965912,dB,bcc,5.8152800000000004 +0,Tetra,allKp,DMol3,Au,PBE,124.09730084204399,0.00517339832240516,7.0,1.0,1.4510639197931072,1.4510639197931072,B,fcc,125.898032 +1,Tetra,allKp,DMol3,Au,PBE,124.09730084204399,0.00517339832240516,9.0,1.0,0.12902469019839002,0.12902469019839002,B,fcc,124.25741699999999 +2,Tetra,allKp,DMol3,Au,PBE,124.09730084204399,0.00517339832240516,11.0,1.0,0.2989139614149675,0.2989139614149675,B,fcc,124.468245 +3,Tetra,allKp,DMol3,Au,PBE,124.09730084204399,0.00517339832240516,13.0,1.0,0.2132150789426094,0.2132150789426094,B,fcc,124.36189499999999 +4,Tetra,allKp,DMol3,Au,PBE,124.09730084204399,0.00517339832240516,15.0,1.0,0.013403319687975564,0.013403319687975564,B,fcc,124.11393400000001 +5,Tetra,allKp,DMol3,Au,PBE,124.09730084204399,0.00517339832240516,17.0,1.0,0.07854227399196771,-0.07854227399196771,B,fcc,123.99983200000001 +6,Tetra,allKp,DMol3,Au,PBE,124.09730084204399,0.00517339832240516,19.0,1.0,0.27663844395855863,-0.27663844395855863,B,fcc,123.754 +7,Tetra,allKp,DMol3,Au,PBE,124.09730084204399,0.00517339832240516,21.0,1.0,0.2129803309585309,-0.2129803309585309,B,fcc,123.832998 +8,Tetra,allKp,DMol3,Au,PBE,124.09730084204399,0.00517339832240516,23.0,1.0,0.18698218290769936,-0.18698218290769936,B,fcc,123.865261 +9,Tetra,allKp,DMol3,Au,PBE,124.09730084204399,0.00517339832240516,25.0,1.0,0.11584445517229615,-0.11584445517229615,B,fcc,123.95354099999999 +10,Tetra,allKp,DMol3,Au,PBE,124.09730084204399,0.00517339832240516,27.0,1.0,0.052036459782624896,-0.052036459782624896,B,fcc,124.032725 +11,Tetra,allKp,DMol3,Au,PBE,124.09730084204399,0.00517339832240516,29.0,1.0,0.018589318129779837,-0.018589318129779837,B,fcc,124.07423200000001 +12,Tetra,allKp,DMol3,Au,PBE,124.09730084204399,0.00517339832240516,31.0,1.0,0.01614849147243506,-0.01614849147243506,B,fcc,124.07726100000001 +13,Tetra,allKp,DMol3,Au,PBE,124.09730084204399,0.00517339832240516,33.0,1.0,0.007715592506057962,-0.007715592506057962,B,fcc,124.087726 +14,Tetra,allKp,DMol3,Au,PBE,124.09730084204399,0.00517339832240516,35.0,1.0,0.006335478614494084,0.006335478614494084,B,fcc,124.10516299999999 +15,Tetra,allKp,DMol3,Au,PBE,124.09730084204399,0.00517339832240516,37.0,1.0,0.015998057831472685,0.015998057831472685,B,fcc,124.117154 +16,Tetra,allKp,DMol3,Au,PBE,124.09730084204399,0.00517339832240516,39.0,1.0,0.029324697402020063,0.029324697402020063,B,fcc,124.133692 +17,Tetra,allKp,DMol3,Au,PBE,124.09730084204399,0.00517339832240516,41.0,1.0,0.03635144169124187,0.03635144169124187,B,fcc,124.14241200000001 +18,Tetra,allKp,DMol3,Au,PBE,124.09730084204399,0.00517339832240516,43.0,1.0,0.03256167352701396,0.03256167352701396,B,fcc,124.13770900000002 +19,Tetra,allKp,DMol3,Au,PBE,124.09730084204399,0.00517339832240516,45.0,1.0,0.021922441319357958,0.021922441319357958,B,fcc,124.12450600000001 +20,Tetra,allKp,DMol3,Au,PBE,124.09730084204399,0.00517339832240516,47.0,1.0,0.029458463405696887,0.029458463405696887,B,fcc,124.133858 +21,Tetra,allKp,DMol3,Au,PBE,124.09730084204399,0.00517339832240516,49.0,1.0,0.019528352181364627,0.019528352181364627,B,fcc,124.12153500000001 +22,Tetra,allKp,DMol3,Au,PBE,124.09730084204399,0.00517339832240516,51.0,1.0,0.019570254784932944,0.019570254784932944,B,fcc,124.121587 +23,Tetra,allKp,DMol3,Au,PBE,124.09730084204399,0.00517339832240516,53.0,1.0,0.008283949680008491,0.008283949680008491,B,fcc,124.10758100000001 +24,Tetra,allKp,DMol3,Au,PBE,124.09730084204399,0.00517339832240516,55.0,1.0,0.0038213224009104843,0.0038213224009104843,B,fcc,124.102043 +25,Tetra,allKp,DMol3,Au,PBE,124.09730084204399,0.00517339832240516,57.0,1.0,0.005260515669330663,0.005260515669330663,B,fcc,124.103829 +26,Tetra,allKp,DMol3,Au,PBE,124.09730084204399,0.00517339832240516,59.0,1.0,0.0010799251449586133,0.0010799251449586133,B,fcc,124.09864099999999 +0,Tetra,allKp,DMol3,Au,PBE,-3.04521532598464,4.99695957734169e-06,7.0,1.0,0.3893870464324527,0.3893870464324527,E0,fcc,-3.057073 +1,Tetra,allKp,DMol3,Au,PBE,-3.04521532598464,4.99695957734169e-06,9.0,1.0,0.12664700530209014,0.12664700530209014,E0,fcc,-3.0490720000000002 +2,Tetra,allKp,DMol3,Au,PBE,-3.04521532598464,4.99695957734169e-06,11.0,1.0,0.06363011504722732,0.06363011504722732,E0,fcc,-3.047153 +3,Tetra,allKp,DMol3,Au,PBE,-3.04521532598464,4.99695957734169e-06,13.0,1.0,0.015817404150374838,0.015817404150374838,E0,fcc,-3.045697 +4,Tetra,allKp,DMol3,Au,PBE,-3.04521532598464,4.99695957734169e-06,15.0,1.0,0.0006460631927103286,0.0006460631927103286,E0,fcc,-3.045235 +5,Tetra,allKp,DMol3,Au,PBE,-3.04521532598464,4.99695957734169e-06,17.0,1.0,0.0051991720680329145,-0.0051991720680329145,E0,fcc,-3.045057 +6,Tetra,allKp,DMol3,Au,PBE,-3.04521532598464,4.99695957734169e-06,19.0,1.0,0.010650346524684384,-0.010650346524684384,E0,fcc,-3.044891 +7,Tetra,allKp,DMol3,Au,PBE,-3.04521532598464,4.99695957734169e-06,21.0,1.0,0.010256285720578028,-0.010256285720578028,E0,fcc,-3.0449029999999997 +8,Tetra,allKp,DMol3,Au,PBE,-3.04521532598464,4.99695957734169e-06,23.0,1.0,0.009271133710334013,-0.009271133710334013,E0,fcc,-3.0449330000000003 +9,Tetra,allKp,DMol3,Au,PBE,-3.04521532598464,4.99695957734169e-06,25.0,1.0,0.0056260712724705295,-0.0056260712724705295,E0,fcc,-3.045044 +10,Tetra,allKp,DMol3,Au,PBE,-3.04521532598464,4.99695957734169e-06,27.0,1.0,0.0029989992451677377,-0.0029989992451677377,E0,fcc,-3.045124 +11,Tetra,allKp,DMol3,Au,PBE,-3.04521532598464,4.99695957734169e-06,29.0,1.0,0.0011272104257172332,-0.0011272104257172332,E0,fcc,-3.045181 +12,Tetra,allKp,DMol3,Au,PBE,-3.04521532598464,4.99695957734169e-06,31.0,1.0,0.00047044241888788933,-0.00047044241888788933,E0,fcc,-3.045201 +13,Tetra,allKp,DMol3,Au,PBE,-3.04521532598464,4.99695957734169e-06,33.0,1.0,8.781038691851124e-05,8.781038691851124e-05,E0,fcc,-3.045218 +14,Tetra,allKp,DMol3,Au,PBE,-3.04521532598464,4.99695957734169e-06,35.0,1.0,0.0003505175896414989,0.0003505175896414989,E0,fcc,-3.045226 +15,Tetra,allKp,DMol3,Au,PBE,-3.04521532598464,4.99695957734169e-06,37.0,1.0,0.0008102551944249561,0.0008102551944249561,E0,fcc,-3.04524 +16,Tetra,allKp,DMol3,Au,PBE,-3.04521532598464,4.99695957734169e-06,39.0,1.0,0.0011386391978250446,0.0011386391978250446,E0,fcc,-3.04525 +17,Tetra,allKp,DMol3,Au,PBE,-3.04521532598464,4.99695957734169e-06,41.0,1.0,0.0013028311995396725,0.0013028311995396725,E0,fcc,-3.045255 +18,Tetra,allKp,DMol3,Au,PBE,-3.04521532598464,4.99695957734169e-06,43.0,1.0,0.0014013464005626153,0.0014013464005626153,E0,fcc,-3.045258 +19,Tetra,allKp,DMol3,Au,PBE,-3.04521532598464,4.99695957734169e-06,45.0,1.0,0.0010401239968166848,0.0010401239968166848,E0,fcc,-3.0452470000000003 +20,Tetra,allKp,DMol3,Au,PBE,-3.04521532598464,4.99695957734169e-06,47.0,1.0,0.0010729623971479437,0.0010729623971479437,E0,fcc,-3.045248 +21,Tetra,allKp,DMol3,Au,PBE,-3.04521532598464,4.99695957734169e-06,49.0,1.0,0.0006132247923790697,0.0006132247923790697,E0,fcc,-3.045234 +22,Tetra,allKp,DMol3,Au,PBE,-3.04521532598464,4.99695957734169e-06,51.0,1.0,0.0006132247923790697,0.0006132247923790697,E0,fcc,-3.045234 +23,Tetra,allKp,DMol3,Au,PBE,-3.04521532598464,4.99695957734169e-06,53.0,1.0,0.0004161943903186,0.0004161943903186,E0,fcc,-3.045228 +24,Tetra,allKp,DMol3,Au,PBE,-3.04521532598464,4.99695957734169e-06,55.0,1.0,0.0003176791892956567,0.0003176791892956567,E0,fcc,-3.045225 +25,Tetra,allKp,DMol3,Au,PBE,-3.04521532598464,4.99695957734169e-06,57.0,1.0,0.0001863255879414545,0.0001863255879414545,E0,fcc,-3.0452209999999997 +26,Tetra,allKp,DMol3,Au,PBE,-3.04521532598464,4.99695957734169e-06,59.0,1.0,1.0704814119015186e-05,-1.0704814119015186e-05,E0,fcc,-3.0452150000000002 +0,Tetra,allKp,DMol3,Au,PBE,18.4183332543321,2.06207730450574e-05,7.0,1.0,0.28630850361933274,-0.28630850361933274,v0,fcc,18.3656 +1,Tetra,allKp,DMol3,Au,PBE,18.4183332543321,2.06207730450574e-05,9.0,1.0,0.0468731573747008,-0.0468731573747008,v0,fcc,18.4097 +2,Tetra,allKp,DMol3,Au,PBE,18.4183332543321,2.06207730450574e-05,11.0,1.0,0.010135258397832443,0.010135258397832443,v0,fcc,18.4202 +3,Tetra,allKp,DMol3,Au,PBE,18.4183332543321,2.06207730450574e-05,13.0,1.0,0.010496358738902877,-0.010496358738902877,v0,fcc,18.4164 +4,Tetra,allKp,DMol3,Au,PBE,18.4183332543321,2.06207730450574e-05,15.0,1.0,0.002895236635897156,-0.002895236635897156,v0,fcc,18.4178 +5,Tetra,allKp,DMol3,Au,PBE,18.4183332543321,2.06207730450574e-05,17.0,1.0,0.004162948174038104,0.004162948174038104,v0,fcc,18.4191 +6,Tetra,allKp,DMol3,Au,PBE,18.4183332543321,2.06207730450574e-05,19.0,1.0,0.013935819449325662,0.013935819449325662,v0,fcc,18.4209 +7,Tetra,allKp,DMol3,Au,PBE,18.4183332543321,2.06207730450574e-05,21.0,1.0,0.012849944863184744,0.012849944863184744,v0,fcc,18.4207 +8,Tetra,allKp,DMol3,Au,PBE,18.4183332543321,2.06207730450574e-05,23.0,1.0,0.009592321104761986,0.009592321104761986,v0,fcc,18.4201 +9,Tetra,allKp,DMol3,Au,PBE,18.4183332543321,2.06207730450574e-05,25.0,1.0,0.006334697346319943,0.006334697346319943,v0,fcc,18.4195 +10,Tetra,allKp,DMol3,Au,PBE,18.4183332543321,2.06207730450574e-05,27.0,1.0,0.0036200108809676438,0.0036200108809676438,v0,fcc,18.419 +11,Tetra,allKp,DMol3,Au,PBE,18.4183332543321,2.06207730450574e-05,29.0,1.0,0.0009053244156153482,0.0009053244156153482,v0,fcc,18.4185 +12,Tetra,allKp,DMol3,Au,PBE,18.4183332543321,2.06207730450574e-05,31.0,1.0,0.0025341362948267253,0.0025341362948267253,v0,fcc,18.4188 +13,Tetra,allKp,DMol3,Au,PBE,18.4183332543321,2.06207730450574e-05,33.0,1.0,0.003077073587897185,0.003077073587897185,v0,fcc,18.4189 +14,Tetra,allKp,DMol3,Au,PBE,18.4183332543321,2.06207730450574e-05,35.0,1.0,0.0019911990017562665,0.0019911990017562665,v0,fcc,18.4187 +15,Tetra,allKp,DMol3,Au,PBE,18.4183332543321,2.06207730450574e-05,37.0,1.0,0.0009053244156153482,0.0009053244156153482,v0,fcc,18.4185 +16,Tetra,allKp,DMol3,Au,PBE,18.4183332543321,2.06207730450574e-05,39.0,1.0,0.0009053244156153482,0.0009053244156153482,v0,fcc,18.4185 +17,Tetra,allKp,DMol3,Au,PBE,18.4183332543321,2.06207730450574e-05,41.0,1.0,0.0014482617086858075,0.0014482617086858075,v0,fcc,18.4186 +18,Tetra,allKp,DMol3,Au,PBE,18.4183332543321,2.06207730450574e-05,43.0,1.0,0.00036238712252559984,0.00036238712252559984,v0,fcc,18.4184 +19,Tetra,allKp,DMol3,Au,PBE,18.4183332543321,2.06207730450574e-05,45.0,1.0,0.00036238712252559984,0.00036238712252559984,v0,fcc,18.4184 +20,Tetra,allKp,DMol3,Au,PBE,18.4183332543321,2.06207730450574e-05,47.0,1.0,0.00036238712252559984,0.00036238712252559984,v0,fcc,18.4184 +21,Tetra,allKp,DMol3,Au,PBE,18.4183332543321,2.06207730450574e-05,49.0,1.0,0.00036238712252559984,0.00036238712252559984,v0,fcc,18.4184 +22,Tetra,allKp,DMol3,Au,PBE,18.4183332543321,2.06207730450574e-05,51.0,1.0,0.00018055017054485948,-0.00018055017054485948,v0,fcc,18.4183 +23,Tetra,allKp,DMol3,Au,PBE,18.4183332543321,2.06207730450574e-05,53.0,1.0,0.00036238712252559984,0.00036238712252559984,v0,fcc,18.4184 +24,Tetra,allKp,DMol3,Au,PBE,18.4183332543321,2.06207730450574e-05,55.0,1.0,0.00036238712252559984,0.00036238712252559984,v0,fcc,18.4184 +25,Tetra,allKp,DMol3,Au,PBE,18.4183332543321,2.06207730450574e-05,57.0,1.0,0.00036238712252559984,0.00036238712252559984,v0,fcc,18.4184 +26,Tetra,allKp,DMol3,Au,PBE,18.4183332543321,2.06207730450574e-05,59.0,1.0,0.00036238712252559984,0.00036238712252559984,v0,fcc,18.4184 +0,Tetra,allKp,DMol3,Au,PBE,5.85758441489588,0.000449195585299544,7.0,1.0,0.4533026453122227,0.4533026453122227,dB,fcc,5.884137 +1,Tetra,allKp,DMol3,Au,PBE,5.85758441489588,0.000449195585299544,9.0,1.0,0.8208915397548779,-0.8208915397548779,dB,fcc,5.8095 +2,Tetra,allKp,DMol3,Au,PBE,5.85758441489588,0.000449195585299544,11.0,1.0,0.684350613777582,-0.684350613777582,dB,fcc,5.8174980000000005 +3,Tetra,allKp,DMol3,Au,PBE,5.85758441489588,0.000449195585299544,13.0,1.0,0.27426689498534695,-0.27426689498534695,dB,fcc,5.841519 +4,Tetra,allKp,DMol3,Au,PBE,5.85758441489588,0.000449195585299544,15.0,1.0,0.17338913409515289,-0.17338913409515289,dB,fcc,5.847428 +5,Tetra,allKp,DMol3,Au,PBE,5.85758441489588,0.000449195585299544,17.0,1.0,0.025392974143024345,-0.025392974143024345,dB,fcc,5.856097 +6,Tetra,allKp,DMol3,Au,PBE,5.85758441489588,0.000449195585299544,19.0,1.0,0.4292795991456058,-0.4292795991456058,dB,fcc,5.832439 +7,Tetra,allKp,DMol3,Au,PBE,5.85758441489588,0.000449195585299544,21.0,1.0,0.3275482440694788,-0.3275482440694788,dB,fcc,5.8383980000000015 +8,Tetra,allKp,DMol3,Au,PBE,5.85758441489588,0.000449195585299544,23.0,1.0,0.030975480118846845,-0.030975480118846845,dB,fcc,5.85577 +9,Tetra,allKp,DMol3,Au,PBE,5.85758441489588,0.000449195585299544,25.0,1.0,0.09728558225517052,0.09728558225517052,dB,fcc,5.863283 +10,Tetra,allKp,DMol3,Au,PBE,5.85758441489588,0.000449195585299544,27.0,1.0,0.08806676504740205,0.08806676504740205,dB,fcc,5.862743 +11,Tetra,allKp,DMol3,Au,PBE,5.85758441489588,0.000449195585299544,29.0,1.0,0.1739554120331103,0.1739554120331103,dB,fcc,5.867774 +12,Tetra,allKp,DMol3,Au,PBE,5.85758441489588,0.000449195585299544,31.0,1.0,0.03789249879994205,0.03789249879994205,dB,fcc,5.8598040000000005 +13,Tetra,allKp,DMol3,Au,PBE,5.85758441489588,0.000449195585299544,33.0,1.0,0.02479545821289864,-0.02479545821289864,dB,fcc,5.856132 +14,Tetra,allKp,DMol3,Au,PBE,5.85758441489588,0.000449195585299544,35.0,1.0,0.011598892098805021,-0.011598892098805021,dB,fcc,5.856905 +15,Tetra,allKp,DMol3,Au,PBE,5.85758441489588,0.000449195585299544,37.0,1.0,0.029919929103586426,0.029919929103586426,dB,fcc,5.859337 +16,Tetra,allKp,DMol3,Au,PBE,5.85758441489588,0.000449195585299544,39.0,1.0,0.022015646942112697,0.022015646942112697,dB,fcc,5.858874 +17,Tetra,allKp,DMol3,Au,PBE,5.85758441489588,0.000449195585299544,41.0,1.0,0.06738980808952848,-0.06738980808952848,dB,fcc,5.853637 +18,Tetra,allKp,DMol3,Au,PBE,5.85758441489588,0.000449195585299544,43.0,1.0,0.041560048024056315,-0.041560048024056315,dB,fcc,5.85515 +19,Tetra,allKp,DMol3,Au,PBE,5.85758441489588,0.000449195585299544,45.0,1.0,0.02471009879429626,-0.02471009879429626,dB,fcc,5.856137 +20,Tetra,allKp,DMol3,Au,PBE,5.85758441489588,0.000449195585299544,47.0,1.0,0.0066651177042848075,-0.0066651177042848075,dB,fcc,5.857194 +21,Tetra,allKp,DMol3,Au,PBE,5.85758441489588,0.000449195585299544,49.0,1.0,0.0006587204107836936,0.0006587204107836936,dB,fcc,5.857623 +22,Tetra,allKp,DMol3,Au,PBE,5.85758441489588,0.000449195585299544,51.0,1.0,0.02669334308087125,0.02669334308087125,dB,fcc,5.859148 +23,Tetra,allKp,DMol3,Au,PBE,5.85758441489588,0.000449195585299544,53.0,1.0,0.02185909421338609,-0.02185909421338609,dB,fcc,5.856304 +24,Tetra,allKp,DMol3,Au,PBE,5.85758441489588,0.000449195585299544,55.0,1.0,0.008218659122620726,-0.008218659122620726,dB,fcc,5.8571029999999995 +25,Tetra,allKp,DMol3,Au,PBE,5.85758441489588,0.000449195585299544,57.0,1.0,0.0076552869599359795,-0.0076552869599359795,dB,fcc,5.857136 +26,Tetra,allKp,DMol3,Au,PBE,5.85758441489588,0.000449195585299544,59.0,1.0,0.0046023255496527365,0.0046023255496527365,dB,fcc,5.857854 +0,Tetra,allKp,DMol3,Cr,PBE,251.517791944192,0.00356621950219865,7.0,1.0,0.049782186317768436,0.049782186317768436,B,bcc,251.643003 +1,Tetra,allKp,DMol3,Cr,PBE,251.517791944192,0.00356621950219865,9.0,1.0,0.332696565654355,0.332696565654355,B,bcc,252.35458300000002 +2,Tetra,allKp,DMol3,Cr,PBE,251.517791944192,0.00356621950219865,11.0,1.0,0.14798394233461484,-0.14798394233461484,B,bcc,251.14558599999998 +3,Tetra,allKp,DMol3,Cr,PBE,251.517791944192,0.00356621950219865,13.0,1.0,0.01792554866337808,-0.01792554866337808,B,bcc,251.47270600000002 +4,Tetra,allKp,DMol3,Cr,PBE,251.517791944192,0.00356621950219865,15.0,1.0,0.006881001959432269,-0.006881001959432269,B,bcc,251.500485 +5,Tetra,allKp,DMol3,Cr,PBE,251.517791944192,0.00356621950219865,17.0,1.0,0.025332579337428933,-0.025332579337428933,B,bcc,251.454076 +6,Tetra,allKp,DMol3,Cr,PBE,251.517791944192,0.00356621950219865,19.0,1.0,0.09456589689717523,0.09456589689717523,B,bcc,251.755642 +7,Tetra,allKp,DMol3,Cr,PBE,251.517791944192,0.00356621950219865,21.0,1.0,0.00108980592856441,0.00108980592856441,B,bcc,251.520533 +8,Tetra,allKp,DMol3,Cr,PBE,251.517791944192,0.00356621950219865,23.0,1.0,0.06983758199935518,-0.06983758199935518,B,bcc,251.34213799999998 +9,Tetra,allKp,DMol3,Cr,PBE,251.517791944192,0.00356621950219865,25.0,1.0,0.0011649497180136774,0.0011649497180136774,B,bcc,251.520722 +10,Tetra,allKp,DMol3,Cr,PBE,251.517791944192,0.00356621950219865,27.0,1.0,0.0019310983014311468,0.0019310983014311468,B,bcc,251.52264900000003 +11,Tetra,allKp,DMol3,Cr,PBE,251.517791944192,0.00356621950219865,29.0,1.0,0.014669317787341096,-0.014669317787341096,B,bcc,251.480896 +12,Tetra,allKp,DMol3,Cr,PBE,251.517791944192,0.00356621950219865,31.0,1.0,0.003524181777950583,-0.003524181777950583,B,bcc,251.50892799999997 +13,Tetra,allKp,DMol3,Cr,PBE,251.517791944192,0.00356621950219865,33.0,1.0,0.0012055035091543547,0.0012055035091543547,B,bcc,251.52082400000003 +14,Tetra,allKp,DMol3,Cr,PBE,251.517791944192,0.00356621950219865,35.0,1.0,0.003362806162787485,0.003362806162787485,B,bcc,251.52625 +15,Tetra,allKp,DMol3,Cr,PBE,251.517791944192,0.00356621950219865,37.0,1.0,0.010949501416627743,-0.010949501416627743,B,bcc,251.490252 +16,Tetra,allKp,DMol3,Cr,PBE,251.517791944192,0.00356621950219865,39.0,1.0,0.0065335116315097886,-0.0065335116315097886,B,bcc,251.50135899999998 +17,Tetra,allKp,DMol3,Cr,PBE,251.517791944192,0.00356621950219865,41.0,1.0,0.0015549817679982644,0.0015549817679982644,B,bcc,251.52170299999997 +18,Tetra,allKp,DMol3,Cr,PBE,251.517791944192,0.00356621950219865,43.0,1.0,0.0016535831425102375,0.0016535831425102375,B,bcc,251.52195099999997 +19,Tetra,allKp,DMol3,Cr,PBE,251.517791944192,0.00356621950219865,45.0,1.0,0.0002727219361634485,-0.0002727219361634485,B,bcc,251.517106 +20,Tetra,allKp,DMol3,Cr,PBE,251.517791944192,0.00356621950219865,47.0,1.0,0.008460611882567866,-0.008460611882567866,B,bcc,251.49651200000002 +21,Tetra,allKp,DMol3,Cr,PBE,251.517791944192,0.00356621950219865,49.0,1.0,0.003898354757409457,0.003898354757409457,B,bcc,251.52759700000001 +22,Tetra,allKp,DMol3,Cr,PBE,251.517791944192,0.00356621950219865,51.0,1.0,0.0048696134366230685,-0.0048696134366230685,B,bcc,251.505544 +23,Tetra,allKp,DMol3,Cr,PBE,251.517791944192,0.00356621950219865,53.0,1.0,0.0014638901540719414,-0.0014638901540719414,B,bcc,251.51411000000002 +24,Tetra,allKp,DMol3,Cr,PBE,251.517791944192,0.00356621950219865,55.0,1.0,0.0028474900867432305,-0.0028474900867432305,B,bcc,251.51063 +25,Tetra,allKp,DMol3,Cr,PBE,251.517791944192,0.00356621950219865,57.0,1.0,0.0022261072525826737,0.0022261072525826737,B,bcc,251.523391 +26,Tetra,allKp,DMol3,Cr,PBE,251.517791944192,0.00356621950219865,59.0,1.0,0.0014638901540719414,-0.0014638901540719414,B,bcc,251.51411000000002 +0,Tetra,allKp,DMol3,Cr,PBE,-4.08650166312538,3.7971591756992897e-06,7.0,1.0,0.5306657114827628,-0.5306657114827628,E0,bcc,-4.064816 +1,Tetra,allKp,DMol3,Cr,PBE,-4.08650166312538,3.7971591756992897e-06,9.0,1.0,0.03865563397744472,-0.03865563397744472,E0,bcc,-4.084922 +2,Tetra,allKp,DMol3,Cr,PBE,-4.08650166312538,3.7971591756992897e-06,11.0,1.0,0.08081883717757214,-0.08081883717757214,E0,bcc,-4.083199 +3,Tetra,allKp,DMol3,Cr,PBE,-4.08650166312538,3.7971591756992897e-06,13.0,1.0,0.05558943352150003,-0.05558943352150003,E0,bcc,-4.084230000000002 +4,Tetra,allKp,DMol3,Cr,PBE,-4.08650166312538,3.7971591756992897e-06,15.0,1.0,0.02270066677696372,-0.02270066677696372,E0,bcc,-4.085573999999999 +5,Tetra,allKp,DMol3,Cr,PBE,-4.08650166312538,3.7971591756992897e-06,17.0,1.0,0.02294537486283013,-0.02294537486283013,E0,bcc,-4.085564 +6,Tetra,allKp,DMol3,Cr,PBE,-4.08650166312538,3.7971591756992897e-06,19.0,1.0,0.011395153208466196,-0.011395153208466196,E0,bcc,-4.086036 +7,Tetra,allKp,DMol3,Cr,PBE,-4.08650166312538,3.7971591756992897e-06,21.0,1.0,0.01102809107961224,-0.01102809107961224,E0,bcc,-4.086051 +8,Tetra,allKp,DMol3,Cr,PBE,-4.08650166312538,3.7971591756992897e-06,23.0,1.0,0.011860098571671062,-0.011860098571671062,E0,bcc,-4.086017 +9,Tetra,allKp,DMol3,Cr,PBE,-4.08650166312538,3.7971591756992897e-06,25.0,1.0,0.006084987744489095,-0.006084987744489095,E0,bcc,-4.086253 +10,Tetra,allKp,DMol3,Cr,PBE,-4.08650166312538,3.7971591756992897e-06,27.0,1.0,0.006354166638970405,-0.006354166638970405,E0,bcc,-4.0862419999999995 +11,Tetra,allKp,DMol3,Cr,PBE,-4.08650166312538,3.7971591756992897e-06,29.0,1.0,0.0039315565885951545,-0.0039315565885951545,E0,bcc,-4.086341 +12,Tetra,allKp,DMol3,Cr,PBE,-4.08650166312538,3.7971591756992897e-06,31.0,1.0,0.004151793865911875,-0.004151793865911875,E0,bcc,-4.086332 +13,Tetra,allKp,DMol3,Cr,PBE,-4.08650166312538,3.7971591756992897e-06,33.0,1.0,0.00307507828794317,-0.00307507828794317,E0,bcc,-4.0863760000000005 +14,Tetra,allKp,DMol3,Cr,PBE,-4.08650166312538,3.7971591756992897e-06,35.0,1.0,0.0025856621161668755,-0.0025856621161668755,E0,bcc,-4.086396 +15,Tetra,allKp,DMol3,Cr,PBE,-4.08650166312538,3.7971591756992897e-06,37.0,1.0,0.0029527242450425647,-0.0029527242450425647,E0,bcc,-4.086380999999999 +16,Tetra,allKp,DMol3,Cr,PBE,-4.08650166312538,3.7971591756992897e-06,39.0,1.0,0.0018760086670521266,-0.0018760086670521266,E0,bcc,-4.086425 +17,Tetra,allKp,DMol3,Cr,PBE,-4.08650166312538,3.7971591756992897e-06,41.0,1.0,0.0020717751357756846,-0.0020717751357756846,E0,bcc,-4.086417 +18,Tetra,allKp,DMol3,Cr,PBE,-4.08650166312538,3.7971591756992897e-06,43.0,1.0,0.0010929427921796263,-0.0010929427921796263,E0,bcc,-4.086457 +19,Tetra,allKp,DMol3,Cr,PBE,-4.08650166312538,3.7971591756992897e-06,45.0,1.0,0.0015334173467913324,-0.0015334173467913324,E0,bcc,-4.086439 +20,Tetra,allKp,DMol3,Cr,PBE,-4.08650166312538,3.7971591756992897e-06,47.0,1.0,0.0012887092609031852,-0.0012887092609031852,E0,bcc,-4.086449 +21,Tetra,allKp,DMol3,Cr,PBE,-4.08650166312538,3.7971591756992897e-06,49.0,1.0,0.0009950595578287146,-0.0009950595578287146,E0,bcc,-4.086461 +22,Tetra,allKp,DMol3,Cr,PBE,-4.08650166312538,3.7971591756992897e-06,51.0,1.0,0.0010440011750150377,-0.0010440011750150377,E0,bcc,-4.086459 +23,Tetra,allKp,DMol3,Cr,PBE,-4.08650166312538,3.7971591756992897e-06,53.0,1.0,0.0006769390461610822,-0.0006769390461610822,E0,bcc,-4.086474 +24,Tetra,allKp,DMol3,Cr,PBE,-4.08650166312538,3.7971591756992897e-06,55.0,1.0,0.0009216471320492297,-0.0009216471320492297,E0,bcc,-4.086464 +25,Tetra,allKp,DMol3,Cr,PBE,-4.08650166312538,3.7971591756992897e-06,57.0,1.0,0.00038328934308661184,-0.00038328934308661184,E0,bcc,-4.086486 +26,Tetra,allKp,DMol3,Cr,PBE,-4.08650166312538,3.7971591756992897e-06,59.0,1.0,0.0006769390461610822,-0.0006769390461610822,E0,bcc,-4.086474 +0,Tetra,allKp,DMol3,Cr,PBE,11.575948945293801,2.98910705785617e-05,7.0,1.0,0.1023765288029953,0.1023765288029953,v0,bcc,11.5878 +1,Tetra,allKp,DMol3,Cr,PBE,11.575948945293801,2.98910705785617e-05,9.0,1.0,0.0721414265531545,0.0721414265531545,v0,bcc,11.5843 +2,Tetra,allKp,DMol3,Cr,PBE,11.575948945293801,2.98910705785617e-05,11.0,1.0,0.03240386359620948,0.03240386359620948,v0,bcc,11.5797 +3,Tetra,allKp,DMol3,Cr,PBE,11.575948945293801,2.98910705785617e-05,13.0,1.0,0.02290140288910525,0.02290140288910525,v0,bcc,11.5786 +4,Tetra,allKp,DMol3,Cr,PBE,11.575948945293801,2.98910705785617e-05,15.0,1.0,0.02808456327479707,0.02808456327479707,v0,bcc,11.5792 +5,Tetra,allKp,DMol3,Cr,PBE,11.575948945293801,2.98910705785617e-05,17.0,1.0,0.002168761346353326,0.002168761346353326,v0,bcc,11.5762 +6,Tetra,allKp,DMol3,Cr,PBE,11.575948945293801,2.98910705785617e-05,19.0,1.0,0.005624201603470974,0.005624201603470974,v0,bcc,11.5766 +7,Tetra,allKp,DMol3,Cr,PBE,11.575948945293801,2.98910705785617e-05,21.0,1.0,0.008215781796324555,0.008215781796324555,v0,bcc,11.5769 +8,Tetra,allKp,DMol3,Cr,PBE,11.575948945293801,2.98910705785617e-05,23.0,1.0,0.00044104121777915705,0.00044104121777915705,v0,bcc,11.576 +9,Tetra,allKp,DMol3,Cr,PBE,11.575948945293801,2.98910705785617e-05,25.0,1.0,0.00042281884648490966,-0.00042281884648490966,v0,bcc,11.5759 +10,Tetra,allKp,DMol3,Cr,PBE,11.575948945293801,2.98910705785617e-05,27.0,1.0,0.0038964814749121507,0.0038964814749121507,v0,bcc,11.5764 +11,Tetra,allKp,DMol3,Cr,PBE,11.575948945293801,2.98910705785617e-05,29.0,1.0,0.00044104121777915705,0.00044104121777915705,v0,bcc,11.576 +12,Tetra,allKp,DMol3,Cr,PBE,11.575948945293801,2.98910705785617e-05,31.0,1.0,0.00044104121777915705,0.00044104121777915705,v0,bcc,11.576 +13,Tetra,allKp,DMol3,Cr,PBE,11.575948945293801,2.98910705785617e-05,33.0,1.0,0.00044104121777915705,0.00044104121777915705,v0,bcc,11.576 +14,Tetra,allKp,DMol3,Cr,PBE,11.575948945293801,2.98910705785617e-05,35.0,1.0,0.00044104121777915705,0.00044104121777915705,v0,bcc,11.576 +15,Tetra,allKp,DMol3,Cr,PBE,11.575948945293801,2.98910705785617e-05,37.0,1.0,0.0013049012820739144,0.0013049012820739144,v0,bcc,11.5761 +16,Tetra,allKp,DMol3,Cr,PBE,11.575948945293801,2.98910705785617e-05,39.0,1.0,0.00042281884648490966,-0.00042281884648490966,v0,bcc,11.5759 +17,Tetra,allKp,DMol3,Cr,PBE,11.575948945293801,2.98910705785617e-05,41.0,1.0,0.00042281884648490966,-0.00042281884648490966,v0,bcc,11.5759 +18,Tetra,allKp,DMol3,Cr,PBE,11.575948945293801,2.98910705785617e-05,43.0,1.0,0.00042281884648490966,-0.00042281884648490966,v0,bcc,11.5759 +19,Tetra,allKp,DMol3,Cr,PBE,11.575948945293801,2.98910705785617e-05,45.0,1.0,0.00042281884648490966,-0.00042281884648490966,v0,bcc,11.5759 +20,Tetra,allKp,DMol3,Cr,PBE,11.575948945293801,2.98910705785617e-05,47.0,1.0,0.00044104121777915705,0.00044104121777915705,v0,bcc,11.576 +21,Tetra,allKp,DMol3,Cr,PBE,11.575948945293801,2.98910705785617e-05,49.0,1.0,0.0012866789107796668,-0.0012866789107796668,v0,bcc,11.5758 +22,Tetra,allKp,DMol3,Cr,PBE,11.575948945293801,2.98910705785617e-05,51.0,1.0,0.00042281884648490966,-0.00042281884648490966,v0,bcc,11.5759 +23,Tetra,allKp,DMol3,Cr,PBE,11.575948945293801,2.98910705785617e-05,53.0,1.0,0.00044104121777915705,0.00044104121777915705,v0,bcc,11.576 +24,Tetra,allKp,DMol3,Cr,PBE,11.575948945293801,2.98910705785617e-05,55.0,1.0,0.00042281884648490966,-0.00042281884648490966,v0,bcc,11.5759 +25,Tetra,allKp,DMol3,Cr,PBE,11.575948945293801,2.98910705785617e-05,57.0,1.0,0.00042281884648490966,-0.00042281884648490966,v0,bcc,11.5759 +26,Tetra,allKp,DMol3,Cr,PBE,11.575948945293801,2.98910705785617e-05,59.0,1.0,0.00044104121777915705,0.00044104121777915705,v0,bcc,11.576 +0,Tetra,allKp,DMol3,Cr,PBE,3.3512659997265,0.0007454573611445518,7.0,1.0,1.0940940013861191,1.0940940013861191,dB,bcc,3.387932 +1,Tetra,allKp,DMol3,Cr,PBE,3.3512659997265,0.0007454573611445518,9.0,1.0,1.2071258959987403,-1.2071258959987403,dB,bcc,3.3108120000000003 +2,Tetra,allKp,DMol3,Cr,PBE,3.3512659997265,0.0007454573611445518,11.0,1.0,0.5163421905307515,0.5163421905307515,dB,bcc,3.3685699999999996 +3,Tetra,allKp,DMol3,Cr,PBE,3.3512659997265,0.0007454573611445518,13.0,1.0,0.5298296144785009,-0.5298296144785009,dB,bcc,3.33351 +4,Tetra,allKp,DMol3,Cr,PBE,3.3512659997265,0.0007454573611445518,15.0,1.0,1.4654163450620687,-1.4654163450620687,dB,bcc,3.3021559999999996 +5,Tetra,allKp,DMol3,Cr,PBE,3.3512659997265,0.0007454573611445518,17.0,1.0,0.302035119692854,0.302035119692854,dB,bcc,3.361388 +6,Tetra,allKp,DMol3,Cr,PBE,3.3512659997265,0.0007454573611445518,19.0,1.0,0.15122644021432866,0.15122644021432866,dB,bcc,3.3563339999999995 +7,Tetra,allKp,DMol3,Cr,PBE,3.3512659997265,0.0007454573611445518,21.0,1.0,0.42446644723697663,-0.42446644723697663,dB,bcc,3.337041 +8,Tetra,allKp,DMol3,Cr,PBE,3.3512659997265,0.0007454573611445518,23.0,1.0,0.3077344583909949,0.3077344583909949,dB,bcc,3.361579 +9,Tetra,allKp,DMol3,Cr,PBE,3.3512659997265,0.0007454573611445518,25.0,1.0,0.11312143750479302,0.11312143750479302,dB,bcc,3.355057 +10,Tetra,allKp,DMol3,Cr,PBE,3.3512659997265,0.0007454573611445518,27.0,1.0,0.21039809215607613,-0.21039809215607613,dB,bcc,3.344215 +11,Tetra,allKp,DMol3,Cr,PBE,3.3512659997265,0.0007454573611445518,29.0,1.0,0.057918418700821324,0.057918418700821324,dB,bcc,3.353207 +12,Tetra,allKp,DMol3,Cr,PBE,3.3512659997265,0.0007454573611445518,31.0,1.0,0.03410652194106672,0.03410652194106672,dB,bcc,3.3524089999999998 +13,Tetra,allKp,DMol3,Cr,PBE,3.3512659997265,0.0007454573611445518,33.0,1.0,0.029242688392388763,0.029242688392388763,dB,bcc,3.352246 +14,Tetra,allKp,DMol3,Cr,PBE,3.3512659997265,0.0007454573611445518,35.0,1.0,0.016202840166795605,0.016202840166795605,dB,bcc,3.351809 +15,Tetra,allKp,DMol3,Cr,PBE,3.3512659997265,0.0007454573611445518,37.0,1.0,0.035538816482995686,0.035538816482995686,dB,bcc,3.352457 +16,Tetra,allKp,DMol3,Cr,PBE,3.3512659997265,0.0007454573611445518,39.0,1.0,0.07325590608744761,0.07325590608744761,dB,bcc,3.3537209999999997 +17,Tetra,allKp,DMol3,Cr,PBE,3.3512659997265,0.0007454573611445518,41.0,1.0,0.03556865595263687,0.03556865595263687,dB,bcc,3.3524580000000004 +18,Tetra,allKp,DMol3,Cr,PBE,3.3512659997265,0.0007454573611445518,43.0,1.0,0.019634379173531342,0.019634379173531342,dB,bcc,3.351924 +19,Tetra,allKp,DMol3,Cr,PBE,3.3512659997265,0.0007454573611445518,45.0,1.0,0.04726572804514512,0.04726572804514512,dB,bcc,3.35285 +20,Tetra,allKp,DMol3,Cr,PBE,3.3512659997265,0.0007454573611445518,47.0,1.0,0.0005669417617464068,-0.0005669417617464068,dB,bcc,3.3512470000000003 +21,Tetra,allKp,DMol3,Cr,PBE,3.3512659997265,0.0007454573611445518,49.0,1.0,0.05905231854652392,0.05905231854652392,dB,bcc,3.353245 +22,Tetra,allKp,DMol3,Cr,PBE,3.3512659997265,0.0007454573611445518,51.0,1.0,0.012830980099315737,0.012830980099315737,dB,bcc,3.351696 +23,Tetra,allKp,DMol3,Cr,PBE,3.3512659997265,0.0007454573611445518,53.0,1.0,0.03389762933148787,-0.03389762933148787,dB,bcc,3.3501300000000005 +24,Tetra,allKp,DMol3,Cr,PBE,3.3512659997265,0.0007454573611445518,55.0,1.0,0.08859339347406066,0.08859339347406066,dB,bcc,3.3542349999999996 +25,Tetra,allKp,DMol3,Cr,PBE,3.3512659997265,0.0007454573611445518,57.0,1.0,0.04264061025346416,0.04264061025346416,dB,bcc,3.3526949999999998 +26,Tetra,allKp,DMol3,Cr,PBE,3.3512659997265,0.0007454573611445518,59.0,1.0,0.03389762933148787,-0.03389762933148787,dB,bcc,3.3501300000000005 +0,Tetra,allKp,DMol3,Cr,PBE,239.09053534669,0.00660900626081746,7.0,1.0,0.3955249219458972,0.3955249219458972,B,fcc,240.03619799999998 +1,Tetra,allKp,DMol3,Cr,PBE,239.09053534669,0.00660900626081746,9.0,1.0,0.7210296513035402,0.7210296513035402,B,fcc,240.81444900000002 +2,Tetra,allKp,DMol3,Cr,PBE,239.09053534669,0.00660900626081746,11.0,1.0,0.432856805397724,0.432856805397724,B,fcc,240.125455 +3,Tetra,allKp,DMol3,Cr,PBE,239.09053534669,0.00660900626081746,13.0,1.0,0.029476426822081004,-0.029476426822081004,B,fcc,239.02006 +4,Tetra,allKp,DMol3,Cr,PBE,239.09053534669,0.00660900626081746,15.0,1.0,0.35643709001456797,-0.35643709001456797,B,fcc,238.23832799999997 +5,Tetra,allKp,DMol3,Cr,PBE,239.09053534669,0.00660900626081746,17.0,1.0,0.1795113523367507,0.1795113523367507,B,fcc,239.51972999999998 +6,Tetra,allKp,DMol3,Cr,PBE,239.09053534669,0.00660900626081746,19.0,1.0,0.01136584234528328,0.01136584234528328,B,fcc,239.11771000000002 +7,Tetra,allKp,DMol3,Cr,PBE,239.09053534669,0.00660900626081746,21.0,1.0,0.09370536269247608,0.09370536269247608,B,fcc,239.314576 +8,Tetra,allKp,DMol3,Cr,PBE,239.09053534669,0.00660900626081746,23.0,1.0,0.004589748102780869,0.004589748102780869,B,fcc,239.101509 +9,Tetra,allKp,DMol3,Cr,PBE,239.09053534669,0.00660900626081746,25.0,1.0,0.14371557878346694,-0.14371557878346694,B,fcc,238.746925 +10,Tetra,allKp,DMol3,Cr,PBE,239.09053534669,0.00660900626081746,27.0,1.0,0.003129503507586889,-0.003129503507586889,B,fcc,239.08305299999998 +11,Tetra,allKp,DMol3,Cr,PBE,239.09053534669,0.00660900626081746,29.0,1.0,0.06585482486025246,0.06585482486025246,B,fcc,239.247988 +12,Tetra,allKp,DMol3,Cr,PBE,239.09053534669,0.00660900626081746,31.0,1.0,0.022312195090710456,-0.022312195090710456,B,fcc,239.037189 +13,Tetra,allKp,DMol3,Cr,PBE,239.09053534669,0.00660900626081746,33.0,1.0,0.036055106307316835,-0.036055106307316835,B,fcc,239.004331 +14,Tetra,allKp,DMol3,Cr,PBE,239.09053534669,0.00660900626081746,35.0,1.0,0.014205770739009891,0.014205770739009891,B,fcc,239.1245 +15,Tetra,allKp,DMol3,Cr,PBE,239.09053534669,0.00660900626081746,37.0,1.0,0.007313274306170378,-0.007313274306170378,B,fcc,239.07305 +16,Tetra,allKp,DMol3,Cr,PBE,239.09053534669,0.00660900626081746,39.0,1.0,0.0043881508294692,0.0043881508294692,B,fcc,239.101027 +17,Tetra,allKp,DMol3,Cr,PBE,239.09053534669,0.00660900626081746,41.0,1.0,0.0014552423352746481,-0.0014552423352746481,B,fcc,239.08705600000002 +18,Tetra,allKp,DMol3,Cr,PBE,239.09053534669,0.00660900626081746,43.0,1.0,0.0025585900676040572,-0.0025585900676040572,B,fcc,239.08441800000003 +19,Tetra,allKp,DMol3,Cr,PBE,239.09053534669,0.00660900626081746,45.0,1.0,0.009259109014043936,0.009259109014043936,B,fcc,239.112673 +20,Tetra,allKp,DMol3,Cr,PBE,239.09053534669,0.00660900626081746,47.0,1.0,0.006685188640706784,0.006685188640706784,B,fcc,239.106519 +21,Tetra,allKp,DMol3,Cr,PBE,239.09053534669,0.00660900626081746,49.0,1.0,0.005438798859673232,0.005438798859673232,B,fcc,239.103539 +22,Tetra,allKp,DMol3,Cr,PBE,239.09053534669,0.00660900626081746,51.0,1.0,0.0054378341121379,-0.0054378341121379,B,fcc,239.07753399999999 +23,Tetra,allKp,DMol3,Cr,PBE,239.09053534669,0.00660900626081746,53.0,1.0,0.0018546726174443274,-0.0018546726174443274,B,fcc,239.08610099999999 +24,Tetra,allKp,DMol3,Cr,PBE,239.09053534669,0.00660900626081746,55.0,1.0,0.00946405230018217,0.00946405230018217,B,fcc,239.113163 +25,Tetra,allKp,DMol3,Cr,PBE,239.09053534669,0.00660900626081746,57.0,1.0,0.00029806839027915195,0.00029806839027915195,B,fcc,239.091248 +26,Tetra,allKp,DMol3,Cr,PBE,239.09053534669,0.00660900626081746,59.0,1.0,0.0028337996232903444,-0.0028337996232903444,B,fcc,239.08376 +0,Tetra,allKp,DMol3,Cr,PBE,-3.65434743071406,3.3401916446835e-06,7.0,1.0,0.1442783099862485,-0.1442783099862485,E0,fcc,-3.649075 +1,Tetra,allKp,DMol3,Cr,PBE,-3.65434743071406,3.3401916446835e-06,9.0,1.0,0.3056789070479086,0.3056789070479086,E0,fcc,-3.665518 +2,Tetra,allKp,DMol3,Cr,PBE,-3.65434743071406,3.3401916446835e-06,11.0,1.0,0.0978989916468082,0.0978989916468082,E0,fcc,-3.657925 +3,Tetra,allKp,DMol3,Cr,PBE,-3.65434743071406,3.3401916446835e-06,13.0,1.0,0.020703266459596355,0.020703266459596355,E0,fcc,-3.655104 +4,Tetra,allKp,DMol3,Cr,PBE,-3.65434743071406,3.3401916446835e-06,15.0,1.0,0.014163111082158703,0.014163111082158703,E0,fcc,-3.654865 +5,Tetra,allKp,DMol3,Cr,PBE,-3.65434743071406,3.3401916446835e-06,17.0,1.0,0.01709113043523235,0.01709113043523235,E0,fcc,-3.6549720000000003 +6,Tetra,allKp,DMol3,Cr,PBE,-3.65434743071406,3.3401916446835e-06,19.0,1.0,0.00825234304230138,0.00825234304230138,E0,fcc,-3.6546489999999996 +7,Tetra,allKp,DMol3,Cr,PBE,-3.65434743071406,3.3401916446835e-06,21.0,1.0,0.007978696373787664,0.007978696373787664,E0,fcc,-3.654639 +8,Tetra,allKp,DMol3,Cr,PBE,-3.65434743071406,3.3401916446835e-06,23.0,1.0,0.00045341298971522843,0.00045341298971522843,E0,fcc,-3.6543639999999997 +9,Tetra,allKp,DMol3,Cr,PBE,-3.65434743071406,3.3401916446835e-06,25.0,1.0,0.0029124410329900807,-0.0029124410329900807,E0,fcc,-3.6542410000000003 +10,Tetra,allKp,DMol3,Cr,PBE,-3.65434743071406,3.3401916446835e-06,27.0,1.0,0.0009148203528533392,-0.0009148203528533392,E0,fcc,-3.654314 +11,Tetra,allKp,DMol3,Cr,PBE,-3.65434743071406,3.3401916446835e-06,29.0,1.0,0.00039868365600519433,0.00039868365600519433,E0,fcc,-3.6543620000000003 +12,Tetra,allKp,DMol3,Cr,PBE,-3.65434743071406,3.3401916446835e-06,31.0,1.0,0.00195467769319816,-0.00195467769319816,E0,fcc,-3.6542760000000003 +13,Tetra,allKp,DMol3,Cr,PBE,-3.65434743071406,3.3401916446835e-06,33.0,1.0,0.0020094070268960413,-0.0020094070268960413,E0,fcc,-3.6542739999999996 +14,Tetra,allKp,DMol3,Cr,PBE,-3.65434743071406,3.3401916446835e-06,35.0,1.0,0.0002033390147201146,-0.0002033390147201146,E0,fcc,-3.6543400000000004 +15,Tetra,allKp,DMol3,Cr,PBE,-3.65434743071406,3.3401916446835e-06,37.0,1.0,0.0012431963550649347,-0.0012431963550649347,E0,fcc,-3.6543019999999995 +16,Tetra,allKp,DMol3,Cr,PBE,-3.65434743071406,3.3401916446835e-06,39.0,1.0,0.0005317150169317098,-0.0005317150169317098,E0,fcc,-3.654328 +17,Tetra,allKp,DMol3,Cr,PBE,-3.65434743071406,3.3401916446835e-06,41.0,1.0,0.0006411736843396257,-0.0006411736843396257,E0,fcc,-3.654324 +18,Tetra,allKp,DMol3,Cr,PBE,-3.65434743071406,3.3401916446835e-06,43.0,1.0,0.0005864443506295918,-0.0005864443506295918,E0,fcc,-3.654326 +19,Tetra,allKp,DMol3,Cr,PBE,-3.65434743071406,3.3401916446835e-06,45.0,1.0,0.00012124501416721578,-0.00012124501416721578,E0,fcc,-3.654343 +20,Tetra,allKp,DMol3,Cr,PBE,-3.65434743071406,3.3401916446835e-06,47.0,1.0,0.0002854330152730134,-0.0002854330152730134,E0,fcc,-3.6543370000000004 +21,Tetra,allKp,DMol3,Cr,PBE,-3.65434743071406,3.3401916446835e-06,49.0,1.0,0.00014860968101008048,-0.00014860968101008048,E0,fcc,-3.6543419999999998 +22,Tetra,allKp,DMol3,Cr,PBE,-3.65434743071406,3.3401916446835e-06,51.0,1.0,0.0003401623489708952,-0.0003401623489708952,E0,fcc,-3.6543349999999997 +23,Tetra,allKp,DMol3,Cr,PBE,-3.65434743071406,3.3401916446835e-06,53.0,1.0,0.0003948916826809294,-0.0003948916826809294,E0,fcc,-3.6543330000000003 +24,Tetra,allKp,DMol3,Cr,PBE,-3.65434743071406,3.3401916446835e-06,55.0,1.0,7.030765379359896e-05,7.030765379359896e-05,E0,fcc,-3.65435 +25,Tetra,allKp,DMol3,Cr,PBE,-3.65434743071406,3.3401916446835e-06,57.0,1.0,0.00012124501416721578,-0.00012124501416721578,E0,fcc,-3.654343 +26,Tetra,allKp,DMol3,Cr,PBE,-3.65434743071406,3.3401916446835e-06,59.0,1.0,0.00017597434784079284,-0.00017597434784079284,E0,fcc,-3.6543410000000014 +0,Tetra,allKp,DMol3,Cr,PBE,11.8087742136512,3.68785891199295e-05,7.0,1.0,0.03619523562621375,-0.03619523562621375,v0,fcc,11.8045 +1,Tetra,allKp,DMol3,Cr,PBE,11.8087742136512,3.68785891199295e-05,9.0,1.0,0.3088738339076293,-0.3088738339076293,v0,fcc,11.7723 +2,Tetra,allKp,DMol3,Cr,PBE,11.8087742136512,3.68785891199295e-05,11.0,1.0,0.0023221178272852853,-0.0023221178272852853,v0,fcc,11.8085 +3,Tetra,allKp,DMol3,Cr,PBE,11.8087742136512,3.68785891199295e-05,13.0,1.0,0.038735719461142785,-0.038735719461142785,v0,fcc,11.8042 +4,Tetra,allKp,DMol3,Cr,PBE,11.8087742136512,3.68785891199295e-05,15.0,1.0,0.0154612690171578,0.0154612690171578,v0,fcc,11.8106 +5,Tetra,allKp,DMol3,Cr,PBE,11.8087742136512,3.68785891199295e-05,17.0,1.0,0.03026744001141443,-0.03026744001141443,v0,fcc,11.8052 +6,Tetra,allKp,DMol3,Cr,PBE,11.8087742136512,3.68785891199295e-05,19.0,1.0,0.009096741387070978,-0.009096741387070978,v0,fcc,11.8077 +7,Tetra,allKp,DMol3,Cr,PBE,11.8087742136512,3.68785891199295e-05,21.0,1.0,0.01417770905691401,-0.01417770905691401,v0,fcc,11.8071 +8,Tetra,allKp,DMol3,Cr,PBE,11.8087742136512,3.68785891199295e-05,23.0,1.0,0.0069929895674144035,0.0069929895674144035,v0,fcc,11.8096 +9,Tetra,allKp,DMol3,Cr,PBE,11.8087742136512,3.68785891199295e-05,25.0,1.0,0.004015773717242991,-0.004015773717242991,v0,fcc,11.8083 +10,Tetra,allKp,DMol3,Cr,PBE,11.8087742136512,3.68785891199295e-05,27.0,1.0,0.010790397277028685,-0.010790397277028685,v0,fcc,11.8075 +11,Tetra,allKp,DMol3,Cr,PBE,11.8087742136512,3.68785891199295e-05,29.0,1.0,0.0019120218975864141,0.0019120218975864141,v0,fcc,11.809 +12,Tetra,allKp,DMol3,Cr,PBE,11.8087742136512,3.68785891199295e-05,31.0,1.0,0.00106519395260004,0.00106519395260004,v0,fcc,11.8089 +13,Tetra,allKp,DMol3,Cr,PBE,11.8087742136512,3.68785891199295e-05,33.0,1.0,0.001475289882313954,-0.001475289882313954,v0,fcc,11.8086 +14,Tetra,allKp,DMol3,Cr,PBE,11.8087742136512,3.68785891199295e-05,35.0,1.0,0.00106519395260004,0.00106519395260004,v0,fcc,11.8089 +15,Tetra,allKp,DMol3,Cr,PBE,11.8087742136512,3.68785891199295e-05,37.0,1.0,0.0006284619373426228,-0.0006284619373426228,v0,fcc,11.8087 +16,Tetra,allKp,DMol3,Cr,PBE,11.8087742136512,3.68785891199295e-05,39.0,1.0,0.00021836600762870865,0.00021836600762870865,v0,fcc,11.8088 +17,Tetra,allKp,DMol3,Cr,PBE,11.8087742136512,3.68785891199295e-05,41.0,1.0,0.00021836600762870865,0.00021836600762870865,v0,fcc,11.8088 +18,Tetra,allKp,DMol3,Cr,PBE,11.8087742136512,3.68785891199295e-05,43.0,1.0,0.0006284619373426228,-0.0006284619373426228,v0,fcc,11.8087 +19,Tetra,allKp,DMol3,Cr,PBE,11.8087742136512,3.68785891199295e-05,45.0,1.0,0.0006284619373426228,-0.0006284619373426228,v0,fcc,11.8087 +20,Tetra,allKp,DMol3,Cr,PBE,11.8087742136512,3.68785891199295e-05,47.0,1.0,0.0006284619373426228,-0.0006284619373426228,v0,fcc,11.8087 +21,Tetra,allKp,DMol3,Cr,PBE,11.8087742136512,3.68785891199295e-05,49.0,1.0,0.00106519395260004,0.00106519395260004,v0,fcc,11.8089 +22,Tetra,allKp,DMol3,Cr,PBE,11.8087742136512,3.68785891199295e-05,51.0,1.0,0.001475289882313954,-0.001475289882313954,v0,fcc,11.8086 +23,Tetra,allKp,DMol3,Cr,PBE,11.8087742136512,3.68785891199295e-05,53.0,1.0,0.0006284619373426228,-0.0006284619373426228,v0,fcc,11.8087 +24,Tetra,allKp,DMol3,Cr,PBE,11.8087742136512,3.68785891199295e-05,55.0,1.0,0.00021836600762870865,0.00021836600762870865,v0,fcc,11.8088 +25,Tetra,allKp,DMol3,Cr,PBE,11.8087742136512,3.68785891199295e-05,57.0,1.0,0.0006284619373426228,-0.0006284619373426228,v0,fcc,11.8087 +26,Tetra,allKp,DMol3,Cr,PBE,11.8087742136512,3.68785891199295e-05,59.0,1.0,0.00021836600762870865,0.00021836600762870865,v0,fcc,11.8088 +0,Tetra,allKp,DMol3,Cr,PBE,4.23364547670624,0.0010780736640538802,7.0,1.0,2.5611384772377823,2.5611384772377823,dB,fcc,4.342075 +1,Tetra,allKp,DMol3,Cr,PBE,4.23364547670624,0.0010780736640538802,9.0,1.0,5.858674862089084,5.858674862089084,dB,fcc,4.481681 +2,Tetra,allKp,DMol3,Cr,PBE,4.23364547670624,0.0010780736640538802,11.0,1.0,0.22839709529204325,0.22839709529204325,dB,fcc,4.243315 +3,Tetra,allKp,DMol3,Cr,PBE,4.23364547670624,0.0010780736640538802,13.0,1.0,0.19133683579150976,0.19133683579150976,dB,fcc,4.241746 +4,Tetra,allKp,DMol3,Cr,PBE,4.23364547670624,0.0010780736640538802,15.0,1.0,1.6223483303962491,-1.6223483303962491,dB,fcc,4.164961 +5,Tetra,allKp,DMol3,Cr,PBE,4.23364547670624,0.0010780736640538802,17.0,1.0,1.4314028802644876,1.4314028802644876,dB,fcc,4.294246 +6,Tetra,allKp,DMol3,Cr,PBE,4.23364547670624,0.0010780736640538802,19.0,1.0,0.05334701042367094,0.05334701042367094,dB,fcc,4.235904 +7,Tetra,allKp,DMol3,Cr,PBE,4.23364547670624,0.0010780736640538802,21.0,1.0,0.11964920826817504,0.11964920826817504,dB,fcc,4.238711 +8,Tetra,allKp,DMol3,Cr,PBE,4.23364547670624,0.0010780736640538802,23.0,1.0,0.3138778808795863,-0.3138778808795863,dB,fcc,4.220357 +9,Tetra,allKp,DMol3,Cr,PBE,4.23364547670624,0.0010780736640538802,25.0,1.0,0.03671831527493295,0.03671831527493295,dB,fcc,4.2352 +10,Tetra,allKp,DMol3,Cr,PBE,4.23364547670624,0.0010780736640538802,27.0,1.0,0.571127729678775,0.571127729678775,dB,fcc,4.257825 +11,Tetra,allKp,DMol3,Cr,PBE,4.23364547670624,0.0010780736640538802,29.0,1.0,0.10401146554353527,-0.10401146554353527,dB,fcc,4.229242 +12,Tetra,allKp,DMol3,Cr,PBE,4.23364547670624,0.0010780736640538802,31.0,1.0,0.09151632387636424,-0.09151632387636424,dB,fcc,4.2297709999999995 +13,Tetra,allKp,DMol3,Cr,PBE,4.23364547670624,0.0010780736640538802,33.0,1.0,0.04087438865066122,-0.04087438865066122,dB,fcc,4.231915 +14,Tetra,allKp,DMol3,Cr,PBE,4.23364547670624,0.0010780736640538802,35.0,1.0,0.006388742461512916,-0.006388742461512916,dB,fcc,4.233375 +15,Tetra,allKp,DMol3,Cr,PBE,4.23364547670624,0.0010780736640538802,37.0,1.0,0.07956554964968536,0.07956554964968536,dB,fcc,4.237014 +16,Tetra,allKp,DMol3,Cr,PBE,4.23364547670624,0.0010780736640538802,39.0,1.0,0.04947217989232548,-0.04947217989232548,dB,fcc,4.2315510000000005 +17,Tetra,allKp,DMol3,Cr,PBE,4.23364547670624,0.0010780736640538802,41.0,1.0,0.05651103096382901,-0.05651103096382901,dB,fcc,4.231253 +18,Tetra,allKp,DMol3,Cr,PBE,4.23364547670624,0.0010780736640538802,43.0,1.0,0.04066290631164336,0.04066290631164336,dB,fcc,4.235367 +19,Tetra,allKp,DMol3,Cr,PBE,4.23364547670624,0.0010780736640538802,45.0,1.0,0.00690948959632984,0.00690948959632984,dB,fcc,4.233937999999998 +20,Tetra,allKp,DMol3,Cr,PBE,4.23364547670624,0.0010780736640538802,47.0,1.0,0.01791655201017707,0.01791655201017707,dB,fcc,4.2344040000000005 +21,Tetra,allKp,DMol3,Cr,PBE,4.23364547670624,0.0010780736640538802,49.0,1.0,0.10793243627463338,-0.10793243627463338,dB,fcc,4.229076 +22,Tetra,allKp,DMol3,Cr,PBE,4.23364547670624,0.0010780736640538802,51.0,1.0,0.09602890265915814,0.09602890265915814,dB,fcc,4.237711 +23,Tetra,allKp,DMol3,Cr,PBE,4.23364547670624,0.0010780736640538802,53.0,1.0,0.010167991358937156,-0.010167991358937156,dB,fcc,4.233215 +24,Tetra,allKp,DMol3,Cr,PBE,4.23364547670624,0.0010780736640538802,55.0,1.0,0.06506158159424769,-0.06506158159424769,dB,fcc,4.2308910000000015 +25,Tetra,allKp,DMol3,Cr,PBE,4.23364547670624,0.0010780736640538802,57.0,1.0,0.04675694515875936,0.04675694515875936,dB,fcc,4.235625 +26,Tetra,allKp,DMol3,Cr,PBE,4.23364547670624,0.0010780736640538802,59.0,1.0,0.00903421668971408,-0.00903421668971408,dB,fcc,4.233263 +0,Tetra,allKp,DMol3,Cu,PBE,127.115768118236,0.00219974172362679,7.0,1.0,0.9513091095348596,0.9513091095348596,B,bcc,128.325032 +1,Tetra,allKp,DMol3,Cu,PBE,127.115768118236,0.00219974172362679,9.0,1.0,0.3480810353538804,0.3480810353538804,B,bcc,127.55823400000001 +2,Tetra,allKp,DMol3,Cu,PBE,127.115768118236,0.00219974172362679,11.0,1.0,0.2042861287849521,0.2042861287849521,B,bcc,127.37544799999999 +3,Tetra,allKp,DMol3,Cu,PBE,127.115768118236,0.00219974172362679,13.0,1.0,0.09716645196142157,0.09716645196142157,B,bcc,127.239282 +4,Tetra,allKp,DMol3,Cu,PBE,127.115768118236,0.00219974172362679,15.0,1.0,0.014234175690271947,0.014234175690271947,B,bcc,127.13386200000001 +5,Tetra,allKp,DMol3,Cu,PBE,127.115768118236,0.00219974172362679,17.0,1.0,0.030607439454563463,0.030607439454563463,B,bcc,127.154675 +6,Tetra,allKp,DMol3,Cu,PBE,127.115768118236,0.00219974172362679,19.0,1.0,0.03981951453648083,0.03981951453648083,B,bcc,127.166385 +7,Tetra,allKp,DMol3,Cu,PBE,127.115768118236,0.00219974172362679,21.0,1.0,0.02110429112070666,0.02110429112070666,B,bcc,127.142595 +8,Tetra,allKp,DMol3,Cu,PBE,127.115768118236,0.00219974172362679,23.0,1.0,0.0007055629504266277,0.0007055629504266277,B,bcc,127.116665 +9,Tetra,allKp,DMol3,Cu,PBE,127.115768118236,0.00219974172362679,25.0,1.0,0.008921094844392949,-0.008921094844392949,B,bcc,127.104428 +10,Tetra,allKp,DMol3,Cu,PBE,127.115768118236,0.00219974172362679,27.0,1.0,0.002837477849833009,0.002837477849833009,B,bcc,127.119375 +11,Tetra,allKp,DMol3,Cu,PBE,127.115768118236,0.00219974172362679,29.0,1.0,0.010865592812334757,0.010865592812334757,B,bcc,127.12958 +12,Tetra,allKp,DMol3,Cu,PBE,127.115768118236,0.00219974172362679,31.0,1.0,0.0011256524545903547,0.0011256524545903547,B,bcc,127.117199 +13,Tetra,allKp,DMol3,Cu,PBE,127.115768118236,0.00219974172362679,33.0,1.0,0.0008872870617772845,0.0008872870617772845,B,bcc,127.116896 +14,Tetra,allKp,DMol3,Cu,PBE,127.115768118236,0.00219974172362679,35.0,1.0,0.013099776692142923,0.013099776692142923,B,bcc,127.13242 +15,Tetra,allKp,DMol3,Cu,PBE,127.115768118236,0.00219974172362679,37.0,1.0,0.017920579091971076,0.017920579091971076,B,bcc,127.138548 +16,Tetra,allKp,DMol3,Cu,PBE,127.115768118236,0.00219974172362679,39.0,1.0,0.009938878512882618,0.009938878512882618,B,bcc,127.12840200000001 +17,Tetra,allKp,DMol3,Cu,PBE,127.115768118236,0.00219974172362679,41.0,1.0,0.007690534312711641,0.007690534312711641,B,bcc,127.12554399999999 +18,Tetra,allKp,DMol3,Cu,PBE,127.115768118236,0.00219974172362679,43.0,1.0,0.010101722197082864,0.010101722197082864,B,bcc,127.12860900000001 +19,Tetra,allKp,DMol3,Cu,PBE,127.115768118236,0.00219974172362679,45.0,1.0,0.010101722197082864,0.010101722197082864,B,bcc,127.12860900000001 +20,Tetra,allKp,DMol3,Cu,PBE,127.115768118236,0.00219974172362679,47.0,1.0,0.0036847370183362774,0.0036847370183362774,B,bcc,127.120452 +21,Tetra,allKp,DMol3,Cu,PBE,127.115768118236,0.00219974172362679,49.0,1.0,0.0018440813997440888,-0.0018440813997440888,B,bcc,127.113424 +22,Tetra,allKp,DMol3,Cu,PBE,127.115768118236,0.00219974172362679,51.0,1.0,0.0018440813997440888,-0.0018440813997440888,B,bcc,127.113424 +23,Tetra,allKp,DMol3,Cu,PBE,127.115768118236,0.00219974172362679,53.0,1.0,0.0073286594589469815,0.0073286594589469815,B,bcc,127.12508400000002 +24,Tetra,allKp,DMol3,Cu,PBE,127.115768118236,0.00219974172362679,55.0,1.0,0.0073286594589469815,0.0073286594589469815,B,bcc,127.12508400000002 +25,Tetra,allKp,DMol3,Cu,PBE,127.115768118236,0.00219974172362679,57.0,1.0,0.0007417504358019758,0.0007417504358019758,B,bcc,127.11671100000001 +26,Tetra,allKp,DMol3,Cu,PBE,127.115768118236,0.00219974172362679,59.0,1.0,0.0008227789356763198,0.0008227789356763198,B,bcc,127.11681399999999 +0,Tetra,allKp,DMol3,Cu,PBE,-3.60052409272975,1.49016479840448e-06,7.0,1.0,0.5463345547380049,0.5463345547380049,E0,bcc,-3.620195 +1,Tetra,allKp,DMol3,Cu,PBE,-3.60052409272975,1.49016479840448e-06,9.0,1.0,0.22232616874897146,0.22232616874897146,E0,bcc,-3.608529 +2,Tetra,allKp,DMol3,Cu,PBE,-3.60052409272975,1.49016479840448e-06,11.0,1.0,0.10353790654469153,0.10353790654469153,E0,bcc,-3.604252 +3,Tetra,allKp,DMol3,Cu,PBE,-3.60052409272975,1.49016479840448e-06,13.0,1.0,0.043935472434251735,0.043935472434251735,E0,bcc,-3.6021059999999996 +4,Tetra,allKp,DMol3,Cu,PBE,-3.60052409272975,1.49016479840448e-06,15.0,1.0,0.025077106748797092,0.025077106748797092,E0,bcc,-3.6014269999999997 +5,Tetra,allKp,DMol3,Cu,PBE,-3.60052409272975,1.49016479840448e-06,17.0,1.0,0.017578198449719692,0.017578198449719692,E0,bcc,-3.601157 +6,Tetra,allKp,DMol3,Cu,PBE,-3.60052409272975,1.49016479840448e-06,19.0,1.0,0.012106772764837063,0.012106772764837063,E0,bcc,-3.6009599999999997 +7,Tetra,allKp,DMol3,Cu,PBE,-3.60052409272975,1.49016479840448e-06,21.0,1.0,0.006829763221031807,0.006829763221031807,E0,bcc,-3.60077 +8,Tetra,allKp,DMol3,Cu,PBE,-3.60052409272975,1.49016479840448e-06,23.0,1.0,0.003746878698078451,0.003746878698078451,E0,bcc,-3.600659 +9,Tetra,allKp,DMol3,Cu,PBE,-3.60052409272975,1.49016479840448e-06,25.0,1.0,0.003080309071499275,0.003080309071499275,E0,bcc,-3.600635 +10,Tetra,allKp,DMol3,Cu,PBE,-3.60052409272975,1.49016479840448e-06,27.0,1.0,0.00263592932044238,0.00263592932044238,E0,bcc,-3.600619 +11,Tetra,allKp,DMol3,Cu,PBE,-3.60052409272975,1.49016479840448e-06,29.0,1.0,0.0020249071627406897,0.0020249071627406897,E0,bcc,-3.600597 +12,Tetra,allKp,DMol3,Cu,PBE,-3.60052409272975,1.49016479840448e-06,31.0,1.0,0.0011083739261819896,0.0011083739261819896,E0,bcc,-3.600564 +13,Tetra,allKp,DMol3,Cu,PBE,-3.60052409272975,1.49016479840448e-06,33.0,1.0,0.0008861840506597088,0.0008861840506597088,E0,bcc,-3.6005559999999996 +14,Tetra,allKp,DMol3,Cu,PBE,-3.60052409272975,1.49016479840448e-06,35.0,1.0,0.0010806001917494134,0.0010806001917494134,E0,bcc,-3.6005629999999997 +15,Tetra,allKp,DMol3,Cu,PBE,-3.60052409272975,1.49016479840448e-06,37.0,1.0,0.0010250527228595923,0.0010250527228595923,E0,bcc,-3.600561 +16,Tetra,allKp,DMol3,Cu,PBE,-3.60052409272975,1.49016479840448e-06,39.0,1.0,0.0006639941751374282,0.0006639941751374282,E0,bcc,-3.6005480000000003 +17,Tetra,allKp,DMol3,Cu,PBE,-3.60052409272975,1.49016479840448e-06,41.0,1.0,0.0004140305651579032,0.0004140305651579032,E0,bcc,-3.600539 +18,Tetra,allKp,DMol3,Cu,PBE,-3.60052409272975,1.49016479840448e-06,43.0,1.0,0.00046957803404772385,0.00046957803404772385,E0,bcc,-3.600541 +19,Tetra,allKp,DMol3,Cu,PBE,-3.60052409272975,1.49016479840448e-06,45.0,1.0,0.00046957803404772385,0.00046957803404772385,E0,bcc,-3.600541 +20,Tetra,allKp,DMol3,Cu,PBE,-3.60052409272975,1.49016479840448e-06,47.0,1.0,0.00033070936183550616,0.00033070936183550616,E0,bcc,-3.600536 +21,Tetra,allKp,DMol3,Cu,PBE,-3.60052409272975,1.49016479840448e-06,49.0,1.0,0.0002473881585131092,0.0002473881585131092,E0,bcc,-3.600533 +22,Tetra,allKp,DMol3,Cu,PBE,-3.60052409272975,1.49016479840448e-06,51.0,1.0,0.0002473881585131092,0.0002473881585131092,E0,bcc,-3.600533 +23,Tetra,allKp,DMol3,Cu,PBE,-3.60052409272975,1.49016479840448e-06,53.0,1.0,0.0003584830962804165,0.0003584830962804165,E0,bcc,-3.600537 +24,Tetra,allKp,DMol3,Cu,PBE,-3.60052409272975,1.49016479840448e-06,55.0,1.0,0.0003584830962804165,0.0003584830962804165,E0,bcc,-3.600537 +25,Tetra,allKp,DMol3,Cu,PBE,-3.60052409272975,1.49016479840448e-06,57.0,1.0,0.00016406695520304623,0.00016406695520304623,E0,bcc,-3.6005300000000005 +26,Tetra,allKp,DMol3,Cu,PBE,-3.60052409272975,1.49016479840448e-06,59.0,1.0,0.00021961442406819883,0.00021961442406819883,E0,bcc,-3.600532 +0,Tetra,allKp,DMol3,Cu,PBE,12.1843723601894,2.6319688244178e-05,7.0,1.0,0.0900527320163777,-0.0900527320163777,v0,bcc,12.1734 +1,Tetra,allKp,DMol3,Cu,PBE,12.1843723601894,2.6319688244178e-05,9.0,1.0,0.06132741160976676,-0.06132741160976676,v0,bcc,12.1769 +2,Tetra,allKp,DMol3,Cu,PBE,12.1843723601894,2.6319688244178e-05,11.0,1.0,0.03506426152371748,-0.03506426152371748,v0,bcc,12.1801 +3,Tetra,allKp,DMol3,Cu,PBE,12.1843723601894,2.6319688244178e-05,13.0,1.0,0.0038767707965303116,-0.0038767707965303116,v0,bcc,12.1839 +4,Tetra,allKp,DMol3,Cu,PBE,12.1843723601894,2.6319688244178e-05,15.0,1.0,0.00022684640442035596,0.00022684640442035596,v0,bcc,12.1844 +5,Tetra,allKp,DMol3,Cu,PBE,12.1843723601894,2.6319688244178e-05,17.0,1.0,0.0010475698446075737,0.0010475698446075737,v0,bcc,12.1845 +6,Tetra,allKp,DMol3,Cu,PBE,12.1843723601894,2.6319688244178e-05,19.0,1.0,0.00022684640442035596,0.00022684640442035596,v0,bcc,12.1844 +7,Tetra,allKp,DMol3,Cu,PBE,12.1843723601894,2.6319688244178e-05,21.0,1.0,0.0005938770357668617,-0.0005938770357668617,v0,bcc,12.1843 +8,Tetra,allKp,DMol3,Cu,PBE,12.1843723601894,2.6319688244178e-05,23.0,1.0,0.0010475698446075737,0.0010475698446075737,v0,bcc,12.1845 +9,Tetra,allKp,DMol3,Cu,PBE,12.1843723601894,2.6319688244178e-05,25.0,1.0,0.00022684640442035596,0.00022684640442035596,v0,bcc,12.1844 +10,Tetra,allKp,DMol3,Cu,PBE,12.1843723601894,2.6319688244178e-05,27.0,1.0,0.0005938770357668617,-0.0005938770357668617,v0,bcc,12.1843 +11,Tetra,allKp,DMol3,Cu,PBE,12.1843723601894,2.6319688244178e-05,29.0,1.0,0.0014146004759540795,-0.0014146004759540795,v0,bcc,12.1842 +12,Tetra,allKp,DMol3,Cu,PBE,12.1843723601894,2.6319688244178e-05,31.0,1.0,0.0014146004759540795,-0.0014146004759540795,v0,bcc,12.1842 +13,Tetra,allKp,DMol3,Cu,PBE,12.1843723601894,2.6319688244178e-05,33.0,1.0,0.00022684640442035596,0.00022684640442035596,v0,bcc,12.1844 +14,Tetra,allKp,DMol3,Cu,PBE,12.1843723601894,2.6319688244178e-05,35.0,1.0,0.0005938770357668617,-0.0005938770357668617,v0,bcc,12.1843 +15,Tetra,allKp,DMol3,Cu,PBE,12.1843723601894,2.6319688244178e-05,37.0,1.0,0.00022684640442035596,0.00022684640442035596,v0,bcc,12.1844 +16,Tetra,allKp,DMol3,Cu,PBE,12.1843723601894,2.6319688244178e-05,39.0,1.0,0.0022353239161412974,-0.0022353239161412974,v0,bcc,12.1841 +17,Tetra,allKp,DMol3,Cu,PBE,12.1843723601894,2.6319688244178e-05,41.0,1.0,0.00022684640442035596,0.00022684640442035596,v0,bcc,12.1844 +18,Tetra,allKp,DMol3,Cu,PBE,12.1843723601894,2.6319688244178e-05,43.0,1.0,0.0010475698446075737,0.0010475698446075737,v0,bcc,12.1845 +19,Tetra,allKp,DMol3,Cu,PBE,12.1843723601894,2.6319688244178e-05,45.0,1.0,0.0010475698446075737,0.0010475698446075737,v0,bcc,12.1845 +20,Tetra,allKp,DMol3,Cu,PBE,12.1843723601894,2.6319688244178e-05,47.0,1.0,0.00022684640442035596,0.00022684640442035596,v0,bcc,12.1844 +21,Tetra,allKp,DMol3,Cu,PBE,12.1843723601894,2.6319688244178e-05,49.0,1.0,0.00022684640442035596,0.00022684640442035596,v0,bcc,12.1844 +22,Tetra,allKp,DMol3,Cu,PBE,12.1843723601894,2.6319688244178e-05,51.0,1.0,0.00022684640442035596,0.00022684640442035596,v0,bcc,12.1844 +23,Tetra,allKp,DMol3,Cu,PBE,12.1843723601894,2.6319688244178e-05,53.0,1.0,0.00022684640442035596,0.00022684640442035596,v0,bcc,12.1844 +24,Tetra,allKp,DMol3,Cu,PBE,12.1843723601894,2.6319688244178e-05,55.0,1.0,0.00022684640442035596,0.00022684640442035596,v0,bcc,12.1844 +25,Tetra,allKp,DMol3,Cu,PBE,12.1843723601894,2.6319688244178e-05,57.0,1.0,0.0005938770357668617,-0.0005938770357668617,v0,bcc,12.1843 +26,Tetra,allKp,DMol3,Cu,PBE,12.1843723601894,2.6319688244178e-05,59.0,1.0,0.00022684640442035596,0.00022684640442035596,v0,bcc,12.1844 +0,Tetra,allKp,DMol3,Cu,PBE,4.6343240719567405,0.000574857268045446,7.0,1.0,0.22242570617006727,0.22242570617006727,dB,bcc,4.644632 +1,Tetra,allKp,DMol3,Cu,PBE,4.6343240719567405,0.000574857268045446,9.0,1.0,0.13846524204230645,0.13846524204230645,dB,bcc,4.640741 +2,Tetra,allKp,DMol3,Cu,PBE,4.6343240719567405,0.000574857268045446,11.0,1.0,0.2457979152919077,-0.2457979152919077,dB,bcc,4.622933 +3,Tetra,allKp,DMol3,Cu,PBE,4.6343240719567405,0.000574857268045446,13.0,1.0,0.7693478359118686,-0.7693478359118686,dB,bcc,4.598669999999999 +4,Tetra,allKp,DMol3,Cu,PBE,4.6343240719567405,0.000574857268045446,15.0,1.0,0.13697945715867493,-0.13697945715867493,dB,bcc,4.627976 +5,Tetra,allKp,DMol3,Cu,PBE,4.6343240719567405,0.000574857268045446,17.0,1.0,0.09233432729994097,-0.09233432729994097,dB,bcc,4.630045 +6,Tetra,allKp,DMol3,Cu,PBE,4.6343240719567405,0.000574857268045446,19.0,1.0,0.17143971447352416,-0.17143971447352416,dB,bcc,4.626379 +7,Tetra,allKp,DMol3,Cu,PBE,4.6343240719567405,0.000574857268045446,21.0,1.0,0.1330738174755373,-0.1330738174755373,dB,bcc,4.628157 +8,Tetra,allKp,DMol3,Cu,PBE,4.6343240719567405,0.000574857268045446,23.0,1.0,0.1423524089880192,-0.1423524089880192,dB,bcc,4.627726999999998 +9,Tetra,allKp,DMol3,Cu,PBE,4.6343240719567405,0.000574857268045446,25.0,1.0,0.0664190054244703,-0.0664190054244703,dB,bcc,4.631246 +10,Tetra,allKp,DMol3,Cu,PBE,4.6343240719567405,0.000574857268045446,27.0,1.0,0.022140703602268826,-0.022140703602268826,dB,bcc,4.633298 +11,Tetra,allKp,DMol3,Cu,PBE,4.6343240719567405,0.000574857268045446,29.0,1.0,0.10325285591690983,-0.10325285591690983,dB,bcc,4.629539 +12,Tetra,allKp,DMol3,Cu,PBE,4.6343240719567405,0.000574857268045446,31.0,1.0,0.07123092613906823,-0.07123092613906823,dB,bcc,4.631023 +13,Tetra,allKp,DMol3,Cu,PBE,4.6343240719567405,0.000574857268045446,33.0,1.0,0.1246799288747354,-0.1246799288747354,dB,bcc,4.628546 +14,Tetra,allKp,DMol3,Cu,PBE,4.6343240719567405,0.000574857268045446,35.0,1.0,0.08372465750114495,-0.08372465750114495,dB,bcc,4.630444000000002 +15,Tetra,allKp,DMol3,Cu,PBE,4.6343240719567405,0.000574857268045446,37.0,1.0,0.122263179457508,-0.122263179457508,dB,bcc,4.6286580000000015 +16,Tetra,allKp,DMol3,Cu,PBE,4.6343240719567405,0.000574857268045446,39.0,1.0,0.021727613943801325,0.021727613943801325,dB,bcc,4.635331 +17,Tetra,allKp,DMol3,Cu,PBE,4.6343240719567405,0.000574857268045446,41.0,1.0,0.10390019951081547,-0.10390019951081547,dB,bcc,4.629509 +18,Tetra,allKp,DMol3,Cu,PBE,4.6343240719567405,0.000574857268045446,43.0,1.0,0.11986800816013747,-0.11986800816013747,dB,bcc,4.628769 +19,Tetra,allKp,DMol3,Cu,PBE,4.6343240719567405,0.000574857268045446,45.0,1.0,0.11986800816013747,-0.11986800816013747,dB,bcc,4.628769 +20,Tetra,allKp,DMol3,Cu,PBE,4.6343240719567405,0.000574857268045446,47.0,1.0,0.10450438686510316,-0.10450438686510316,dB,bcc,4.629481 +21,Tetra,allKp,DMol3,Cu,PBE,4.6343240719567405,0.000574857268045446,49.0,1.0,0.06890048920105761,-0.06890048920105761,dB,bcc,4.631131 +22,Tetra,allKp,DMol3,Cu,PBE,4.6343240719567405,0.000574857268045446,51.0,1.0,0.06890048920105761,-0.06890048920105761,dB,bcc,4.631131 +23,Tetra,allKp,DMol3,Cu,PBE,4.6343240719567405,0.000574857268045446,53.0,1.0,0.019227657429750786,-0.019227657429750786,dB,bcc,4.633433 +24,Tetra,allKp,DMol3,Cu,PBE,4.6343240719567405,0.000574857268045446,55.0,1.0,0.019227657429750786,-0.019227657429750786,dB,bcc,4.633433 +25,Tetra,allKp,DMol3,Cu,PBE,4.6343240719567405,0.000574857268045446,57.0,1.0,0.010963237547726195,-0.010963237547726195,dB,bcc,4.633816 +26,Tetra,allKp,DMol3,Cu,PBE,4.6343240719567405,0.000574857268045446,59.0,1.0,0.03377131017252243,-0.03377131017252243,dB,bcc,4.632759 +0,Tetra,allKp,DMol3,Cu,PBE,128.974846167955,0.007064933208766571,7.0,1.0,0.35989872896650804,0.35989872896650804,B,fcc,129.439025 +1,Tetra,allKp,DMol3,Cu,PBE,128.974846167955,0.007064933208766571,9.0,1.0,0.13476878415395674,0.13476878415395674,B,fcc,129.148664 +2,Tetra,allKp,DMol3,Cu,PBE,128.974846167955,0.007064933208766571,11.0,1.0,0.013771807823572195,-0.013771807823572195,B,fcc,128.957084 +3,Tetra,allKp,DMol3,Cu,PBE,128.974846167955,0.007064933208766571,13.0,1.0,0.01812536990706086,-0.01812536990706086,B,fcc,128.951469 +4,Tetra,allKp,DMol3,Cu,PBE,128.974846167955,0.007064933208766571,15.0,1.0,0.11428598082067068,-0.11428598082067068,B,fcc,128.827446 +5,Tetra,allKp,DMol3,Cu,PBE,128.974846167955,0.007064933208766571,17.0,1.0,0.10440239786728876,0.10440239786728876,B,fcc,129.109499 +6,Tetra,allKp,DMol3,Cu,PBE,128.974846167955,0.007064933208766571,19.0,1.0,0.12769789834874815,-0.12769789834874815,B,fcc,128.810148 +7,Tetra,allKp,DMol3,Cu,PBE,128.974846167955,0.007064933208766571,21.0,1.0,0.21221205226218487,-0.21221205226218487,B,fcc,128.701146 +8,Tetra,allKp,DMol3,Cu,PBE,128.974846167955,0.007064933208766571,23.0,1.0,0.07312679236086732,-0.07312679236086732,B,fcc,128.88053100000002 +9,Tetra,allKp,DMol3,Cu,PBE,128.974846167955,0.007064933208766571,25.0,1.0,0.015763669086718838,-0.015763669086718838,B,fcc,128.954515 +10,Tetra,allKp,DMol3,Cu,PBE,128.974846167955,0.007064933208766571,27.0,1.0,0.041732298625828564,-0.041732298625828564,B,fcc,128.921022 +11,Tetra,allKp,DMol3,Cu,PBE,128.974846167955,0.007064933208766571,29.0,1.0,0.01930234359232315,-0.01930234359232315,B,fcc,128.949951 +12,Tetra,allKp,DMol3,Cu,PBE,128.974846167955,0.007064933208766571,31.0,1.0,0.024663593708467112,0.024663593708467112,B,fcc,129.006656 +13,Tetra,allKp,DMol3,Cu,PBE,128.974846167955,0.007064933208766571,33.0,1.0,0.030287946220251487,0.030287946220251487,B,fcc,129.01391 +14,Tetra,allKp,DMol3,Cu,PBE,128.974846167955,0.007064933208766571,35.0,1.0,0.05497364025748164,-0.05497364025748164,B,fcc,128.903944 +15,Tetra,allKp,DMol3,Cu,PBE,128.974846167955,0.007064933208766571,37.0,1.0,0.022340145238464764,-0.022340145238464764,B,fcc,128.946033 +16,Tetra,allKp,DMol3,Cu,PBE,128.974846167955,0.007064933208766571,39.0,1.0,0.017367597411833743,0.017367597411833743,B,fcc,128.997246 +17,Tetra,allKp,DMol3,Cu,PBE,128.974846167955,0.007064933208766571,41.0,1.0,0.011876604237261914,0.011876604237261914,B,fcc,128.990164 +18,Tetra,allKp,DMol3,Cu,PBE,128.974846167955,0.007064933208766571,43.0,1.0,0.009372500386050454,-0.009372500386050454,B,fcc,128.962758 +19,Tetra,allKp,DMol3,Cu,PBE,128.974846167955,0.007064933208766571,45.0,1.0,0.023294594913393585,-0.023294594913393585,B,fcc,128.944802 +20,Tetra,allKp,DMol3,Cu,PBE,128.974846167955,0.007064933208766571,47.0,1.0,0.003221688630361761,-0.003221688630361761,B,fcc,128.970691 +21,Tetra,allKp,DMol3,Cu,PBE,128.974846167955,0.007064933208766571,49.0,1.0,0.014378642499674212,0.014378642499674212,B,fcc,128.993391 +22,Tetra,allKp,DMol3,Cu,PBE,128.974846167955,0.007064933208766571,51.0,1.0,0.011449389151241192,0.011449389151241192,B,fcc,128.989613 +23,Tetra,allKp,DMol3,Cu,PBE,128.974846167955,0.007064933208766571,53.0,1.0,0.0070937614789533705,-0.0070937614789533705,B,fcc,128.965697 +24,Tetra,allKp,DMol3,Cu,PBE,128.974846167955,0.007064933208766571,55.0,1.0,0.007592823202306502,0.007592823202306502,B,fcc,128.984639 +25,Tetra,allKp,DMol3,Cu,PBE,128.974846167955,0.007064933208766571,57.0,1.0,0.008820194311514368,0.008820194311514368,B,fcc,128.986222 +26,Tetra,allKp,DMol3,Cu,PBE,128.974846167955,0.007064933208766571,59.0,1.0,0.011828793294429676,-0.011828793294429676,B,fcc,128.95959 +0,Tetra,allKp,DMol3,Cu,PBE,-3.64119540954201,5.26216698248611e-06,7.0,1.0,0.27775467450845176,0.27775467450845176,E0,fcc,-3.6513089999999995 +1,Tetra,allKp,DMol3,Cu,PBE,-3.64119540954201,5.26216698248611e-06,9.0,1.0,0.07246495068832573,0.07246495068832573,E0,fcc,-3.6438339999999996 +2,Tetra,allKp,DMol3,Cu,PBE,-3.64119540954201,5.26216698248611e-06,11.0,1.0,0.009051710246766431,0.009051710246766431,E0,fcc,-3.641525 +3,Tetra,allKp,DMol3,Cu,PBE,-3.64119540954201,5.26216698248611e-06,13.0,1.0,0.018411797956604446,-0.018411797956604446,E0,fcc,-3.640525 +4,Tetra,allKp,DMol3,Cu,PBE,-3.64119540954201,5.26216698248611e-06,15.0,1.0,0.02670577743400817,-0.02670577743400817,E0,fcc,-3.640223 +5,Tetra,allKp,DMol3,Cu,PBE,-3.64119540954201,5.26216698248611e-06,17.0,1.0,0.020718732645655602,-0.020718732645655602,E0,fcc,-3.6404410000000014 +6,Tetra,allKp,DMol3,Cu,PBE,-3.64119540954201,5.26216698248611e-06,19.0,1.0,0.018411797956604446,-0.018411797956604446,E0,fcc,-3.640525 +7,Tetra,allKp,DMol3,Cu,PBE,-3.64119540954201,5.26216698248611e-06,21.0,1.0,0.011216358807318012,-0.011216358807318012,E0,fcc,-3.6407870000000004 +8,Tetra,allKp,DMol3,Cu,PBE,-3.64119540954201,5.26216698248611e-06,23.0,1.0,0.005531412609220263,-0.005531412609220263,E0,fcc,-3.640994 +9,Tetra,allKp,DMol3,Cu,PBE,-3.64119540954201,5.26216698248611e-06,25.0,1.0,0.00220832811661246,-0.00220832811661246,E0,fcc,-3.641115 +10,Tetra,allKp,DMol3,Cu,PBE,-3.64119540954201,5.26216698248611e-06,27.0,1.0,0.000835152706447574,-0.000835152706447574,E0,fcc,-3.641165 +11,Tetra,allKp,DMol3,Cu,PBE,-3.64119540954201,5.26216698248611e-06,29.0,1.0,0.00045563217910790616,0.00045563217910790616,E0,fcc,-3.6412120000000003 +12,Tetra,allKp,DMol3,Cu,PBE,-3.64119540954201,5.26216698248611e-06,31.0,1.0,0.001609099523651776,0.001609099523651776,E0,fcc,-3.641254 +13,Tetra,allKp,DMol3,Cu,PBE,-3.64119540954201,5.26216698248611e-06,33.0,1.0,0.0019661251302965977,0.0019661251302965977,E0,fcc,-3.641267 +14,Tetra,allKp,DMol3,Cu,PBE,-3.64119540954201,5.26216698248611e-06,35.0,1.0,0.0010323658513859393,0.0010323658513859393,E0,fcc,-3.641233 +15,Tetra,allKp,DMol3,Cu,PBE,-3.64119540954201,5.26216698248611e-06,37.0,1.0,0.0013619279498235605,0.0013619279498235605,E0,fcc,-3.6412449999999996 +16,Tetra,allKp,DMol3,Cu,PBE,-3.64119540954201,5.26216698248611e-06,39.0,1.0,0.001718953556468382,0.001718953556468382,E0,fcc,-3.641258 +17,Tetra,allKp,DMol3,Cu,PBE,-3.64119540954201,5.26216698248611e-06,41.0,1.0,0.0015541725072495713,0.0015541725072495713,E0,fcc,-3.6412519999999997 +18,Tetra,allKp,DMol3,Cu,PBE,-3.64119540954201,5.26216698248611e-06,43.0,1.0,0.0011696833923975493,0.0011696833923975493,E0,fcc,-3.6412379999999995 +19,Tetra,allKp,DMol3,Cu,PBE,-3.64119540954201,5.26216698248611e-06,45.0,1.0,0.0009774388349715383,0.0009774388349715383,E0,fcc,-3.641231 +20,Tetra,allKp,DMol3,Cu,PBE,-3.64119540954201,5.26216698248611e-06,47.0,1.0,0.0010323658513859393,0.0010323658513859393,E0,fcc,-3.641233 +21,Tetra,allKp,DMol3,Cu,PBE,-3.64119540954201,5.26216698248611e-06,49.0,1.0,0.000949975326776534,0.000949975326776534,E0,fcc,-3.64123 +22,Tetra,allKp,DMol3,Cu,PBE,-3.64119540954201,5.26216698248611e-06,51.0,1.0,0.0006753402447411175,0.0006753402447411175,E0,fcc,-3.6412199999999997 +23,Tetra,allKp,DMol3,Cu,PBE,-3.64119540954201,5.26216698248611e-06,53.0,1.0,0.00045563217910790616,0.00045563217910790616,E0,fcc,-3.6412120000000003 +24,Tetra,allKp,DMol3,Cu,PBE,-3.64119540954201,5.26216698248611e-06,55.0,1.0,0.0004830956873151064,0.0004830956873151064,E0,fcc,-3.6412129999999996 +25,Tetra,allKp,DMol3,Cu,PBE,-3.64119540954201,5.26216698248611e-06,57.0,1.0,0.000318314638096296,0.000318314638096296,E0,fcc,-3.641207 +26,Tetra,allKp,DMol3,Cu,PBE,-3.64119540954201,5.26216698248611e-06,59.0,1.0,9.860657246308446e-05,9.860657246308446e-05,E0,fcc,-3.641199 +0,Tetra,allKp,DMol3,Cu,PBE,12.1050690910165,5.6524593458378295e-05,7.0,1.0,0.1980087088828626,-0.1980087088828626,v0,fcc,12.0811 +1,Tetra,allKp,DMol3,Cu,PBE,12.1050690910165,5.6524593458378295e-05,9.0,1.0,0.0013968612258839148,-0.0013968612258839148,v0,fcc,12.1049 +2,Tetra,allKp,DMol3,Cu,PBE,12.1050690910165,5.6524593458378295e-05,11.0,1.0,0.038571370236656466,-0.038571370236656466,v0,fcc,12.1004 +3,Tetra,allKp,DMol3,Cu,PBE,12.1050690910165,5.6524593458378295e-05,13.0,1.0,0.01874496543091404,-0.01874496543091404,v0,fcc,12.1028 +4,Tetra,allKp,DMol3,Cu,PBE,12.1050690910165,5.6524593458378295e-05,15.0,1.0,0.004701262026848322,-0.004701262026848322,v0,fcc,12.1045 +5,Tetra,allKp,DMol3,Cu,PBE,12.1050690910165,5.6524593458378295e-05,17.0,1.0,0.03774527003641903,-0.03774527003641903,v0,fcc,12.1005 +6,Tetra,allKp,DMol3,Cu,PBE,12.1050690910165,5.6524593458378295e-05,19.0,1.0,0.022049366231878444,-0.022049366231878444,v0,fcc,12.1024 +7,Tetra,allKp,DMol3,Cu,PBE,12.1050690910165,5.6524593458378295e-05,21.0,1.0,0.0126468421781818,0.0126468421781818,v0,fcc,12.1066 +8,Tetra,allKp,DMol3,Cu,PBE,12.1050690910165,5.6524593458378295e-05,23.0,1.0,0.018429543579858505,0.018429543579858505,v0,fcc,12.1073 +9,Tetra,allKp,DMol3,Cu,PBE,12.1050690910165,5.6524593458378295e-05,25.0,1.0,0.014299042578656666,0.014299042578656666,v0,fcc,12.1068 +10,Tetra,allKp,DMol3,Cu,PBE,12.1050690910165,5.6524593458378295e-05,27.0,1.0,0.010168541577454823,0.010168541577454823,v0,fcc,12.1063 +11,Tetra,allKp,DMol3,Cu,PBE,12.1050690910165,5.6524593458378295e-05,29.0,1.0,0.004385840175792792,0.004385840175792792,v0,fcc,12.1056 +12,Tetra,allKp,DMol3,Cu,PBE,12.1050690910165,5.6524593458378295e-05,31.0,1.0,0.0060380405762676575,0.0060380405762676575,v0,fcc,12.1058 +13,Tetra,allKp,DMol3,Cu,PBE,12.1050690910165,5.6524593458378295e-05,33.0,1.0,0.008516341176979959,0.008516341176979959,v0,fcc,12.1061 +14,Tetra,allKp,DMol3,Cu,PBE,12.1050690910165,5.6524593458378295e-05,35.0,1.0,0.009342441377217393,0.009342441377217393,v0,fcc,12.1062 +15,Tetra,allKp,DMol3,Cu,PBE,12.1050690910165,5.6524593458378295e-05,37.0,1.0,0.0035597399755406853,0.0035597399755406853,v0,fcc,12.1055 +16,Tetra,allKp,DMol3,Cu,PBE,12.1050690910165,5.6524593458378295e-05,39.0,1.0,0.0019075395750658183,0.0019075395750658183,v0,fcc,12.1053 +17,Tetra,allKp,DMol3,Cu,PBE,12.1050690910165,5.6524593458378295e-05,41.0,1.0,0.0060380405762676575,0.0060380405762676575,v0,fcc,12.1058 +18,Tetra,allKp,DMol3,Cu,PBE,12.1050690910165,5.6524593458378295e-05,43.0,1.0,0.0060380405762676575,0.0060380405762676575,v0,fcc,12.1058 +19,Tetra,allKp,DMol3,Cu,PBE,12.1050690910165,5.6524593458378295e-05,45.0,1.0,0.0035597399755406853,0.0035597399755406853,v0,fcc,12.1055 +20,Tetra,allKp,DMol3,Cu,PBE,12.1050690910165,5.6524593458378295e-05,47.0,1.0,0.0019075395750658183,0.0019075395750658183,v0,fcc,12.1053 +21,Tetra,allKp,DMol3,Cu,PBE,12.1050690910165,5.6524593458378295e-05,49.0,1.0,0.0027336397753032512,0.0027336397753032512,v0,fcc,12.1054 +22,Tetra,allKp,DMol3,Cu,PBE,12.1050690910165,5.6524593458378295e-05,51.0,1.0,0.0027336397753032512,0.0027336397753032512,v0,fcc,12.1054 +23,Tetra,allKp,DMol3,Cu,PBE,12.1050690910165,5.6524593458378295e-05,53.0,1.0,0.0019075395750658183,0.0019075395750658183,v0,fcc,12.1053 +24,Tetra,allKp,DMol3,Cu,PBE,12.1050690910165,5.6524593458378295e-05,55.0,1.0,0.001081439374828385,0.001081439374828385,v0,fcc,12.1052 +25,Tetra,allKp,DMol3,Cu,PBE,12.1050690910165,5.6524593458378295e-05,57.0,1.0,0.0002553391745909517,0.0002553391745909517,v0,fcc,12.1051 +26,Tetra,allKp,DMol3,Cu,PBE,12.1050690910165,5.6524593458378295e-05,59.0,1.0,0.0019075395750658183,0.0019075395750658183,v0,fcc,12.1053 +0,Tetra,allKp,DMol3,Cu,PBE,5.0512089766006385,0.00134753860095485,7.0,1.0,0.3578742571210084,-0.3578742571210084,dB,fcc,5.033132 +1,Tetra,allKp,DMol3,Cu,PBE,5.0512089766006385,0.00134753860095485,9.0,1.0,0.5044530273579692,-0.5044530273579692,dB,fcc,5.025728 +2,Tetra,allKp,DMol3,Cu,PBE,5.0512089766006385,0.00134753860095485,11.0,1.0,0.12660381760060865,0.12660381760060865,dB,fcc,5.057604 +3,Tetra,allKp,DMol3,Cu,PBE,5.0512089766006385,0.00134753860095485,13.0,1.0,0.12240680256950623,0.12240680256950623,dB,fcc,5.057392 +4,Tetra,allKp,DMol3,Cu,PBE,5.0512089766006385,0.00134753860095485,15.0,1.0,0.5168263028034236,-0.5168263028034236,dB,fcc,5.025103 +5,Tetra,allKp,DMol3,Cu,PBE,5.0512089766006385,0.00134753860095485,17.0,1.0,0.7358836977751781,0.7358836977751781,dB,fcc,5.08838 +6,Tetra,allKp,DMol3,Cu,PBE,5.0512089766006385,0.00134753860095485,19.0,1.0,0.7828229555050326,0.7828229555050326,dB,fcc,5.090751 +7,Tetra,allKp,DMol3,Cu,PBE,5.0512089766006385,0.00134753860095485,21.0,1.0,0.5743768815552832,-0.5743768815552832,dB,fcc,5.022196 +8,Tetra,allKp,DMol3,Cu,PBE,5.0512089766006385,0.00134753860095485,23.0,1.0,0.5982127593734029,-0.5982127593734029,dB,fcc,5.020992 +9,Tetra,allKp,DMol3,Cu,PBE,5.0512089766006385,0.00134753860095485,25.0,1.0,0.3442933499920852,-0.3442933499920852,dB,fcc,5.033818 +10,Tetra,allKp,DMol3,Cu,PBE,5.0512089766006385,0.00134753860095485,27.0,1.0,0.11040874821204172,-0.11040874821204172,dB,fcc,5.045632 +11,Tetra,allKp,DMol3,Cu,PBE,5.0512089766006385,0.00134753860095485,29.0,1.0,0.04842451402608061,0.04842451402608061,dB,fcc,5.053655 +12,Tetra,allKp,DMol3,Cu,PBE,5.0512089766006385,0.00134753860095485,31.0,1.0,0.059252678210386864,-0.059252678210386864,dB,fcc,5.048216 +13,Tetra,allKp,DMol3,Cu,PBE,5.0512089766006385,0.00134753860095485,33.0,1.0,0.1501220130817292,-0.1501220130817292,dB,fcc,5.0436260000000015 +14,Tetra,allKp,DMol3,Cu,PBE,5.0512089766006385,0.00134753860095485,35.0,1.0,0.3283763684590689,-0.3283763684590689,dB,fcc,5.034622 +15,Tetra,allKp,DMol3,Cu,PBE,5.0512089766006385,0.00134753860095485,37.0,1.0,0.02045008641345341,-0.02045008641345341,dB,fcc,5.050176 +16,Tetra,allKp,DMol3,Cu,PBE,5.0512089766006385,0.00134753860095485,39.0,1.0,0.07257714769559538,0.07257714769559538,dB,fcc,5.054875 +17,Tetra,allKp,DMol3,Cu,PBE,5.0512089766006385,0.00134753860095485,41.0,1.0,0.19029061448785525,-0.19029061448785525,dB,fcc,5.041597 +18,Tetra,allKp,DMol3,Cu,PBE,5.0512089766006385,0.00134753860095485,43.0,1.0,0.2092167766092207,-0.2092167766092207,dB,fcc,5.040641 +19,Tetra,allKp,DMol3,Cu,PBE,5.0512089766006385,0.00134753860095485,45.0,1.0,0.15358653020648178,-0.15358653020648178,dB,fcc,5.043451 +20,Tetra,allKp,DMol3,Cu,PBE,5.0512089766006385,0.00134753860095485,47.0,1.0,0.07419959494848505,-0.07419959494848505,dB,fcc,5.047461 +21,Tetra,allKp,DMol3,Cu,PBE,5.0512089766006385,0.00134753860095485,49.0,1.0,0.040366110570487564,-0.040366110570487564,dB,fcc,5.049169999999998 +22,Tetra,allKp,DMol3,Cu,PBE,5.0512089766006385,0.00134753860095485,51.0,1.0,0.11727839073936525,-0.11727839073936525,dB,fcc,5.045285 +23,Tetra,allKp,DMol3,Cu,PBE,5.0512089766006385,0.00134753860095485,53.0,1.0,0.1481026945290663,-0.1481026945290663,dB,fcc,5.043728 +24,Tetra,allKp,DMol3,Cu,PBE,5.0512089766006385,0.00134753860095485,55.0,1.0,0.04711696965348301,-0.04711696965348301,dB,fcc,5.0488290000000005 +25,Tetra,allKp,DMol3,Cu,PBE,5.0512089766006385,0.00134753860095485,57.0,1.0,0.012987453150322315,0.012987453150322315,dB,fcc,5.051865 +26,Tetra,allKp,DMol3,Cu,PBE,5.0512089766006385,0.00134753860095485,59.0,1.0,0.033555859765275316,-0.033555859765275316,dB,fcc,5.049514 +0,Tetra,allKp,DMol3,Fe,PBE,174.239009906553,0.00353810967794518,7.0,1.0,0.96801853239271,-0.96801853239271,B,bcc,172.552344 +1,Tetra,allKp,DMol3,Fe,PBE,174.239009906553,0.00353810967794518,9.0,1.0,1.6975579091234023,1.6975579091234023,B,bcc,177.196818 +2,Tetra,allKp,DMol3,Fe,PBE,174.239009906553,0.00353810967794518,11.0,1.0,0.18192831422594846,0.18192831422594846,B,bcc,174.55599999999995 +3,Tetra,allKp,DMol3,Fe,PBE,174.239009906553,0.00353810967794518,13.0,1.0,0.924302145321388,-0.924302145321388,B,bcc,172.628515 +4,Tetra,allKp,DMol3,Fe,PBE,174.239009906553,0.00353810967794518,15.0,1.0,0.3604829405825215,-0.3604829405825215,B,bcc,173.610908 +5,Tetra,allKp,DMol3,Fe,PBE,174.239009906553,0.00353810967794518,17.0,1.0,0.08397722962583065,0.08397722962583065,B,bcc,174.385331 +6,Tetra,allKp,DMol3,Fe,PBE,174.239009906553,0.00353810967794518,19.0,1.0,0.2225891283788818,0.2225891283788818,B,bcc,174.626847 +7,Tetra,allKp,DMol3,Fe,PBE,174.239009906553,0.00353810967794518,21.0,1.0,0.06402866190117325,-0.06402866190117325,B,bcc,174.127447 +8,Tetra,allKp,DMol3,Fe,PBE,174.239009906553,0.00353810967794518,23.0,1.0,0.07281601670085425,-0.07281601670085425,B,bcc,174.11213600000005 +9,Tetra,allKp,DMol3,Fe,PBE,174.239009906553,0.00353810967794518,25.0,1.0,0.04312874223016359,0.04312874223016359,B,bcc,174.314157 +10,Tetra,allKp,DMol3,Fe,PBE,174.239009906553,0.00353810967794518,27.0,1.0,0.07321040995090493,0.07321040995090493,B,bcc,174.366571 +11,Tetra,allKp,DMol3,Fe,PBE,174.239009906553,0.00353810967794518,29.0,1.0,0.007158611297027534,0.007158611297027534,B,bcc,174.251483 +12,Tetra,allKp,DMol3,Fe,PBE,174.239009906553,0.00353810967794518,31.0,1.0,0.013127890571273195,-0.013127890571273195,B,bcc,174.216136 +13,Tetra,allKp,DMol3,Fe,PBE,174.239009906553,0.00353810967794518,33.0,1.0,0.008252510993205387,0.008252510993205387,B,bcc,174.253389 +14,Tetra,allKp,DMol3,Fe,PBE,174.239009906553,0.00353810967794518,35.0,1.0,0.02537037685800421,0.02537037685800421,B,bcc,174.28321499999996 +15,Tetra,allKp,DMol3,Fe,PBE,174.239009906553,0.00353810967794518,37.0,1.0,0.0015673336036955887,-0.0015673336036955887,B,bcc,174.236279 +16,Tetra,allKp,DMol3,Fe,PBE,174.239009906553,0.00353810967794518,39.0,1.0,0.01055670975341457,-0.01055670975341457,B,bcc,174.22061599999995 +17,Tetra,allKp,DMol3,Fe,PBE,174.239009906553,0.00353810967794518,41.0,1.0,0.0007179256549194962,-0.0007179256549194962,B,bcc,174.237759 +18,Tetra,allKp,DMol3,Fe,PBE,174.239009906553,0.00353810967794518,43.0,1.0,0.0009516201038336225,0.0009516201038336225,B,bcc,174.240668 +19,Tetra,allKp,DMol3,Fe,PBE,174.239009906553,0.00353810967794518,45.0,1.0,0.008589404551261481,0.008589404551261481,B,bcc,174.253976 +20,Tetra,allKp,DMol3,Fe,PBE,174.239009906553,0.00353810967794518,47.0,1.0,0.0076958044321915955,0.0076958044321915955,B,bcc,174.252419 +21,Tetra,allKp,DMol3,Fe,PBE,174.239009906553,0.00353810967794518,49.0,1.0,0.002264077691403373,-0.002264077691403373,B,bcc,174.235065 +22,Tetra,allKp,DMol3,Fe,PBE,174.239009906553,0.00353810967794518,51.0,1.0,0.0003655361410477928,-0.0003655361410477928,B,bcc,174.238373 +23,Tetra,allKp,DMol3,Fe,PBE,174.239009906553,0.00353810967794518,53.0,1.0,0.001869898967363882,0.001869898967363882,B,bcc,174.242268 +24,Tetra,allKp,DMol3,Fe,PBE,174.239009906553,0.00353810967794518,55.0,1.0,0.001869898967363882,0.001869898967363882,B,bcc,174.242268 +25,Tetra,allKp,DMol3,Fe,PBE,174.239009906553,0.00353810967794518,57.0,1.0,0.005886795071032742,0.005886795071032742,B,bcc,174.249267 +26,Tetra,allKp,DMol3,Fe,PBE,174.239009906553,0.00353810967794518,59.0,1.0,0.002264077691403373,-0.002264077691403373,B,bcc,174.235065 +0,Tetra,allKp,DMol3,Fe,PBE,-5.21808845986568,1.48687199049165e-06,7.0,1.0,0.09421955766932348,-0.09421955766932348,E0,bcc,-5.213172 +1,Tetra,allKp,DMol3,Fe,PBE,-5.21808845986568,1.48687199049165e-06,9.0,1.0,0.017008913151766582,0.017008913151766582,E0,bcc,-5.2189760000000005 +2,Tetra,allKp,DMol3,Fe,PBE,-5.21808845986568,1.48687199049165e-06,11.0,1.0,0.010376594223046593,-0.010376594223046593,E0,bcc,-5.217547 +3,Tetra,allKp,DMol3,Fe,PBE,-5.21808845986568,1.48687199049165e-06,13.0,1.0,0.025995340556456262,-0.025995340556456262,E0,bcc,-5.216732 +4,Tetra,allKp,DMol3,Fe,PBE,-5.21808845986568,1.48687199049165e-06,15.0,1.0,0.011660589320387656,-0.011660589320387656,E0,bcc,-5.21748 +5,Tetra,allKp,DMol3,Fe,PBE,-5.21808845986568,1.48687199049165e-06,17.0,1.0,0.0009095258933276905,-0.0009095258933276905,E0,bcc,-5.218041 +6,Tetra,allKp,DMol3,Fe,PBE,-5.21808845986568,1.48687199049165e-06,19.0,1.0,0.0006236025811116872,0.0006236025811116872,E0,bcc,-5.218121 +7,Tetra,allKp,DMol3,Fe,PBE,-5.21808845986568,1.48687199049165e-06,21.0,1.0,0.002212685096584992,-0.002212685096584992,E0,bcc,-5.2179730000000015 +8,Tetra,allKp,DMol3,Fe,PBE,-5.21808845986568,1.48687199049165e-06,23.0,1.0,0.0013886285415910598,-0.0013886285415910598,E0,bcc,-5.218016 +9,Tetra,allKp,DMol3,Fe,PBE,-5.21808845986568,1.48687199049165e-06,25.0,1.0,0.0005661102633119128,0.0005661102633119128,E0,bcc,-5.218118 +10,Tetra,allKp,DMol3,Fe,PBE,-5.21808845986568,1.48687199049165e-06,27.0,1.0,0.000719423110760957,0.000719423110760957,E0,bcc,-5.218126 +11,Tetra,allKp,DMol3,Fe,PBE,-5.21808845986568,1.48687199049165e-06,29.0,1.0,0.00016212576203274913,-0.00016212576203274913,E0,bcc,-5.2180800000000005 +12,Tetra,allKp,DMol3,Fe,PBE,-5.21808845986568,1.48687199049165e-06,31.0,1.0,0.00033460271541505134,-0.00033460271541505134,E0,bcc,-5.218071 +13,Tetra,allKp,DMol3,Fe,PBE,-5.21808845986568,1.48687199049165e-06,33.0,1.0,8.812914600726152e-06,-8.812914600726152e-06,E0,bcc,-5.218088 +14,Tetra,allKp,DMol3,Fe,PBE,-5.21808845986568,1.48687199049165e-06,35.0,1.0,1.0351191332532003e-05,1.0351191332532003e-05,E0,bcc,-5.218089 +15,Tetra,allKp,DMol3,Fe,PBE,-5.21808845986568,1.48687199049165e-06,37.0,1.0,0.0002771103976322981,-0.0002771103976322981,E0,bcc,-5.218074 +16,Tetra,allKp,DMol3,Fe,PBE,-5.21808845986568,1.48687199049165e-06,39.0,1.0,0.0003920950332148259,-0.0003920950332148259,E0,bcc,-5.218068 +17,Tetra,allKp,DMol3,Fe,PBE,-5.21808845986568,1.48687199049165e-06,41.0,1.0,0.00014296165611651208,-0.00014296165611651208,E0,bcc,-5.218081 +18,Tetra,allKp,DMol3,Fe,PBE,-5.21808845986568,1.48687199049165e-06,43.0,1.0,8.546933835077993e-05,-8.546933835077993e-05,E0,bcc,-5.218083999999998 +19,Tetra,allKp,DMol3,Fe,PBE,-5.21808845986568,1.48687199049165e-06,45.0,1.0,4.714112646724247e-05,-4.714112646724247e-05,E0,bcc,-5.2180860000000004 +20,Tetra,allKp,DMol3,Fe,PBE,-5.21808845986568,1.48687199049165e-06,47.0,1.0,2.797702049994202e-05,-2.797702049994202e-05,E0,bcc,-5.2180870000000015 +21,Tetra,allKp,DMol3,Fe,PBE,-5.21808845986568,1.48687199049165e-06,49.0,1.0,8.546933835077993e-05,-8.546933835077993e-05,E0,bcc,-5.218083999999998 +22,Tetra,allKp,DMol3,Fe,PBE,-5.21808845986568,1.48687199049165e-06,51.0,1.0,6.630523241752178e-05,-6.630523241752178e-05,E0,bcc,-5.218084999999999 +23,Tetra,allKp,DMol3,Fe,PBE,-5.21808845986568,1.48687199049165e-06,53.0,1.0,2.797702049994202e-05,-2.797702049994202e-05,E0,bcc,-5.2180870000000015 +24,Tetra,allKp,DMol3,Fe,PBE,-5.21808845986568,1.48687199049165e-06,55.0,1.0,2.797702049994202e-05,-2.797702049994202e-05,E0,bcc,-5.2180870000000015 +25,Tetra,allKp,DMol3,Fe,PBE,-5.21808845986568,1.48687199049165e-06,57.0,1.0,2.9515297265790167e-05,2.9515297265790167e-05,E0,bcc,-5.21809 +26,Tetra,allKp,DMol3,Fe,PBE,-5.21808845986568,1.48687199049165e-06,59.0,1.0,8.546933835077993e-05,-8.546933835077993e-05,E0,bcc,-5.218083999999998 +0,Tetra,allKp,DMol3,Fe,PBE,11.522084584499199,1.58711928352795e-05,7.0,1.0,0.2561638502507539,0.2561638502507539,v0,bcc,11.5516 +1,Tetra,allKp,DMol3,Fe,PBE,11.522084584499199,1.58711928352795e-05,9.0,1.0,0.09967453731982663,-0.09967453731982663,v0,bcc,11.5106 +2,Tetra,allKp,DMol3,Fe,PBE,11.522084584499199,1.58711928352795e-05,11.0,1.0,0.17110979663632098,0.17110979663632098,v0,bcc,11.5418 +3,Tetra,allKp,DMol3,Fe,PBE,11.522084584499199,1.58711928352795e-05,13.0,1.0,0.0137525851991261,-0.0137525851991261,v0,bcc,11.5205 +4,Tetra,allKp,DMol3,Fe,PBE,11.522084584499199,1.58711928352795e-05,15.0,1.0,0.0079448774576121,0.0079448774576121,v0,bcc,11.523 +5,Tetra,allKp,DMol3,Fe,PBE,11.522084584499199,1.58711928352795e-05,17.0,1.0,0.016356280717929134,-0.016356280717929134,v0,bcc,11.5202 +6,Tetra,allKp,DMol3,Fe,PBE,11.522084584499199,1.58711928352795e-05,19.0,1.0,0.028774441608082624,0.028774441608082624,v0,bcc,11.5254 +7,Tetra,allKp,DMol3,Fe,PBE,11.522084584499199,1.58711928352795e-05,21.0,1.0,0.013152268495233587,0.013152268495233587,v0,bcc,11.5236 +8,Tetra,allKp,DMol3,Fe,PBE,11.522084584499199,1.58711928352795e-05,23.0,1.0,0.00013379090118758176,0.00013379090118758176,v0,bcc,11.5221 +9,Tetra,allKp,DMol3,Fe,PBE,11.522084584499199,1.58711928352795e-05,25.0,1.0,0.0033378031238985467,-0.0033378031238985467,v0,bcc,11.5217 +10,Tetra,allKp,DMol3,Fe,PBE,11.522084584499199,1.58711928352795e-05,27.0,1.0,0.004473283432541389,0.004473283432541389,v0,bcc,11.5226 +11,Tetra,allKp,DMol3,Fe,PBE,11.522084584499199,1.58711928352795e-05,29.0,1.0,0.006209080445076743,0.006209080445076743,v0,bcc,11.5228 +12,Tetra,allKp,DMol3,Fe,PBE,11.522084584499199,1.58711928352795e-05,31.0,1.0,0.00013379090118758176,0.00013379090118758176,v0,bcc,11.5221 +13,Tetra,allKp,DMol3,Fe,PBE,11.522084584499199,1.58711928352795e-05,33.0,1.0,0.0007341076050800963,-0.0007341076050800963,v0,bcc,11.522 +14,Tetra,allKp,DMol3,Fe,PBE,11.522084584499199,1.58711928352795e-05,35.0,1.0,0.0018695879137229374,0.0018695879137229374,v0,bcc,11.5223 +15,Tetra,allKp,DMol3,Fe,PBE,11.522084584499199,1.58711928352795e-05,37.0,1.0,0.0018695879137229374,0.0018695879137229374,v0,bcc,11.5223 +16,Tetra,allKp,DMol3,Fe,PBE,11.522084584499199,1.58711928352795e-05,39.0,1.0,0.00013379090118758176,0.00013379090118758176,v0,bcc,11.5221 +17,Tetra,allKp,DMol3,Fe,PBE,11.522084584499199,1.58711928352795e-05,41.0,1.0,0.0007341076050800963,-0.0007341076050800963,v0,bcc,11.522 +18,Tetra,allKp,DMol3,Fe,PBE,11.522084584499199,1.58711928352795e-05,43.0,1.0,0.0007341076050800963,-0.0007341076050800963,v0,bcc,11.522 +19,Tetra,allKp,DMol3,Fe,PBE,11.522084584499199,1.58711928352795e-05,45.0,1.0,0.00013379090118758176,0.00013379090118758176,v0,bcc,11.5221 +20,Tetra,allKp,DMol3,Fe,PBE,11.522084584499199,1.58711928352795e-05,47.0,1.0,0.00013379090118758176,0.00013379090118758176,v0,bcc,11.5221 +21,Tetra,allKp,DMol3,Fe,PBE,11.522084584499199,1.58711928352795e-05,49.0,1.0,0.00013379090118758176,0.00013379090118758176,v0,bcc,11.5221 +22,Tetra,allKp,DMol3,Fe,PBE,11.522084584499199,1.58711928352795e-05,51.0,1.0,0.00013379090118758176,0.00013379090118758176,v0,bcc,11.5221 +23,Tetra,allKp,DMol3,Fe,PBE,11.522084584499199,1.58711928352795e-05,53.0,1.0,0.00013379090118758176,0.00013379090118758176,v0,bcc,11.5221 +24,Tetra,allKp,DMol3,Fe,PBE,11.522084584499199,1.58711928352795e-05,55.0,1.0,0.00013379090118758176,0.00013379090118758176,v0,bcc,11.5221 +25,Tetra,allKp,DMol3,Fe,PBE,11.522084584499199,1.58711928352795e-05,57.0,1.0,0.00013379090118758176,0.00013379090118758176,v0,bcc,11.5221 +26,Tetra,allKp,DMol3,Fe,PBE,11.522084584499199,1.58711928352795e-05,59.0,1.0,0.00013379090118758176,0.00013379090118758176,v0,bcc,11.5221 +0,Tetra,allKp,DMol3,Fe,PBE,5.43870203879264,0.000542178179988081,7.0,1.0,3.3164721565199464,-3.3164721565199464,dB,bcc,5.258329 +1,Tetra,allKp,DMol3,Fe,PBE,5.43870203879264,0.000542178179988081,9.0,1.0,0.00501886673351115,0.00501886673351115,dB,bcc,5.438975 +2,Tetra,allKp,DMol3,Fe,PBE,5.43870203879264,0.000542178179988081,11.0,1.0,3.3005860132115363,-3.3005860132115363,dB,bcc,5.259193 +3,Tetra,allKp,DMol3,Fe,PBE,5.43870203879264,0.000542178179988081,13.0,1.0,3.4507674785034337,3.4507674785034337,dB,bcc,5.626379 +4,Tetra,allKp,DMol3,Fe,PBE,5.43870203879264,0.000542178179988081,15.0,1.0,0.8139633036868401,-0.8139633036868401,dB,bcc,5.394433 +5,Tetra,allKp,DMol3,Fe,PBE,5.43870203879264,0.000542178179988081,17.0,1.0,0.9740552218065668,0.9740552218065668,dB,bcc,5.491678 +6,Tetra,allKp,DMol3,Fe,PBE,5.43870203879264,0.000542178179988081,19.0,1.0,1.2612575262142591,-1.2612575262142591,dB,bcc,5.370106 +7,Tetra,allKp,DMol3,Fe,PBE,5.43870203879264,0.000542178179988081,21.0,1.0,0.4438014552089366,-0.4438014552089366,dB,bcc,5.4145650000000005 +8,Tetra,allKp,DMol3,Fe,PBE,5.43870203879264,0.000542178179988081,23.0,1.0,0.023793154752915355,-0.023793154752915355,dB,bcc,5.4374080000000005 +9,Tetra,allKp,DMol3,Fe,PBE,5.43870203879264,0.000542178179988081,25.0,1.0,0.07948516349167146,0.07948516349167146,dB,bcc,5.443025 +10,Tetra,allKp,DMol3,Fe,PBE,5.43870203879264,0.000542178179988081,27.0,1.0,0.247008177628033,-0.247008177628033,dB,bcc,5.425268 +11,Tetra,allKp,DMol3,Fe,PBE,5.43870203879264,0.000542178179988081,29.0,1.0,0.3477491257608809,-0.3477491257608809,dB,bcc,5.419789 +12,Tetra,allKp,DMol3,Fe,PBE,5.43870203879264,0.000542178179988081,31.0,1.0,0.05422178281372684,0.05422178281372684,dB,bcc,5.441651 +13,Tetra,allKp,DMol3,Fe,PBE,5.43870203879264,0.000542178179988081,33.0,1.0,0.07683747294027536,0.07683747294027536,dB,bcc,5.442881 +14,Tetra,allKp,DMol3,Fe,PBE,5.43870203879264,0.000542178179988081,35.0,1.0,0.13354360545650673,-0.13354360545650673,dB,bcc,5.431439 +15,Tetra,allKp,DMol3,Fe,PBE,5.43870203879264,0.000542178179988081,37.0,1.0,0.12287929629113455,-0.12287929629113455,dB,bcc,5.432019 +16,Tetra,allKp,DMol3,Fe,PBE,5.43870203879264,0.000542178179988081,39.0,1.0,0.01820358581107007,-0.01820358581107007,dB,bcc,5.437712 +17,Tetra,allKp,DMol3,Fe,PBE,5.43870203879264,0.000542178179988081,41.0,1.0,0.01474545216192816,0.01474545216192816,dB,bcc,5.439504 +18,Tetra,allKp,DMol3,Fe,PBE,5.43870203879264,0.000542178179988081,43.0,1.0,0.050801849184828635,0.050801849184828635,dB,bcc,5.441465 +19,Tetra,allKp,DMol3,Fe,PBE,5.43870203879264,0.000542178179988081,45.0,1.0,0.037822237327357164,-0.037822237327357164,dB,bcc,5.4366449999999995 +20,Tetra,allKp,DMol3,Fe,PBE,5.43870203879264,0.000542178179988081,47.0,1.0,0.018074878631486387,-0.018074878631486387,dB,bcc,5.437719 +21,Tetra,allKp,DMol3,Fe,PBE,5.43870203879264,0.000542178179988081,49.0,1.0,0.004430491055421312,0.004430491055421312,dB,bcc,5.438943 +22,Tetra,allKp,DMol3,Fe,PBE,5.43870203879264,0.000542178179988081,51.0,1.0,0.009469884339436805,-0.009469884339436805,dB,bcc,5.438187 +23,Tetra,allKp,DMol3,Fe,PBE,5.43870203879264,0.000542178179988081,53.0,1.0,0.012724337308865602,-0.012724337308865602,dB,bcc,5.43801 +24,Tetra,allKp,DMol3,Fe,PBE,5.43870203879264,0.000542178179988081,55.0,1.0,0.012724337308865602,-0.012724337308865602,dB,bcc,5.43801 +25,Tetra,allKp,DMol3,Fe,PBE,5.43870203879264,0.000542178179988081,57.0,1.0,0.02721308838181356,-0.02721308838181356,dB,bcc,5.437222 +26,Tetra,allKp,DMol3,Fe,PBE,5.43870203879264,0.000542178179988081,59.0,1.0,0.004430491055421312,0.004430491055421312,dB,bcc,5.438943 +0,Tetra,allKp,DMol3,Fe,PBE,49.367615772473705,1.70386351241699,7.0,1.0,58.08137334336073,58.08137334336073,B,fcc,78.041005 +1,Tetra,allKp,DMol3,Fe,PBE,49.367615772473705,1.70386351241699,9.0,1.0,17.368612274070244,-17.368612274070244,B,fcc,40.793146 +2,Tetra,allKp,DMol3,Fe,PBE,49.367615772473705,1.70386351241699,11.0,1.0,57.182590916642866,-57.182590916642866,B,fcc,21.137934 +3,Tetra,allKp,DMol3,Fe,PBE,49.367615772473705,1.70386351241699,13.0,1.0,4.758200676233689,4.758200676233689,B,fcc,51.716626 +4,Tetra,allKp,DMol3,Fe,PBE,49.367615772473705,1.70386351241699,15.0,1.0,5.2204186635306,5.2204186635306,B,fcc,51.944812 +5,Tetra,allKp,DMol3,Fe,PBE,49.367615772473705,1.70386351241699,17.0,1.0,7.869692938746168,-7.869692938746168,B,fcc,45.482535999999996 +6,Tetra,allKp,DMol3,Fe,PBE,49.367615772473705,1.70386351241699,19.0,1.0,33.199650248477944,-33.199650248477944,B,fcc,32.977740000000004 +7,Tetra,allKp,DMol3,Fe,PBE,49.367615772473705,1.70386351241699,21.0,1.0,33.858649979297425,33.858649979297425,B,fcc,66.082824 +8,Tetra,allKp,DMol3,Fe,PBE,49.367615772473705,1.70386351241699,23.0,1.0,7.426779104284845,-7.426779104284845,B,fcc,45.701192 +9,Tetra,allKp,DMol3,Fe,PBE,49.367615772473705,1.70386351241699,25.0,1.0,3.8127034150253687,-3.8127034150253687,B,fcc,47.485375 +10,Tetra,allKp,DMol3,Fe,PBE,49.367615772473705,1.70386351241699,27.0,1.0,6.676959624028728,-6.676959624028728,B,fcc,46.07136 +11,Tetra,allKp,DMol3,Fe,PBE,49.367615772473705,1.70386351241699,29.0,1.0,6.8716358272363856,-6.8716358272363856,B,fcc,45.975253 +12,Tetra,allKp,DMol3,Fe,PBE,49.367615772473705,1.70386351241699,31.0,1.0,5.924188816313902,-5.924188816313902,B,fcc,46.442985 +13,Tetra,allKp,DMol3,Fe,PBE,49.367615772473705,1.70386351241699,33.0,1.0,6.700102325618067,-6.700102325618067,B,fcc,46.059934999999996 +14,Tetra,allKp,DMol3,Fe,PBE,49.367615772473705,1.70386351241699,35.0,1.0,6.701585079015313,-6.701585079015313,B,fcc,46.059203000000004 +15,Tetra,allKp,DMol3,Fe,PBE,49.367615772473705,1.70386351241699,37.0,1.0,29.270374002000636,-29.270374002000636,B,fcc,34.91753 +16,Tetra,allKp,DMol3,Fe,PBE,49.367615772473705,1.70386351241699,39.0,1.0,6.003374329708293,-6.003374329708293,B,fcc,46.403893 +17,Tetra,allKp,DMol3,Fe,PBE,49.367615772473705,1.70386351241699,41.0,1.0,6.088456421161886,-6.088456421161886,B,fcc,46.36189 +18,Tetra,allKp,DMol3,Fe,PBE,49.367615772473705,1.70386351241699,43.0,1.0,6.260727248240039,-6.260727248240039,B,fcc,46.276844 +19,Tetra,allKp,DMol3,Fe,PBE,49.367615772473705,1.70386351241699,45.0,1.0,5.983446286099009,-5.983446286099009,B,fcc,46.413731 +20,Tetra,allKp,DMol3,Fe,PBE,49.367615772473705,1.70386351241699,47.0,1.0,6.670765279918418,-6.670765279918418,B,fcc,46.074418 +21,Tetra,allKp,DMol3,Fe,PBE,49.367615772473705,1.70386351241699,49.0,1.0,6.630984140617482,-6.630984140617482,B,fcc,46.094057 +22,Tetra,allKp,DMol3,Fe,PBE,49.367615772473705,1.70386351241699,51.0,1.0,4.40076300724466,-4.40076300724466,B,fcc,47.195064 +23,Tetra,allKp,DMol3,Fe,PBE,49.367615772473705,1.70386351241699,53.0,1.0,6.2185558780528405,-6.2185558780528405,B,fcc,46.297663 +24,Tetra,allKp,DMol3,Fe,PBE,49.367615772473705,1.70386351241699,55.0,1.0,10.421044539069722,10.421044539069722,B,fcc,54.512237 +25,Tetra,allKp,DMol3,Fe,PBE,49.367615772473705,1.70386351241699,57.0,1.0,4.248031304851943,-4.248031304851943,B,fcc,47.270464000000004 +26,Tetra,allKp,DMol3,Fe,PBE,49.367615772473705,1.70386351241699,59.0,1.0,5.458308509150604,-5.458308509150604,B,fcc,46.672979 +0,Tetra,allKp,DMol3,Fe,PBE,-5.05671822591478,0.000348710432032918,7.0,1.0,0.05716699954537824,0.05716699954537824,E0,fcc,-5.059609 +1,Tetra,allKp,DMol3,Fe,PBE,-5.05671822591478,0.000348710432032918,9.0,1.0,0.02399235750496356,-0.02399235750496356,E0,fcc,-5.055505 +2,Tetra,allKp,DMol3,Fe,PBE,-5.05671822591478,0.000348710432032918,11.0,1.0,0.14300235037264802,-0.14300235037264802,E0,fcc,-5.049487 +3,Tetra,allKp,DMol3,Fe,PBE,-5.05671822591478,0.000348710432032918,13.0,1.0,0.031399299195328835,0.031399299195328835,E0,fcc,-5.058306 +4,Tetra,allKp,DMol3,Fe,PBE,-5.05671822591478,0.000348710432032918,15.0,1.0,0.04841531217289748,-0.04841531217289748,E0,fcc,-5.05427 +5,Tetra,allKp,DMol3,Fe,PBE,-5.05671822591478,0.000348710432032918,17.0,1.0,0.004572647801369724,-0.004572647801369724,E0,fcc,-5.0564870000000015 +6,Tetra,allKp,DMol3,Fe,PBE,-5.05671822591478,0.000348710432032918,19.0,1.0,0.10313459603212337,-0.10313459603212337,E0,fcc,-5.051503 +7,Tetra,allKp,DMol3,Fe,PBE,-5.05671822591478,0.000348710432032918,21.0,1.0,0.02351774138186605,-0.02351774138186605,E0,fcc,-5.055529 +8,Tetra,allKp,DMol3,Fe,PBE,-5.05671822591478,0.000348710432032918,23.0,1.0,0.00041975672426650465,-0.00041975672426650465,E0,fcc,-5.056697 +9,Tetra,allKp,DMol3,Fe,PBE,-5.05671822591478,0.000348710432032918,25.0,1.0,0.0064621770607000955,0.0064621770607000955,E0,fcc,-5.057045 +10,Tetra,allKp,DMol3,Fe,PBE,-5.05671822591478,0.000348710432032918,27.0,1.0,0.0013402780655680682,0.0013402780655680682,E0,fcc,-5.056786 +11,Tetra,allKp,DMol3,Fe,PBE,-5.05671822591478,0.000348710432032918,29.0,1.0,0.0011820726912139408,0.0011820726912139408,E0,fcc,-5.0567779999999996 +12,Tetra,allKp,DMol3,Fe,PBE,-5.05671822591478,0.000348710432032918,31.0,1.0,0.002922331809249857,0.002922331809249857,E0,fcc,-5.056866 +13,Tetra,allKp,DMol3,Fe,PBE,-5.05671822591478,0.000348710432032918,33.0,1.0,0.0017753428450858293,0.0017753428450858293,E0,fcc,-5.056808 +14,Tetra,allKp,DMol3,Fe,PBE,-5.05671822591478,0.000348710432032918,35.0,1.0,0.0015578104553357313,0.0015578104553357313,E0,fcc,-5.056797 +15,Tetra,allKp,DMol3,Fe,PBE,-5.05671822591478,0.000348710432032918,37.0,1.0,0.09255461162133484,-0.09255461162133484,E0,fcc,-5.052038 +16,Tetra,allKp,DMol3,Fe,PBE,-5.05671822591478,0.000348710432032918,39.0,1.0,0.0027641264348781647,0.0027641264348781647,E0,fcc,-5.056858 +17,Tetra,allKp,DMol3,Fe,PBE,-5.05671822591478,0.000348710432032918,41.0,1.0,0.0023686129989577177,0.0023686129989577177,E0,fcc,-5.056838 +18,Tetra,allKp,DMol3,Fe,PBE,-5.05671822591478,0.000348710432032918,43.0,1.0,0.0023686129989577177,0.0023686129989577177,E0,fcc,-5.056838 +19,Tetra,allKp,DMol3,Fe,PBE,-5.05671822591478,0.000348710432032918,45.0,1.0,0.002605921060506473,0.002605921060506473,E0,fcc,-5.05685 +20,Tetra,allKp,DMol3,Fe,PBE,-5.05671822591478,0.000348710432032918,47.0,1.0,0.0018148941886655789,0.0018148941886655789,E0,fcc,-5.05681 +21,Tetra,allKp,DMol3,Fe,PBE,-5.05671822591478,0.000348710432032918,49.0,1.0,0.001913772547658864,0.001913772547658864,E0,fcc,-5.056815 +22,Tetra,allKp,DMol3,Fe,PBE,-5.05671822591478,0.000348710432032918,51.0,1.0,0.004801020629858807,0.004801020629858807,E0,fcc,-5.056961 +23,Tetra,allKp,DMol3,Fe,PBE,-5.05671822591478,0.000348710432032918,53.0,1.0,0.002427940014353689,0.002427940014353689,E0,fcc,-5.056841 +24,Tetra,allKp,DMol3,Fe,PBE,-5.05671822591478,0.000348710432032918,55.0,1.0,0.0320608315976915,-0.0320608315976915,E0,fcc,-5.055097 +25,Tetra,allKp,DMol3,Fe,PBE,-5.05671822591478,0.000348710432032918,57.0,1.0,0.005137207050383283,0.005137207050383283,E0,fcc,-5.056978 +26,Tetra,allKp,DMol3,Fe,PBE,-5.05671822591478,0.000348710432032918,59.0,1.0,0.003199191214395926,0.003199191214395926,E0,fcc,-5.0568800000000005 +0,Tetra,allKp,DMol3,Fe,PBE,10.9560333237124,0.0172436457583693,7.0,1.0,2.231038519966593,-2.231038519966593,v0,fcc,10.7116 +1,Tetra,allKp,DMol3,Fe,PBE,10.9560333237124,0.0172436457583693,9.0,1.0,1.0840298927400092,1.0840298927400092,v0,fcc,11.0748 +2,Tetra,allKp,DMol3,Fe,PBE,10.9560333237124,0.0172436457583693,11.0,1.0,2.1090359025058416,2.1090359025058416,v0,fcc,11.1871 +3,Tetra,allKp,DMol3,Fe,PBE,10.9560333237124,0.0172436457583693,13.0,1.0,0.05050480907560559,-0.05050480907560559,v0,fcc,10.9505 +4,Tetra,allKp,DMol3,Fe,PBE,10.9560333237124,0.0172436457583693,15.0,1.0,0.5616387053078947,-0.5616387053078947,v0,fcc,10.8945 +5,Tetra,allKp,DMol3,Fe,PBE,10.9560333237124,0.0172436457583693,17.0,1.0,0.1174391854007182,0.1174391854007182,v0,fcc,10.9689 +6,Tetra,allKp,DMol3,Fe,PBE,10.9560333237124,0.0172436457583693,19.0,1.0,0.17037805322478386,0.17037805322478386,v0,fcc,10.9747 +7,Tetra,allKp,DMol3,Fe,PBE,10.9560333237124,0.0172436457583693,21.0,1.0,1.20238155379911,-1.20238155379911,v0,fcc,10.8243 +8,Tetra,allKp,DMol3,Fe,PBE,10.9560333237124,0.0172436457583693,23.0,1.0,0.15759970581897378,0.15759970581897378,v0,fcc,10.9733 +9,Tetra,allKp,DMol3,Fe,PBE,10.9560333237124,0.0172436457583693,25.0,1.0,0.19410926983556245,0.19410926983556245,v0,fcc,10.9773 +10,Tetra,allKp,DMol3,Fe,PBE,10.9560333237124,0.0172436457583693,27.0,1.0,0.11196275079822587,0.11196275079822587,v0,fcc,10.9683 +11,Tetra,allKp,DMol3,Fe,PBE,10.9560333237124,0.0172436457583693,29.0,1.0,0.09553344699076506,0.09553344699076506,v0,fcc,10.9665 +12,Tetra,allKp,DMol3,Fe,PBE,10.9560333237124,0.0172436457583693,31.0,1.0,0.13660670650941711,0.13660670650941711,v0,fcc,10.970999999999998 +13,Tetra,allKp,DMol3,Fe,PBE,10.9560333237124,0.0172436457583693,33.0,1.0,0.09735892519159044,0.09735892519159044,v0,fcc,10.9667 +14,Tetra,allKp,DMol3,Fe,PBE,10.9560333237124,0.0172436457583693,35.0,1.0,0.10192262069367007,0.10192262069367007,v0,fcc,10.9672 +15,Tetra,allKp,DMol3,Fe,PBE,10.9560333237124,0.0172436457583693,37.0,1.0,0.25708826776418386,0.25708826776418386,v0,fcc,10.9842 +16,Tetra,allKp,DMol3,Fe,PBE,10.9560333237124,0.0172436457583693,39.0,1.0,0.1448213584131637,0.1448213584131637,v0,fcc,10.9719 +17,Tetra,allKp,DMol3,Fe,PBE,10.9560333237124,0.0172436457583693,41.0,1.0,0.13660670650941711,0.13660670650941711,v0,fcc,10.970999999999998 +18,Tetra,allKp,DMol3,Fe,PBE,10.9560333237124,0.0172436457583693,43.0,1.0,0.131130271906941,0.131130271906941,v0,fcc,10.9704 +19,Tetra,allKp,DMol3,Fe,PBE,10.9560333237124,0.0172436457583693,45.0,1.0,0.13295575010776636,0.13295575010776636,v0,fcc,10.9706 +20,Tetra,allKp,DMol3,Fe,PBE,10.9560333237124,0.0172436457583693,47.0,1.0,0.09735892519159044,0.09735892519159044,v0,fcc,10.9667 +21,Tetra,allKp,DMol3,Fe,PBE,10.9560333237124,0.0172436457583693,49.0,1.0,0.10374809889449547,0.10374809889449547,v0,fcc,10.9674 +22,Tetra,allKp,DMol3,Fe,PBE,10.9560333237124,0.0172436457583693,51.0,1.0,0.18863283523307006,0.18863283523307006,v0,fcc,10.9767 +23,Tetra,allKp,DMol3,Fe,PBE,10.9560333237124,0.0172436457583693,53.0,1.0,0.13478122830860795,0.13478122830860795,v0,fcc,10.9708 +24,Tetra,allKp,DMol3,Fe,PBE,10.9560333237124,0.0172436457583693,55.0,1.0,0.7295826997842347,-0.7295826997842347,v0,fcc,10.8761 +25,Tetra,allKp,DMol3,Fe,PBE,10.9560333237124,0.0172436457583693,57.0,1.0,0.19502200893597507,0.19502200893597507,v0,fcc,10.9774 +26,Tetra,allKp,DMol3,Fe,PBE,10.9560333237124,0.0172436457583693,59.0,1.0,0.17585448782727622,0.17585448782727622,v0,fcc,10.9753 +0,Tetra,allKp,DMol3,Fe,PBE,18.1610246337022,0.0692042942970365,7.0,1.0,12.781929506279113,12.781929506279113,dB,fcc,20.482354 +1,Tetra,allKp,DMol3,Fe,PBE,18.1610246337022,0.0692042942970365,9.0,1.0,0.9927338205776858,-0.9927338205776858,dB,fcc,17.980733999999995 +2,Tetra,allKp,DMol3,Fe,PBE,18.1610246337022,0.0692042942970365,11.0,1.0,18.39661271147518,18.39661271147518,dB,fcc,21.502038 +3,Tetra,allKp,DMol3,Fe,PBE,18.1610246337022,0.0692042942970365,13.0,1.0,0.7729940162169263,-0.7729940162169263,dB,fcc,18.020641 +4,Tetra,allKp,DMol3,Fe,PBE,18.1610246337022,0.0692042942970365,15.0,1.0,2.5148050592379807,2.5148050592379807,dB,fcc,18.617739 +5,Tetra,allKp,DMol3,Fe,PBE,18.1610246337022,0.0692042942970365,17.0,1.0,3.3326994401769845,3.3326994401769845,dB,fcc,18.766277 +6,Tetra,allKp,DMol3,Fe,PBE,18.1610246337022,0.0692042942970365,19.0,1.0,19.19228918300994,19.19228918300994,dB,fcc,21.646541 +7,Tetra,allKp,DMol3,Fe,PBE,18.1610246337022,0.0692042942970365,21.0,1.0,2.7406803511434354,-2.7406803511434354,dB,fcc,17.663289000000006 +8,Tetra,allKp,DMol3,Fe,PBE,18.1610246337022,0.0692042942970365,23.0,1.0,1.9444297522865719,1.9444297522865719,dB,fcc,18.514153 +9,Tetra,allKp,DMol3,Fe,PBE,18.1610246337022,0.0692042942970365,25.0,1.0,0.3994743422547293,-0.3994743422547293,dB,fcc,18.088476 +10,Tetra,allKp,DMol3,Fe,PBE,18.1610246337022,0.0692042942970365,27.0,1.0,2.1109952441028352,2.1109952441028352,dB,fcc,18.544403 +11,Tetra,allKp,DMol3,Fe,PBE,18.1610246337022,0.0692042942970365,29.0,1.0,2.393440761547976,2.393440761547976,dB,fcc,18.595698000000002 +12,Tetra,allKp,DMol3,Fe,PBE,18.1610246337022,0.0692042942970365,31.0,1.0,1.41293991651555,1.41293991651555,dB,fcc,18.417629 +13,Tetra,allKp,DMol3,Fe,PBE,18.1610246337022,0.0692042942970365,33.0,1.0,2.2353164234161462,2.2353164234161462,dB,fcc,18.566981 +14,Tetra,allKp,DMol3,Fe,PBE,18.1610246337022,0.0692042942970365,35.0,1.0,2.30246021208417,2.30246021208417,dB,fcc,18.579175 +15,Tetra,allKp,DMol3,Fe,PBE,18.1610246337022,0.0692042942970365,37.0,1.0,15.382917113131466,15.382917113131466,dB,fcc,20.954720000000002 +16,Tetra,allKp,DMol3,Fe,PBE,18.1610246337022,0.0692042942970365,39.0,1.0,1.2854030596081485,1.2854030596081485,dB,fcc,18.394467000000002 +17,Tetra,allKp,DMol3,Fe,PBE,18.1610246337022,0.0692042942970365,41.0,1.0,1.4416056999996856,1.4416056999996856,dB,fcc,18.422835 +18,Tetra,allKp,DMol3,Fe,PBE,18.1610246337022,0.0692042942970365,43.0,1.0,1.587373907102231,1.587373907102231,dB,fcc,18.449308 +19,Tetra,allKp,DMol3,Fe,PBE,18.1610246337022,0.0692042942970365,45.0,1.0,1.4275040727421162,1.4275040727421162,dB,fcc,18.420274 +20,Tetra,allKp,DMol3,Fe,PBE,18.1610246337022,0.0692042942970365,47.0,1.0,2.2692021766934243,2.2692021766934243,dB,fcc,18.573135 +21,Tetra,allKp,DMol3,Fe,PBE,18.1610246337022,0.0692042942970365,49.0,1.0,2.186376453457044,2.186376453457044,dB,fcc,18.558093 +22,Tetra,allKp,DMol3,Fe,PBE,18.1610246337022,0.0692042942970365,51.0,1.0,0.029274965534347018,-0.029274965534347018,dB,fcc,18.155707999999997 +23,Tetra,allKp,DMol3,Fe,PBE,18.1610246337022,0.0692042942970365,53.0,1.0,1.5365397708890958,1.5365397708890958,dB,fcc,18.440076 +24,Tetra,allKp,DMol3,Fe,PBE,18.1610246337022,0.0692042942970365,55.0,1.0,2.802173206424728,2.802173206424728,dB,fcc,18.669928 +25,Tetra,allKp,DMol3,Fe,PBE,18.1610246337022,0.0692042942970365,57.0,1.0,0.19160611476527406,-0.19160611476527406,dB,fcc,18.126227 +26,Tetra,allKp,DMol3,Fe,PBE,18.1610246337022,0.0692042942970365,59.0,1.0,0.547206825067448,0.547206825067448,dB,fcc,18.260403 +0,Tetra,allKp,DMol3,Ir,PBE,290.52597002667414,0.0069272569407933604,7.0,1.0,2.0609654871046943,2.0609654871046943,B,bcc,296.51361 +1,Tetra,allKp,DMol3,Ir,PBE,290.52597002667414,0.0069272569407933604,9.0,1.0,0.048421479605747816,0.048421479605747816,B,bcc,290.666647 +2,Tetra,allKp,DMol3,Ir,PBE,290.52597002667414,0.0069272569407933604,11.0,1.0,0.32577568650368194,0.32577568650368194,B,bcc,291.472433 +3,Tetra,allKp,DMol3,Ir,PBE,290.52597002667414,0.0069272569407933604,13.0,1.0,0.20556818836919166,0.20556818836919166,B,bcc,291.123199 +4,Tetra,allKp,DMol3,Ir,PBE,290.52597002667414,0.0069272569407933604,15.0,1.0,0.39194672564713495,-0.39194672564713495,B,bcc,289.38726299999996 +5,Tetra,allKp,DMol3,Ir,PBE,290.52597002667414,0.0069272569407933604,17.0,1.0,0.030048269580214382,-0.030048269580214382,B,bcc,290.438672 +6,Tetra,allKp,DMol3,Ir,PBE,290.52597002667414,0.0069272569407933604,19.0,1.0,0.044979464886410025,-0.044979464886410025,B,bcc,290.3952930000001 +7,Tetra,allKp,DMol3,Ir,PBE,290.52597002667414,0.0069272569407933604,21.0,1.0,0.11042937973657577,-0.11042937973657577,B,bcc,290.205144 +8,Tetra,allKp,DMol3,Ir,PBE,290.52597002667414,0.0069272569407933604,23.0,1.0,0.059615659594884685,0.059615659594884685,B,bcc,290.699169 +9,Tetra,allKp,DMol3,Ir,PBE,290.52597002667414,0.0069272569407933604,25.0,1.0,0.0534595834278087,0.0534595834278087,B,bcc,290.681284 +10,Tetra,allKp,DMol3,Ir,PBE,290.52597002667414,0.0069272569407933604,27.0,1.0,0.04971157196751385,-0.04971157196751385,B,bcc,290.381545 +11,Tetra,allKp,DMol3,Ir,PBE,290.52597002667414,0.0069272569407933604,29.0,1.0,0.05222664717785296,0.05222664717785296,B,bcc,290.677702 +12,Tetra,allKp,DMol3,Ir,PBE,290.52597002667414,0.0069272569407933604,31.0,1.0,0.04594596941319205,0.04594596941319205,B,bcc,290.659455 +13,Tetra,allKp,DMol3,Ir,PBE,290.52597002667414,0.0069272569407933604,33.0,1.0,0.02018925422356368,-0.02018925422356368,B,bcc,290.467315 +14,Tetra,allKp,DMol3,Ir,PBE,290.52597002667414,0.0069272569407933604,35.0,1.0,0.028728231530632656,0.028728231530632656,B,bcc,290.609433 +15,Tetra,allKp,DMol3,Ir,PBE,290.52597002667414,0.0069272569407933604,37.0,1.0,0.04682231103585715,0.04682231103585715,B,bcc,290.662001 +16,Tetra,allKp,DMol3,Ir,PBE,290.52597002667414,0.0069272569407933604,39.0,1.0,0.0019065329427778652,0.0019065329427778652,B,bcc,290.53150899999997 +17,Tetra,allKp,DMol3,Ir,PBE,290.52597002667414,0.0069272569407933604,41.0,1.0,0.00846773640359497,0.00846773640359497,B,bcc,290.550571 +18,Tetra,allKp,DMol3,Ir,PBE,290.52597002667414,0.0069272569407933604,43.0,1.0,0.021594962171570885,0.021594962171570885,B,bcc,290.588709 +19,Tetra,allKp,DMol3,Ir,PBE,290.52597002667414,0.0069272569407933604,45.0,1.0,0.0075242751358250435,0.0075242751358250435,B,bcc,290.54783 +20,Tetra,allKp,DMol3,Ir,PBE,290.52597002667414,0.0069272569407933604,47.0,1.0,0.0067277886806749974,0.0067277886806749974,B,bcc,290.545516 +21,Tetra,allKp,DMol3,Ir,PBE,290.52597002667414,0.0069272569407933604,49.0,1.0,0.0026685990671169624,0.0026685990671169624,B,bcc,290.533723 +22,Tetra,allKp,DMol3,Ir,PBE,290.52597002667414,0.0069272569407933604,51.0,1.0,0.00482365597972967,0.00482365597972967,B,bcc,290.539984 +23,Tetra,allKp,DMol3,Ir,PBE,290.52597002667414,0.0069272569407933604,53.0,1.0,0.006033530608035818,0.006033530608035818,B,bcc,290.543499 +24,Tetra,allKp,DMol3,Ir,PBE,290.52597002667414,0.0069272569407933604,55.0,1.0,0.0005479808479722693,-0.0005479808479722693,B,bcc,290.52437799999996 +25,Tetra,allKp,DMol3,Ir,PBE,290.52597002667414,0.0069272569407933604,57.0,1.0,0.0010573833814502855,0.0010573833814502855,B,bcc,290.529042 +26,Tetra,allKp,DMol3,Ir,PBE,290.52597002667414,0.0069272569407933604,59.0,1.0,0.006550179773644329,0.006550179773644329,B,bcc,290.545 +0,Tetra,allKp,DMol3,Ir,PBE,-6.14251537166759,1.10724049283602e-05,7.0,1.0,1.2228317519377754,1.2228317519377754,E0,bcc,-6.2176279999999995 +1,Tetra,allKp,DMol3,Ir,PBE,-6.14251537166759,1.10724049283602e-05,9.0,1.0,0.15473093826398324,-0.15473093826398324,E0,bcc,-6.133011 +2,Tetra,allKp,DMol3,Ir,PBE,-6.14251537166759,1.10724049283602e-05,11.0,1.0,0.15821903152634856,0.15821903152634856,E0,bcc,-6.152234 +3,Tetra,allKp,DMol3,Ir,PBE,-6.14251537166759,1.10724049283602e-05,13.0,1.0,0.13068959288953436,0.13068959288953436,E0,bcc,-6.150543 +4,Tetra,allKp,DMol3,Ir,PBE,-6.14251537166759,1.10724049283602e-05,15.0,1.0,0.006550600906042764,-0.006550600906042764,E0,bcc,-6.142113 +5,Tetra,allKp,DMol3,Ir,PBE,-6.14251537166759,1.10724049283602e-05,17.0,1.0,0.06688836875135462,0.06688836875135462,E0,bcc,-6.146624 +6,Tetra,allKp,DMol3,Ir,PBE,-6.14251537166759,1.10724049283602e-05,19.0,1.0,0.025048831615565682,0.025048831615565682,E0,bcc,-6.144054 +7,Tetra,allKp,DMol3,Ir,PBE,-6.14251537166759,1.10724049283602e-05,21.0,1.0,0.001589386863560182,0.001589386863560182,E0,bcc,-6.142613 +8,Tetra,allKp,DMol3,Ir,PBE,-6.14251537166759,1.10724049283602e-05,23.0,1.0,0.02762106775077415,0.02762106775077415,E0,bcc,-6.1442120000000005 +9,Tetra,allKp,DMol3,Ir,PBE,-6.14251537166759,1.10724049283602e-05,25.0,1.0,0.011552731893564254,0.011552731893564254,E0,bcc,-6.143225 +10,Tetra,allKp,DMol3,Ir,PBE,-6.14251537166759,1.10724049283602e-05,27.0,1.0,0.0006246898097644164,-0.0006246898097644164,E0,bcc,-6.1424769999999995 +11,Tetra,allKp,DMol3,Ir,PBE,-6.14251537166759,1.10724049283602e-05,29.0,1.0,0.01176437157554579,0.01176437157554579,E0,bcc,-6.1432379999999975 +12,Tetra,allKp,DMol3,Ir,PBE,-6.14251537166759,1.10724049283602e-05,31.0,1.0,0.005952420308072336,0.005952420308072336,E0,bcc,-6.142881 +13,Tetra,allKp,DMol3,Ir,PBE,-6.14251537166759,1.10724049283602e-05,33.0,1.0,0.0007916680621428236,0.0007916680621428236,E0,bcc,-6.142564 +14,Tetra,allKp,DMol3,Ir,PBE,-6.14251537166759,1.10724049283602e-05,35.0,1.0,0.005073301628947525,0.005073301628947525,E0,bcc,-6.142827 +15,Tetra,allKp,DMol3,Ir,PBE,-6.14251537166759,1.10724049283602e-05,37.0,1.0,0.0032336643930193703,0.0032336643930193703,E0,bcc,-6.142714 +16,Tetra,allKp,DMol3,Ir,PBE,-6.14251537166759,1.10724049283602e-05,39.0,1.0,0.0014428670837156865,0.0014428670837156865,E0,bcc,-6.142604 +17,Tetra,allKp,DMol3,Ir,PBE,-6.14251537166759,1.10724049283602e-05,41.0,1.0,0.002517345469295005,0.002517345469295005,E0,bcc,-6.14267 +18,Tetra,allKp,DMol3,Ir,PBE,-6.14251537166759,1.10724049283602e-05,43.0,1.0,0.0015405469369501699,0.0015405469369501699,E0,bcc,-6.1426099999999995 +19,Tetra,allKp,DMol3,Ir,PBE,-6.14251537166759,1.10724049283602e-05,45.0,1.0,0.0013451872304667436,0.0013451872304667436,E0,bcc,-6.1425980000000004 +20,Tetra,allKp,DMol3,Ir,PBE,-6.14251537166759,1.10724049283602e-05,47.0,1.0,0.001670786741253175,0.001670786741253175,E0,bcc,-6.142618 +21,Tetra,allKp,DMol3,Ir,PBE,-6.14251537166759,1.10724049283602e-05,49.0,1.0,0.0007265481599768618,0.0007265481599768618,E0,bcc,-6.14256 +22,Tetra,allKp,DMol3,Ir,PBE,-6.14251537166759,1.10724049283602e-05,51.0,1.0,0.0009870277686117909,0.0009870277686117909,E0,bcc,-6.142576 +23,Tetra,allKp,DMol3,Ir,PBE,-6.14251537166759,1.10724049283602e-05,53.0,1.0,0.001117267572900336,0.001117267572900336,E0,bcc,-6.142583999999999 +24,Tetra,allKp,DMol3,Ir,PBE,-6.14251537166759,1.10724049283602e-05,55.0,1.0,0.0006288683067568378,0.0006288683067568378,E0,bcc,-6.1425540000000005 +25,Tetra,allKp,DMol3,Ir,PBE,-6.14251537166759,1.10724049283602e-05,57.0,1.0,0.0006939882089083403,0.0006939882089083403,E0,bcc,-6.142558 +26,Tetra,allKp,DMol3,Ir,PBE,-6.14251537166759,1.10724049283602e-05,59.0,1.0,0.0008567879642943263,0.0008567879642943263,E0,bcc,-6.142568 +0,Tetra,allKp,DMol3,Ir,PBE,15.279876554413901,6.71227987688529e-05,7.0,1.0,0.502468420739457,-0.502468420739457,v0,bcc,15.2031 +1,Tetra,allKp,DMol3,Ir,PBE,15.279876554413901,6.71227987688529e-05,9.0,1.0,0.06494454029624852,0.06494454029624852,v0,bcc,15.2898 +2,Tetra,allKp,DMol3,Ir,PBE,15.279876554413901,6.71227987688529e-05,11.0,1.0,0.03715052535722885,-0.03715052535722885,v0,bcc,15.2742 +3,Tetra,allKp,DMol3,Ir,PBE,15.279876554413901,6.71227987688529e-05,13.0,1.0,0.053511914083756905,-0.053511914083756905,v0,bcc,15.2717 +4,Tetra,allKp,DMol3,Ir,PBE,15.279876554413901,6.71227987688529e-05,15.0,1.0,0.029603940646967003,0.029603940646967003,v0,bcc,15.2844 +5,Tetra,allKp,DMol3,Ir,PBE,15.279876554413901,6.71227987688529e-05,17.0,1.0,0.0037732923551367374,-0.0037732923551367374,v0,bcc,15.2793 +6,Tetra,allKp,DMol3,Ir,PBE,15.279876554413901,6.71227987688529e-05,19.0,1.0,0.014244581140108181,-0.014244581140108181,v0,bcc,15.2777 +7,Tetra,allKp,DMol3,Ir,PBE,15.279876554413901,6.71227987688529e-05,21.0,1.0,0.020441562960114082,0.020441562960114082,v0,bcc,15.283 +8,Tetra,allKp,DMol3,Ir,PBE,15.279876554413901,6.71227987688529e-05,23.0,1.0,0.002464381257006589,-0.002464381257006589,v0,bcc,15.2795 +9,Tetra,allKp,DMol3,Ir,PBE,15.279876554413901,6.71227987688529e-05,25.0,1.0,0.009663392296681722,-0.009663392296681722,v0,bcc,15.2784 +10,Tetra,allKp,DMol3,Ir,PBE,15.279876554413901,6.71227987688529e-05,27.0,1.0,0.013897007469509837,0.013897007469509837,v0,bcc,15.282 +11,Tetra,allKp,DMol3,Ir,PBE,15.279876554413901,6.71227987688529e-05,29.0,1.0,0.002464381257006589,-0.002464381257006589,v0,bcc,15.2795 +12,Tetra,allKp,DMol3,Ir,PBE,15.279876554413901,6.71227987688529e-05,31.0,1.0,0.006391114551373787,-0.006391114551373787,v0,bcc,15.2789 +13,Tetra,allKp,DMol3,Ir,PBE,15.279876554413901,6.71227987688529e-05,33.0,1.0,0.004080174233597657,0.004080174233597657,v0,bcc,15.2805 +14,Tetra,allKp,DMol3,Ir,PBE,15.279876554413901,6.71227987688529e-05,35.0,1.0,0.00015344093923045876,0.00015344093923045876,v0,bcc,15.2799 +15,Tetra,allKp,DMol3,Ir,PBE,15.279876554413901,6.71227987688529e-05,37.0,1.0,0.003118836806065851,-0.003118836806065851,v0,bcc,15.2794 +16,Tetra,allKp,DMol3,Ir,PBE,15.279876554413901,6.71227987688529e-05,39.0,1.0,0.0021168075864198698,0.0021168075864198698,v0,bcc,15.2802 +17,Tetra,allKp,DMol3,Ir,PBE,15.279876554413901,6.71227987688529e-05,41.0,1.0,0.0011554701588880653,-0.0011554701588880653,v0,bcc,15.2797 +18,Tetra,allKp,DMol3,Ir,PBE,15.279876554413901,6.71227987688529e-05,43.0,1.0,0.0011554701588880653,-0.0011554701588880653,v0,bcc,15.2797 +19,Tetra,allKp,DMol3,Ir,PBE,15.279876554413901,6.71227987688529e-05,45.0,1.0,0.0008078964882897207,0.0008078964882897207,v0,bcc,15.28 +20,Tetra,allKp,DMol3,Ir,PBE,15.279876554413901,6.71227987688529e-05,47.0,1.0,0.0011554701588880653,-0.0011554701588880653,v0,bcc,15.2797 +21,Tetra,allKp,DMol3,Ir,PBE,15.279876554413901,6.71227987688529e-05,49.0,1.0,0.0011554701588880653,-0.0011554701588880653,v0,bcc,15.2797 +22,Tetra,allKp,DMol3,Ir,PBE,15.279876554413901,6.71227987688529e-05,51.0,1.0,0.0014623520373489827,0.0014623520373489827,v0,bcc,15.2801 +23,Tetra,allKp,DMol3,Ir,PBE,15.279876554413901,6.71227987688529e-05,53.0,1.0,0.0005010146098288033,-0.0005010146098288033,v0,bcc,15.2798 +24,Tetra,allKp,DMol3,Ir,PBE,15.279876554413901,6.71227987688529e-05,55.0,1.0,0.0005010146098288033,-0.0005010146098288033,v0,bcc,15.2798 +25,Tetra,allKp,DMol3,Ir,PBE,15.279876554413901,6.71227987688529e-05,57.0,1.0,0.0008078964882897207,0.0008078964882897207,v0,bcc,15.28 +26,Tetra,allKp,DMol3,Ir,PBE,15.279876554413901,6.71227987688529e-05,59.0,1.0,0.0005010146098288033,-0.0005010146098288033,v0,bcc,15.2798 +0,Tetra,allKp,DMol3,Ir,PBE,5.140250753747701,0.000527735421941735,7.0,1.0,0.08145996086370896,0.08145996086370896,dB,bcc,5.144438 +1,Tetra,allKp,DMol3,Ir,PBE,5.140250753747701,0.000527735421941735,9.0,1.0,0.5124799355069231,-0.5124799355069231,dB,bcc,5.113908 +2,Tetra,allKp,DMol3,Ir,PBE,5.140250753747701,0.000527735421941735,11.0,1.0,0.3833811751952211,-0.3833811751952211,dB,bcc,5.1205440000000015 +3,Tetra,allKp,DMol3,Ir,PBE,5.140250753747701,0.000527735421941735,13.0,1.0,0.6593889651703437,0.6593889651703437,dB,bcc,5.174144999999998 +4,Tetra,allKp,DMol3,Ir,PBE,5.140250753747701,0.000527735421941735,15.0,1.0,0.27450501791204324,0.27450501791204324,dB,bcc,5.154361 +5,Tetra,allKp,DMol3,Ir,PBE,5.140250753747701,0.000527735421941735,17.0,1.0,0.01332140746637968,-0.01332140746637968,dB,bcc,5.139566 +6,Tetra,allKp,DMol3,Ir,PBE,5.140250753747701,0.000527735421941735,19.0,1.0,0.07505949489885874,0.07505949489885874,dB,bcc,5.144108999999999 +7,Tetra,allKp,DMol3,Ir,PBE,5.140250753747701,0.000527735421941735,21.0,1.0,0.06777400392696517,-0.06777400392696517,dB,bcc,5.136767 +8,Tetra,allKp,DMol3,Ir,PBE,5.140250753747701,0.000527735421941735,23.0,1.0,0.15457910768080865,-0.15457910768080865,dB,bcc,5.1323050000000014 +9,Tetra,allKp,DMol3,Ir,PBE,5.140250753747701,0.000527735421941735,25.0,1.0,0.06684019734242268,-0.06684019734242268,dB,bcc,5.136815 +10,Tetra,allKp,DMol3,Ir,PBE,5.140250753747701,0.000527735421941735,27.0,1.0,0.2469286880303657,-0.2469286880303657,dB,bcc,5.1275580000000005 +11,Tetra,allKp,DMol3,Ir,PBE,5.140250753747701,0.000527735421941735,29.0,1.0,0.06662620000013852,-0.06662620000013852,dB,bcc,5.136826 +12,Tetra,allKp,DMol3,Ir,PBE,5.140250753747701,0.000527735421941735,31.0,1.0,0.01748462848910075,-0.01748462848910075,dB,bcc,5.139352 +13,Tetra,allKp,DMol3,Ir,PBE,5.140250753747701,0.000527735421941735,33.0,1.0,0.053280547562855975,-0.053280547562855975,dB,bcc,5.137512 +14,Tetra,allKp,DMol3,Ir,PBE,5.140250753747701,0.000527735421941735,35.0,1.0,0.06843545025766479,-0.06843545025766479,dB,bcc,5.136733 +15,Tetra,allKp,DMol3,Ir,PBE,5.140250753747701,0.000527735421941735,37.0,1.0,0.06473913252722363,-0.06473913252722363,dB,bcc,5.136923 +16,Tetra,allKp,DMol3,Ir,PBE,5.140250753747701,0.000527735421941735,39.0,1.0,0.043125400956092234,-0.043125400956092234,dB,bcc,5.138033999999998 +17,Tetra,allKp,DMol3,Ir,PBE,5.140250753747701,0.000527735421941735,41.0,1.0,0.004625333647927978,-0.004625333647927978,dB,bcc,5.140013 +18,Tetra,allKp,DMol3,Ir,PBE,5.140250753747701,0.000527735421941735,43.0,1.0,0.03507131916445843,-0.03507131916445843,dB,bcc,5.138448 +19,Tetra,allKp,DMol3,Ir,PBE,5.140250753747701,0.000527735421941735,45.0,1.0,0.01911879001201991,-0.01911879001201991,dB,bcc,5.139268 +20,Tetra,allKp,DMol3,Ir,PBE,5.140250753747701,0.000527735421941735,47.0,1.0,0.0015805892784506786,0.0015805892784506786,dB,bcc,5.140332 +21,Tetra,allKp,DMol3,Ir,PBE,5.140250753747701,0.000527735421941735,49.0,1.0,0.028622071622212725,0.028622071622212725,dB,bcc,5.141722 +22,Tetra,allKp,DMol3,Ir,PBE,5.140250753747701,0.000527735421941735,51.0,1.0,0.05361127072820578,-0.05361127072820578,dB,bcc,5.1374949999999995 +23,Tetra,allKp,DMol3,Ir,PBE,5.140250753747701,0.000527735421941735,53.0,1.0,0.011142525435809285,-0.011142525435809285,dB,bcc,5.139678 +24,Tetra,allKp,DMol3,Ir,PBE,5.140250753747701,0.000527735421941735,55.0,1.0,0.015723868173328368,0.015723868173328368,dB,bcc,5.141058999999999 +25,Tetra,allKp,DMol3,Ir,PBE,5.140250753747701,0.000527735421941735,57.0,1.0,0.027036691676706345,-0.027036691676706345,dB,bcc,5.138861 +26,Tetra,allKp,DMol3,Ir,PBE,5.140250753747701,0.000527735421941735,59.0,1.0,0.004897693901736318,-0.004897693901736318,dB,bcc,5.1399989999999995 +0,Tetra,allKp,DMol3,Ir,PBE,332.841965231537,0.00949125195451638,7.0,1.0,0.7140515559339746,-0.7140515559339746,B,fcc,330.465302 +1,Tetra,allKp,DMol3,Ir,PBE,332.841965231537,0.00949125195451638,9.0,1.0,0.01563331459745352,-0.01563331459745352,B,fcc,332.789931 +2,Tetra,allKp,DMol3,Ir,PBE,332.841965231537,0.00949125195451638,11.0,1.0,0.1796571027697936,-0.1796571027697936,B,fcc,332.243991 +3,Tetra,allKp,DMol3,Ir,PBE,332.841965231537,0.00949125195451638,13.0,1.0,0.05417669263476044,0.05417669263476044,B,fcc,333.022288 +4,Tetra,allKp,DMol3,Ir,PBE,332.841965231537,0.00949125195451638,15.0,1.0,0.08672577337481759,0.08672577337481759,B,fcc,333.130625 +5,Tetra,allKp,DMol3,Ir,PBE,332.841965231537,0.00949125195451638,17.0,1.0,0.02111655854875811,0.02111655854875811,B,fcc,332.91225 +6,Tetra,allKp,DMol3,Ir,PBE,332.841965231537,0.00949125195451638,19.0,1.0,0.03865414970961817,-0.03865414970961817,B,fcc,332.713308 +7,Tetra,allKp,DMol3,Ir,PBE,332.841965231537,0.00949125195451638,21.0,1.0,0.02050018887779257,-0.02050018887779257,B,fcc,332.773732 +8,Tetra,allKp,DMol3,Ir,PBE,332.841965231537,0.00949125195451638,23.0,1.0,0.07053821121975258,0.07053821121975258,B,fcc,333.076746 +9,Tetra,allKp,DMol3,Ir,PBE,332.841965231537,0.00949125195451638,25.0,1.0,0.013844778108121214,-0.013844778108121214,B,fcc,332.795884 +10,Tetra,allKp,DMol3,Ir,PBE,332.841965231537,0.00949125195451638,27.0,1.0,7.774514337575073e-05,7.774514337575073e-05,B,fcc,332.8422240000001 +11,Tetra,allKp,DMol3,Ir,PBE,332.841965231537,0.00949125195451638,29.0,1.0,0.007514607854692717,0.007514607854692717,B,fcc,332.866977 +12,Tetra,allKp,DMol3,Ir,PBE,332.841965231537,0.00949125195451638,31.0,1.0,0.0180690050592314,-0.0180690050592314,B,fcc,332.78182400000014 +13,Tetra,allKp,DMol3,Ir,PBE,332.841965231537,0.00949125195451638,33.0,1.0,0.002553995394530892,0.002553995394530892,B,fcc,332.8504660000001 +14,Tetra,allKp,DMol3,Ir,PBE,332.841965231537,0.00949125195451638,35.0,1.0,0.012976058602747371,0.012976058602747371,B,fcc,332.885155 +15,Tetra,allKp,DMol3,Ir,PBE,332.841965231537,0.00949125195451638,37.0,1.0,0.0057862990694810285,-0.0057862990694810285,B,fcc,332.822706 +16,Tetra,allKp,DMol3,Ir,PBE,332.841965231537,0.00949125195451638,39.0,1.0,0.0008213412816287678,0.0008213412816287678,B,fcc,332.84469900000005 +17,Tetra,allKp,DMol3,Ir,PBE,332.841965231537,0.00949125195451638,41.0,1.0,0.009155626887904564,0.009155626887904564,B,fcc,332.872439 +18,Tetra,allKp,DMol3,Ir,PBE,332.841965231537,0.00949125195451638,43.0,1.0,0.0006547346082088957,-0.0006547346082088957,B,fcc,332.839786 +19,Tetra,allKp,DMol3,Ir,PBE,332.841965231537,0.00949125195451638,45.0,1.0,0.010289798775572848,0.010289798775572848,B,fcc,332.876214 +20,Tetra,allKp,DMol3,Ir,PBE,332.841965231537,0.00949125195451638,47.0,1.0,0.0009179225747250255,-0.0009179225747250255,B,fcc,332.83891 +21,Tetra,allKp,DMol3,Ir,PBE,332.841965231537,0.00949125195451638,49.0,1.0,0.0042870890775710616,-0.0042870890775710616,B,fcc,332.827696 +22,Tetra,allKp,DMol3,Ir,PBE,332.841965231537,0.00949125195451638,51.0,1.0,0.00941280599676996,0.00941280599676996,B,fcc,332.8732950000001 +23,Tetra,allKp,DMol3,Ir,PBE,332.841965231537,0.00949125195451638,53.0,1.0,0.009267530768104972,-0.009267530768104972,B,fcc,332.811119 +24,Tetra,allKp,DMol3,Ir,PBE,332.841965231537,0.00949125195451638,55.0,1.0,0.007120727233594309,0.007120727233594309,B,fcc,332.8656660000001 +25,Tetra,allKp,DMol3,Ir,PBE,332.841965231537,0.00949125195451638,57.0,1.0,0.004252999904356653,0.004252999904356653,B,fcc,332.856121 +26,Tetra,allKp,DMol3,Ir,PBE,332.841965231537,0.00949125195451638,59.0,1.0,0.002473014943082251,-0.002473014943082251,B,fcc,332.833734 +0,Tetra,allKp,DMol3,Ir,PBE,-6.78805422182702,1.70419287135571e-05,7.0,1.0,0.4074772721178333,0.4074772721178333,E0,fcc,-6.815714 +1,Tetra,allKp,DMol3,Ir,PBE,-6.78805422182702,1.70419287135571e-05,9.0,1.0,0.10034129964841967,-0.10034129964841967,E0,fcc,-6.781242999999999 +2,Tetra,allKp,DMol3,Ir,PBE,-6.78805422182702,1.70419287135571e-05,11.0,1.0,0.2284339712131317,-0.2284339712131317,E0,fcc,-6.772548 +3,Tetra,allKp,DMol3,Ir,PBE,-6.78805422182702,1.70419287135571e-05,13.0,1.0,0.014389663680633031,0.014389663680633031,E0,fcc,-6.789031 +4,Tetra,allKp,DMol3,Ir,PBE,-6.78805422182702,1.70419287135571e-05,15.0,1.0,0.0055948016997092115,0.0055948016997092115,E0,fcc,-6.788434 +5,Tetra,allKp,DMol3,Ir,PBE,-6.78805422182702,1.70419287135571e-05,17.0,1.0,0.010683795434161331,-0.010683795434161331,E0,fcc,-6.787329 +6,Tetra,allKp,DMol3,Ir,PBE,-6.78805422182702,1.70419287135571e-05,19.0,1.0,0.02021524552067541,-0.02021524552067541,E0,fcc,-6.786682000000001 +7,Tetra,allKp,DMol3,Ir,PBE,-6.78805422182702,1.70419287135571e-05,21.0,1.0,0.007973151205509099,-0.007973151205509099,E0,fcc,-6.7875130000000015 +8,Tetra,allKp,DMol3,Ir,PBE,-6.78805422182702,1.70419287135571e-05,23.0,1.0,0.013505757953927337,0.013505757953927337,E0,fcc,-6.788971000000001 +9,Tetra,allKp,DMol3,Ir,PBE,-6.78805422182702,1.70419287135571e-05,25.0,1.0,0.006382120897402211,-0.006382120897402211,E0,fcc,-6.7876210000000015 +10,Tetra,allKp,DMol3,Ir,PBE,-6.78805422182702,1.70419287135571e-05,27.0,1.0,0.005159384642123166,-0.005159384642123166,E0,fcc,-6.787704 +11,Tetra,allKp,DMol3,Ir,PBE,-6.78805422182702,1.70419287135571e-05,29.0,1.0,0.002118105841264567,0.002118105841264567,E0,fcc,-6.7881979999999995 +12,Tetra,allKp,DMol3,Ir,PBE,-6.78805422182702,1.70419287135571e-05,31.0,1.0,0.00041575724201774097,-0.00041575724201774097,E0,fcc,-6.7880259999999994 +13,Tetra,allKp,DMol3,Ir,PBE,-6.78805422182702,1.70419287135571e-05,33.0,1.0,0.0015059076382955125,-0.0015059076382955125,E0,fcc,-6.7879520000000015 +14,Tetra,allKp,DMol3,Ir,PBE,-6.78805422182702,1.70419287135571e-05,35.0,1.0,0.0009395648722756645,0.0009395648722756645,E0,fcc,-6.788117999999999 +15,Tetra,allKp,DMol3,Ir,PBE,-6.78805422182702,1.70419287135571e-05,37.0,1.0,0.0004599525283602221,-0.0004599525283602221,E0,fcc,-6.788023 +16,Tetra,allKp,DMol3,Ir,PBE,-6.78805422182702,1.70419287135571e-05,39.0,1.0,0.0009608324401762533,-0.0009608324401762533,E0,fcc,-6.787989 +17,Tetra,allKp,DMol3,Ir,PBE,-6.78805422182702,1.70419287135571e-05,41.0,1.0,0.00046814848470103836,0.00046814848470103836,E0,fcc,-6.788086 +18,Tetra,allKp,DMol3,Ir,PBE,-6.78805422182702,1.70419287135571e-05,43.0,1.0,0.00012112199977378635,-0.00012112199977378635,E0,fcc,-6.7880460000000005 +19,Tetra,allKp,DMol3,Ir,PBE,-6.78805422182702,1.70419287135571e-05,45.0,1.0,0.000674393154273115,0.000674393154273115,E0,fcc,-6.7881 +20,Tetra,allKp,DMol3,Ir,PBE,-6.78805422182702,1.70419287135571e-05,47.0,1.0,0.0008724418675043755,-0.0008724418675043755,E0,fcc,-6.787995 +21,Tetra,allKp,DMol3,Ir,PBE,-6.78805422182702,1.70419287135571e-05,49.0,1.0,0.00026843962090230584,-0.00026843962090230584,E0,fcc,-6.788036 +22,Tetra,allKp,DMol3,Ir,PBE,-6.78805422182702,1.70419287135571e-05,51.0,1.0,0.0009101013480735123,0.0009101013480735123,E0,fcc,-6.7881160000000005 +23,Tetra,allKp,DMol3,Ir,PBE,-6.78805422182702,1.70419287135571e-05,53.0,1.0,0.0007398560085031008,-0.0007398560085031008,E0,fcc,-6.788003999999999 +24,Tetra,allKp,DMol3,Ir,PBE,-6.78805422182702,1.70419287135571e-05,55.0,1.0,7.039090767104543e-05,7.039090767104543e-05,E0,fcc,-6.788059 +25,Tetra,allKp,DMol3,Ir,PBE,-6.78805422182702,1.70419287135571e-05,57.0,1.0,0.0003208308635594344,0.0003208308635594344,E0,fcc,-6.7880759999999984 +26,Tetra,allKp,DMol3,Ir,PBE,-6.78805422182702,1.70419287135571e-05,59.0,1.0,0.00031263490723170263,-0.00031263490723170263,E0,fcc,-6.788033 +0,Tetra,allKp,DMol3,Ir,PBE,14.6758343341893,4.25435712537469e-05,7.0,1.0,0.09154051404084973,-0.09154051404084973,v0,fcc,14.6624 +1,Tetra,allKp,DMol3,Ir,PBE,14.6758343341893,4.25435712537469e-05,9.0,1.0,0.0324728782172034,0.0324728782172034,v0,fcc,14.6806 +2,Tetra,allKp,DMol3,Ir,PBE,14.6758343341893,4.25435712537469e-05,11.0,1.0,0.10129349699776748,0.10129349699776748,v0,fcc,14.6907 +3,Tetra,allKp,DMol3,Ir,PBE,14.6758343341893,4.25435712537469e-05,13.0,1.0,0.003173010815571475,0.003173010815571475,v0,fcc,14.6763 +4,Tetra,allKp,DMol3,Ir,PBE,14.6758343341893,4.25435712537469e-05,15.0,1.0,0.0172687571390532,-0.0172687571390532,v0,fcc,14.6733 +5,Tetra,allKp,DMol3,Ir,PBE,14.6758343341893,4.25435712537469e-05,17.0,1.0,0.015224580343583469,-0.015224580343583469,v0,fcc,14.6736 +6,Tetra,allKp,DMol3,Ir,PBE,14.6758343341893,4.25435712537469e-05,19.0,1.0,0.01748224838381117,0.01748224838381117,v0,fcc,14.6784 +7,Tetra,allKp,DMol3,Ir,PBE,14.6758343341893,4.25435712537469e-05,21.0,1.0,0.0052171876110412045,0.0052171876110412045,v0,fcc,14.6766 +8,Tetra,allKp,DMol3,Ir,PBE,14.6758343341893,4.25435712537469e-05,23.0,1.0,0.008410657692045945,-0.008410657692045945,v0,fcc,14.6746 +9,Tetra,allKp,DMol3,Ir,PBE,14.6758343341893,4.25435712537469e-05,25.0,1.0,0.0004474417549613072,0.0004474417549613072,v0,fcc,14.6759 +10,Tetra,allKp,DMol3,Ir,PBE,14.6758343341893,4.25435712537469e-05,27.0,1.0,0.0004474417549613072,0.0004474417549613072,v0,fcc,14.6759 +11,Tetra,allKp,DMol3,Ir,PBE,14.6758343341893,4.25435712537469e-05,29.0,1.0,0.00023395051019123466,-0.00023395051019123466,v0,fcc,14.6758 +12,Tetra,allKp,DMol3,Ir,PBE,14.6758343341893,4.25435712537469e-05,31.0,1.0,0.0004474417549613072,0.0004474417549613072,v0,fcc,14.6759 +13,Tetra,allKp,DMol3,Ir,PBE,14.6758343341893,4.25435712537469e-05,33.0,1.0,0.0011288340201017454,0.0011288340201017454,v0,fcc,14.675999999999998 +14,Tetra,allKp,DMol3,Ir,PBE,14.6758343341893,4.25435712537469e-05,35.0,1.0,0.00023395051019123466,-0.00023395051019123466,v0,fcc,14.6758 +15,Tetra,allKp,DMol3,Ir,PBE,14.6758343341893,4.25435712537469e-05,37.0,1.0,0.0015967350405084225,-0.0015967350405084225,v0,fcc,14.6756 +16,Tetra,allKp,DMol3,Ir,PBE,14.6758343341893,4.25435712537469e-05,39.0,1.0,0.0009153427753437768,-0.0009153427753437768,v0,fcc,14.6757 +17,Tetra,allKp,DMol3,Ir,PBE,14.6758343341893,4.25435712537469e-05,41.0,1.0,0.001810226285266391,0.001810226285266391,v0,fcc,14.6761 +18,Tetra,allKp,DMol3,Ir,PBE,14.6758343341893,4.25435712537469e-05,43.0,1.0,0.00023395051019123466,-0.00023395051019123466,v0,fcc,14.6758 +19,Tetra,allKp,DMol3,Ir,PBE,14.6758343341893,4.25435712537469e-05,45.0,1.0,0.0009153427753437768,-0.0009153427753437768,v0,fcc,14.6757 +20,Tetra,allKp,DMol3,Ir,PBE,14.6758343341893,4.25435712537469e-05,47.0,1.0,0.001810226285266391,0.001810226285266391,v0,fcc,14.6761 +21,Tetra,allKp,DMol3,Ir,PBE,14.6758343341893,4.25435712537469e-05,49.0,1.0,0.0009153427753437768,-0.0009153427753437768,v0,fcc,14.6757 +22,Tetra,allKp,DMol3,Ir,PBE,14.6758343341893,4.25435712537469e-05,51.0,1.0,0.00023395051019123466,-0.00023395051019123466,v0,fcc,14.6758 +23,Tetra,allKp,DMol3,Ir,PBE,14.6758343341893,4.25435712537469e-05,53.0,1.0,0.0004474417549613072,0.0004474417549613072,v0,fcc,14.6759 +24,Tetra,allKp,DMol3,Ir,PBE,14.6758343341893,4.25435712537469e-05,55.0,1.0,0.00023395051019123466,-0.00023395051019123466,v0,fcc,14.6758 +25,Tetra,allKp,DMol3,Ir,PBE,14.6758343341893,4.25435712537469e-05,57.0,1.0,0.0004474417549613072,0.0004474417549613072,v0,fcc,14.6759 +26,Tetra,allKp,DMol3,Ir,PBE,14.6758343341893,4.25435712537469e-05,59.0,1.0,0.00023395051019123466,-0.00023395051019123466,v0,fcc,14.6758 +0,Tetra,allKp,DMol3,Ir,PBE,5.177797220116889,0.00036643418695245,7.0,1.0,0.7381088570758784,0.7381088570758784,dB,fcc,5.2160150000000005 +1,Tetra,allKp,DMol3,Ir,PBE,5.177797220116889,0.00036643418695245,9.0,1.0,0.6041994073337471,-0.6041994073337471,dB,fcc,5.146513 +2,Tetra,allKp,DMol3,Ir,PBE,5.177797220116889,0.00036643418695245,11.0,1.0,0.3062155477099082,-0.3062155477099082,dB,fcc,5.161942 +3,Tetra,allKp,DMol3,Ir,PBE,5.177797220116889,0.00036643418695245,13.0,1.0,0.02742904089352344,-0.02742904089352344,dB,fcc,5.176377 +4,Tetra,allKp,DMol3,Ir,PBE,5.177797220116889,0.00036643418695245,15.0,1.0,0.03885397201911095,0.03885397201911095,dB,fcc,5.179809 +5,Tetra,allKp,DMol3,Ir,PBE,5.177797220116889,0.00036643418695245,17.0,1.0,0.034238109523162134,0.034238109523162134,dB,fcc,5.17957 +6,Tetra,allKp,DMol3,Ir,PBE,5.177797220116889,0.00036643418695245,19.0,1.0,0.10201674365243188,-0.10201674365243188,dB,fcc,5.172515 +7,Tetra,allKp,DMol3,Ir,PBE,5.177797220116889,0.00036643418695245,21.0,1.0,0.016787449950952774,-0.016787449950952774,dB,fcc,5.176928 +8,Tetra,allKp,DMol3,Ir,PBE,5.177797220116889,0.00036643418695245,23.0,1.0,0.010869098560367763,0.010869098560367763,dB,fcc,5.17836 +9,Tetra,allKp,DMol3,Ir,PBE,5.177797220116889,0.00036643418695245,25.0,1.0,0.10248026122524367,-0.10248026122524367,dB,fcc,5.172491 +10,Tetra,allKp,DMol3,Ir,PBE,5.177797220116889,0.00036643418695245,27.0,1.0,0.010598713309572324,0.010598713309572324,dB,fcc,5.178346 +11,Tetra,allKp,DMol3,Ir,PBE,5.177797220116889,0.00036643418695245,29.0,1.0,0.0056931523306075595,0.0056931523306075595,dB,fcc,5.1780919999999995 +12,Tetra,allKp,DMol3,Ir,PBE,5.177797220116889,0.00036643418695245,31.0,1.0,0.06342040337834147,0.06342040337834147,dB,fcc,5.181081 +13,Tetra,allKp,DMol3,Ir,PBE,5.177797220116889,0.00036643418695245,33.0,1.0,0.013774585727659008,-0.013774585727659008,dB,fcc,5.177084 +14,Tetra,allKp,DMol3,Ir,PBE,5.177797220116889,0.00036643418695245,35.0,1.0,0.011051419987364034,-0.011051419987364034,dB,fcc,5.177225 +15,Tetra,allKp,DMol3,Ir,PBE,5.177797220116889,0.00036643418695245,37.0,1.0,0.07186028585002184,0.07186028585002184,dB,fcc,5.181518 +16,Tetra,allKp,DMol3,Ir,PBE,5.177797220116889,0.00036643418695245,39.0,1.0,0.024639433119469444,0.024639433119469444,dB,fcc,5.179073000000002 +17,Tetra,allKp,DMol3,Ir,PBE,5.177797220116889,0.00036643418695245,41.0,1.0,0.005778907596587078,-0.005778907596587078,dB,fcc,5.177498 +18,Tetra,allKp,DMol3,Ir,PBE,5.177797220116889,0.00036643418695245,43.0,1.0,0.018845463459253496,0.018845463459253496,dB,fcc,5.1787730000000005 +19,Tetra,allKp,DMol3,Ir,PBE,5.177797220116889,0.00036643418695245,45.0,1.0,0.004311101949338318,-0.004311101949338318,dB,fcc,5.177574 +20,Tetra,allKp,DMol3,Ir,PBE,5.177797220116889,0.00036643418695245,47.0,1.0,0.0359268630617967,-0.0359268630617967,dB,fcc,5.175937 +21,Tetra,allKp,DMol3,Ir,PBE,5.177797220116889,0.00036643418695245,49.0,1.0,0.03294412296572636,0.03294412296572636,dB,fcc,5.1795029999999995 +22,Tetra,allKp,DMol3,Ir,PBE,5.177797220116889,0.00036643418695245,51.0,1.0,0.0005643349024030196,-0.0005643349024030196,dB,fcc,5.177768 +23,Tetra,allKp,DMol3,Ir,PBE,5.177797220116889,0.00036643418695245,53.0,1.0,0.0033647535714942424,-0.0033647535714942424,dB,fcc,5.1776230000000005 +24,Tetra,allKp,DMol3,Ir,PBE,5.177797220116889,0.00036643418695245,55.0,1.0,0.0066974404050445325,0.0066974404050445325,dB,fcc,5.1781440000000005 +25,Tetra,allKp,DMol3,Ir,PBE,5.177797220116889,0.00036643418695245,57.0,1.0,0.012113647758428207,-0.012113647758428207,dB,fcc,5.177169999999999 +26,Tetra,allKp,DMol3,Ir,PBE,5.177797220116889,0.00036643418695245,59.0,1.0,0.010386267755352629,0.010386267755352629,dB,fcc,5.178335 +0,Tetra,allKp,DMol3,Mn,PBE,249.806649795798,0.0206521710989052,7.0,1.0,1.446764046814738,-1.446764046814738,B,bcc,246.19253700000002 +1,Tetra,allKp,DMol3,Mn,PBE,249.806649795798,0.0206521710989052,9.0,1.0,0.4301079275032509,0.4301079275032509,B,bcc,250.88108799999998 +2,Tetra,allKp,DMol3,Mn,PBE,249.806649795798,0.0206521710989052,11.0,1.0,0.2764823133277626,0.2764823133277626,B,bcc,250.497321 +3,Tetra,allKp,DMol3,Mn,PBE,249.806649795798,0.0206521710989052,13.0,1.0,0.3479214010149243,-0.3479214010149243,B,bcc,248.93751899999998 +4,Tetra,allKp,DMol3,Mn,PBE,249.806649795798,0.0206521710989052,15.0,1.0,0.4075424753641287,0.4075424753641287,B,bcc,250.82471800000002 +5,Tetra,allKp,DMol3,Mn,PBE,249.806649795798,0.0206521710989052,17.0,1.0,0.26967808757239625,-0.26967808757239625,B,bcc,249.13297599999999 +6,Tetra,allKp,DMol3,Mn,PBE,249.806649795798,0.0206521710989052,19.0,1.0,0.00950102978500206,0.00950102978500206,B,bcc,249.83038399999998 +7,Tetra,allKp,DMol3,Mn,PBE,249.806649795798,0.0206521710989052,21.0,1.0,0.1896847840477328,0.1896847840477328,B,bcc,250.28049500000003 +8,Tetra,allKp,DMol3,Mn,PBE,249.806649795798,0.0206521710989052,23.0,1.0,0.2768640451978976,-0.2768640451978976,B,bcc,249.115025 +9,Tetra,allKp,DMol3,Mn,PBE,249.806649795798,0.0206521710989052,25.0,1.0,0.11615631707129835,0.11615631707129835,B,bcc,250.09681600000002 +10,Tetra,allKp,DMol3,Mn,PBE,249.806649795798,0.0206521710989052,27.0,1.0,0.04019740702662791,-0.04019740702662791,B,bcc,249.706234 +11,Tetra,allKp,DMol3,Mn,PBE,249.806649795798,0.0206521710989052,29.0,1.0,0.11214385046474358,-0.11214385046474358,B,bcc,249.52650699999998 +12,Tetra,allKp,DMol3,Mn,PBE,249.806649795798,0.0206521710989052,31.0,1.0,0.11651539478229694,0.11651539478229694,B,bcc,250.097713 +13,Tetra,allKp,DMol3,Mn,PBE,249.806649795798,0.0206521710989052,33.0,1.0,0.0953288457263487,-0.0953288457263487,B,bcc,249.568512 +14,Tetra,allKp,DMol3,Mn,PBE,249.806649795798,0.0206521710989052,35.0,1.0,0.002828505887957981,-0.002828505887957981,B,bcc,249.79958399999998 +15,Tetra,allKp,DMol3,Mn,PBE,249.806649795798,0.0206521710989052,37.0,1.0,0.032002832697762,0.032002832697762,B,bcc,249.88659500000003 +16,Tetra,allKp,DMol3,Mn,PBE,249.806649795798,0.0206521710989052,39.0,1.0,0.06838560780411998,-0.06838560780411998,B,bcc,249.63581800000003 +17,Tetra,allKp,DMol3,Mn,PBE,249.806649795798,0.0206521710989052,41.0,1.0,0.042165892816744883,0.042165892816744883,B,bcc,249.91198300000002 +18,Tetra,allKp,DMol3,Mn,PBE,249.806649795798,0.0206521710989052,43.0,1.0,0.015006724532211002,-0.015006724532211002,B,bcc,249.76916200000002 +19,Tetra,allKp,DMol3,Mn,PBE,249.806649795798,0.0206521710989052,45.0,1.0,0.008687437190211115,-0.008687437190211115,B,bcc,249.78494799999999 +20,Tetra,allKp,DMol3,Mn,PBE,249.806649795798,0.0206521710989052,47.0,1.0,0.02025374594446137,0.02025374594446137,B,bcc,249.857245 +21,Tetra,allKp,DMol3,Mn,PBE,249.806649795798,0.0206521710989052,49.0,1.0,0.02575543759567132,-0.02575543759567132,B,bcc,249.742311 +22,Tetra,allKp,DMol3,Mn,PBE,249.806649795798,0.0206521710989052,51.0,1.0,0.015715836321452327,0.015715836321452327,B,bcc,249.84590899999998 +23,Tetra,allKp,DMol3,Mn,PBE,249.806649795798,0.0206521710989052,53.0,1.0,0.007778734398737328,-0.007778734398737328,B,bcc,249.78721800000002 +24,Tetra,allKp,DMol3,Mn,PBE,249.806649795798,0.0206521710989052,55.0,1.0,0.017013876865460402,-0.017013876865460402,B,bcc,249.764148 +25,Tetra,allKp,DMol3,Mn,PBE,249.806649795798,0.0206521710989052,57.0,1.0,0.016015668211675046,0.016015668211675046,B,bcc,249.84665800000002 +26,Tetra,allKp,DMol3,Mn,PBE,249.806649795798,0.0206521710989052,59.0,1.0,0.007037361019955127,-0.007037361019955127,B,bcc,249.78907 +0,Tetra,allKp,DMol3,Mn,PBE,-3.77214701213833,5.12021852421947e-06,7.0,1.0,0.3821699443828953,-0.3821699443828953,E0,bcc,-3.7577309999999997 +1,Tetra,allKp,DMol3,Mn,PBE,-3.77214701213833,5.12021852421947e-06,9.0,1.0,0.18790392091087446,-0.18790392091087446,E0,bcc,-3.7650589999999995 +2,Tetra,allKp,DMol3,Mn,PBE,-3.77214701213833,5.12021852421947e-06,11.0,1.0,0.00699834499610484,0.00699834499610484,E0,bcc,-3.772411 +3,Tetra,allKp,DMol3,Mn,PBE,-3.77214701213833,5.12021852421947e-06,13.0,1.0,0.06457892893599904,-0.06457892893599904,E0,bcc,-3.769711 +4,Tetra,allKp,DMol3,Mn,PBE,-3.77214701213833,5.12021852421947e-06,15.0,1.0,0.011558082446596169,0.011558082446596169,E0,bcc,-3.772583 +5,Tetra,allKp,DMol3,Mn,PBE,-3.77214701213833,5.12021852421947e-06,17.0,1.0,0.029002372781592112,-0.029002372781592112,E0,bcc,-3.7710529999999998 +6,Tetra,allKp,DMol3,Mn,PBE,-3.77214701213833,5.12021852421947e-06,19.0,1.0,0.007158049181579236,-0.007158049181579236,E0,bcc,-3.7718769999999995 +7,Tetra,allKp,DMol3,Mn,PBE,-3.77214701213833,5.12021852421947e-06,21.0,1.0,0.0006094105451296872,0.0006094105451296872,E0,bcc,-3.7721699999999996 +8,Tetra,allKp,DMol3,Mn,PBE,-3.77214701213833,5.12021852421947e-06,23.0,1.0,0.016701685705863674,-0.016701685705863674,E0,bcc,-3.771517 +9,Tetra,allKp,DMol3,Mn,PBE,-3.77214701213833,5.12021852421947e-06,25.0,1.0,0.0005040137160389894,-0.0005040137160389894,E0,bcc,-3.772128 +10,Tetra,allKp,DMol3,Mn,PBE,-3.77214701213833,5.12021852421947e-06,27.0,1.0,0.005302342079635365,-0.005302342079635365,E0,bcc,-3.771947 +11,Tetra,allKp,DMol3,Mn,PBE,-3.77214701213833,5.12021852421947e-06,29.0,1.0,0.005726503702937157,-0.005726503702937157,E0,bcc,-3.771931 +12,Tetra,allKp,DMol3,Mn,PBE,-3.77214701213833,5.12021852421947e-06,31.0,1.0,0.0007949812553264289,0.0007949812553264289,E0,bcc,-3.7721769999999997 +13,Tetra,allKp,DMol3,Mn,PBE,-3.77214701213833,5.12021852421947e-06,33.0,1.0,0.0037647561951413507,-0.0037647561951413507,E0,bcc,-3.7720050000000014 +14,Tetra,allKp,DMol3,Mn,PBE,-3.77214701213833,5.12021852421947e-06,35.0,1.0,0.0014583773684709654,-0.0014583773684709654,E0,bcc,-3.772092 +15,Tetra,allKp,DMol3,Mn,PBE,-3.77214701213833,5.12021852421947e-06,37.0,1.0,0.0007160945276839993,-0.0007160945276839993,E0,bcc,-3.7721199999999997 +16,Tetra,allKp,DMol3,Mn,PBE,-3.77214701213833,5.12021852421947e-06,39.0,1.0,0.0023067006150627773,-0.0023067006150627773,E0,bcc,-3.7720599999999997 +17,Tetra,allKp,DMol3,Mn,PBE,-3.77214701213833,5.12021852421947e-06,41.0,1.0,0.00029193290438220683,-0.00029193290438220683,E0,bcc,-3.772136 +18,Tetra,allKp,DMol3,Mn,PBE,-3.77214701213833,5.12021852421947e-06,43.0,1.0,0.0011402561509857914,-0.0011402561509857914,E0,bcc,-3.772104 +19,Tetra,allKp,DMol3,Mn,PBE,-3.77214701213833,5.12021852421947e-06,45.0,1.0,0.0008486450349724316,-0.0008486450349724316,E0,bcc,-3.7721150000000003 +20,Tetra,allKp,DMol3,Mn,PBE,-3.77214701213833,5.12021852421947e-06,47.0,1.0,0.0005570339189472986,-0.0005570339189472986,E0,bcc,-3.772126 +21,Tetra,allKp,DMol3,Mn,PBE,-3.77214701213833,5.12021852421947e-06,49.0,1.0,0.000981195542249091,-0.000981195542249091,E0,bcc,-3.77211 +22,Tetra,allKp,DMol3,Mn,PBE,-3.77214701213833,5.12021852421947e-06,51.0,1.0,0.0003184430058422478,-0.0003184430058422478,E0,bcc,-3.772135 +23,Tetra,allKp,DMol3,Mn,PBE,-3.77214701213833,5.12021852421947e-06,53.0,1.0,0.0006100541218673807,-0.0006100541218673807,E0,bcc,-3.772124 +24,Tetra,allKp,DMol3,Mn,PBE,-3.77214701213833,5.12021852421947e-06,55.0,1.0,0.0005570339189472986,-0.0005570339189472986,E0,bcc,-3.772126 +25,Tetra,allKp,DMol3,Mn,PBE,-3.77214701213833,5.12021852421947e-06,57.0,1.0,0.0001858924985655883,-0.0001858924985655883,E0,bcc,-3.7721400000000003 +26,Tetra,allKp,DMol3,Mn,PBE,-3.77214701213833,5.12021852421947e-06,59.0,1.0,0.00045099351311890735,-0.00045099351311890735,E0,bcc,-3.77213 +0,Tetra,allKp,DMol3,Mn,PBE,10.8682865702844,8.02845919850403e-05,7.0,1.0,0.4675385525307333,0.4675385525307333,v0,bcc,10.9191 +1,Tetra,allKp,DMol3,Mn,PBE,10.8682865702844,8.02845919850403e-05,9.0,1.0,0.07072476636213257,-0.07072476636213257,v0,bcc,10.8606 +2,Tetra,allKp,DMol3,Mn,PBE,10.8682865702844,8.02845919850403e-05,11.0,1.0,0.002883892631771303,0.002883892631771303,v0,bcc,10.8686 +3,Tetra,allKp,DMol3,Mn,PBE,10.8682865702844,8.02845919850403e-05,13.0,1.0,0.032080220390329366,-0.032080220390329366,v0,bcc,10.8648 +4,Tetra,allKp,DMol3,Mn,PBE,10.8682865702844,8.02845919850403e-05,15.0,1.0,0.02471935449094061,-0.02471935449094061,v0,bcc,10.8656 +5,Tetra,allKp,DMol3,Mn,PBE,10.8682865702844,8.02845919850403e-05,17.0,1.0,0.04244854684097972,0.04244854684097972,v0,bcc,10.8729 +6,Tetra,allKp,DMol3,Mn,PBE,10.8682865702844,8.02845919850403e-05,19.0,1.0,0.032080220390329366,-0.032080220390329366,v0,bcc,10.8648 +7,Tetra,allKp,DMol3,Mn,PBE,10.8682865702844,8.02845919850403e-05,21.0,1.0,0.021286057380235014,0.021286057380235014,v0,bcc,10.8706 +8,Tetra,allKp,DMol3,Mn,PBE,10.8682865702844,8.02845919850403e-05,23.0,1.0,0.0010436761569118569,0.0010436761569118569,v0,bcc,10.8684 +9,Tetra,allKp,DMol3,Mn,PBE,10.8682865702844,8.02845919850403e-05,25.0,1.0,0.0145981638792872,-0.0145981638792872,v0,bcc,10.8667 +10,Tetra,allKp,DMol3,Mn,PBE,10.8682865702844,8.02845919850403e-05,27.0,1.0,0.023126273855078115,0.023126273855078115,v0,bcc,10.8708 +11,Tetra,allKp,DMol3,Mn,PBE,10.8682865702844,8.02845919850403e-05,29.0,1.0,0.0099976226921631,-0.0099976226921631,v0,bcc,10.8672 +12,Tetra,allKp,DMol3,Mn,PBE,10.8682865702844,8.02845919850403e-05,31.0,1.0,0.00012356791949030577,0.00012356791949030577,v0,bcc,10.8683 +13,Tetra,allKp,DMol3,Mn,PBE,10.8682865702844,8.02845919850403e-05,33.0,1.0,0.006564325581473853,0.006564325581473853,v0,bcc,10.869000000000002 +14,Tetra,allKp,DMol3,Mn,PBE,10.8682865702844,8.02845919850403e-05,35.0,1.0,0.005397081505055345,-0.005397081505055345,v0,bcc,10.8677 +15,Tetra,allKp,DMol3,Mn,PBE,10.8682865702844,8.02845919850403e-05,37.0,1.0,0.006564325581473853,0.006564325581473853,v0,bcc,10.869000000000002 +16,Tetra,allKp,DMol3,Mn,PBE,10.8682865702844,8.02845919850403e-05,39.0,1.0,0.0007965403179312452,-0.0007965403179312452,v0,bcc,10.8682 +17,Tetra,allKp,DMol3,Mn,PBE,10.8682865702844,8.02845919850403e-05,41.0,1.0,0.0007965403179312452,-0.0007965403179312452,v0,bcc,10.8682 +18,Tetra,allKp,DMol3,Mn,PBE,10.8682865702844,8.02845919850403e-05,43.0,1.0,0.002883892631771303,0.002883892631771303,v0,bcc,10.8686 +19,Tetra,allKp,DMol3,Mn,PBE,10.8682865702844,8.02845919850403e-05,45.0,1.0,0.002636756792774348,-0.002636756792774348,v0,bcc,10.868 +20,Tetra,allKp,DMol3,Mn,PBE,10.8682865702844,8.02845919850403e-05,47.0,1.0,0.002883892631771303,0.002883892631771303,v0,bcc,10.8686 +21,Tetra,allKp,DMol3,Mn,PBE,10.8682865702844,8.02845919850403e-05,49.0,1.0,0.00012356791949030577,0.00012356791949030577,v0,bcc,10.8683 +22,Tetra,allKp,DMol3,Mn,PBE,10.8682865702844,8.02845919850403e-05,51.0,1.0,0.0007965403179312452,-0.0007965403179312452,v0,bcc,10.8682 +23,Tetra,allKp,DMol3,Mn,PBE,10.8682865702844,8.02845919850403e-05,53.0,1.0,0.0019637843943334076,0.0019637843943334076,v0,bcc,10.8685 +24,Tetra,allKp,DMol3,Mn,PBE,10.8682865702844,8.02845919850403e-05,55.0,1.0,0.0017166485553527964,-0.0017166485553527964,v0,bcc,10.8681 +25,Tetra,allKp,DMol3,Mn,PBE,10.8682865702844,8.02845919850403e-05,57.0,1.0,0.0010436761569118569,0.0010436761569118569,v0,bcc,10.8684 +26,Tetra,allKp,DMol3,Mn,PBE,10.8682865702844,8.02845919850403e-05,59.0,1.0,0.00012356791949030577,0.00012356791949030577,v0,bcc,10.8683 +0,Tetra,allKp,DMol3,Mn,PBE,5.00214589210556,0.00232553868065535,7.0,1.0,1.3107552942235514,-1.3107552942235514,dB,bcc,4.93658 +1,Tetra,allKp,DMol3,Mn,PBE,5.00214589210556,0.00232553868065535,9.0,1.0,3.1045454382017885,-3.1045454382017885,dB,bcc,4.846851999999998 +2,Tetra,allKp,DMol3,Mn,PBE,5.00214589210556,0.00232553868065535,11.0,1.0,0.35378600479225225,-0.35378600479225225,dB,bcc,4.984449 +3,Tetra,allKp,DMol3,Mn,PBE,5.00214589210556,0.00232553868065535,13.0,1.0,0.5844113411521356,0.5844113411521356,dB,bcc,5.031379 +4,Tetra,allKp,DMol3,Mn,PBE,5.00214589210556,0.00232553868065535,15.0,1.0,0.13932236373672024,0.13932236373672024,dB,bcc,5.009115 +5,Tetra,allKp,DMol3,Mn,PBE,5.00214589210556,0.00232553868065535,17.0,1.0,0.5426849334483027,-0.5426849334483027,dB,bcc,4.975 +6,Tetra,allKp,DMol3,Mn,PBE,5.00214589210556,0.00232553868065535,19.0,1.0,0.6228148591908865,0.6228148591908865,dB,bcc,5.0333 +7,Tetra,allKp,DMol3,Mn,PBE,5.00214589210556,0.00232553868065535,21.0,1.0,0.3851125601106948,-0.3851125601106948,dB,bcc,4.982882 +8,Tetra,allKp,DMol3,Mn,PBE,5.00214589210556,0.00232553868065535,23.0,1.0,0.4566661666244328,0.4566661666244328,dB,bcc,5.024989 +9,Tetra,allKp,DMol3,Mn,PBE,5.00214589210556,0.00232553868065535,25.0,1.0,0.3132077358872082,0.3132077358872082,dB,bcc,5.017812999999999 +10,Tetra,allKp,DMol3,Mn,PBE,5.00214589210556,0.00232553868065535,27.0,1.0,0.8404371446244268,-0.8404371446244268,dB,bcc,4.960106 +11,Tetra,allKp,DMol3,Mn,PBE,5.00214589210556,0.00232553868065535,29.0,1.0,0.5212984278526201,0.5212984278526201,dB,bcc,5.028222 +12,Tetra,allKp,DMol3,Mn,PBE,5.00214589210556,0.00232553868065535,31.0,1.0,0.033647717014753914,0.033647717014753914,dB,bcc,5.0038290000000005 +13,Tetra,allKp,DMol3,Mn,PBE,5.00214589210556,0.00232553868065535,33.0,1.0,0.1438361107562737,-0.1438361107562737,dB,bcc,4.994951 +14,Tetra,allKp,DMol3,Mn,PBE,5.00214589210556,0.00232553868065535,35.0,1.0,0.3088695977225291,0.3088695977225291,dB,bcc,5.017596 +15,Tetra,allKp,DMol3,Mn,PBE,5.00214589210556,0.00232553868065535,37.0,1.0,0.29840977107678884,-0.29840977107678884,dB,bcc,4.9872190000000005 +16,Tetra,allKp,DMol3,Mn,PBE,5.00214589210556,0.00232553868065535,39.0,1.0,0.11609233356437652,0.11609233356437652,dB,bcc,5.007953 +17,Tetra,allKp,DMol3,Mn,PBE,5.00214589210556,0.00232553868065535,41.0,1.0,0.08364625871956,0.08364625871956,dB,bcc,5.00633 +18,Tetra,allKp,DMol3,Mn,PBE,5.00214589210556,0.00232553868065535,43.0,1.0,0.14503559596311433,-0.14503559596311433,dB,bcc,4.994891 +19,Tetra,allKp,DMol3,Mn,PBE,5.00214589210556,0.00232553868065535,45.0,1.0,0.21816852466582096,0.21816852466582096,dB,bcc,5.013058999999998 +20,Tetra,allKp,DMol3,Mn,PBE,5.00214589210556,0.00232553868065535,47.0,1.0,0.1236647678613727,-0.1236647678613727,dB,bcc,4.99596 +21,Tetra,allKp,DMol3,Mn,PBE,5.00214589210556,0.00232553868065535,49.0,1.0,0.04830142795821634,0.04830142795821634,dB,bcc,5.004562 +22,Tetra,allKp,DMol3,Mn,PBE,5.00214589210556,0.00232553868065535,51.0,1.0,0.0961408962907412,0.0961408962907412,dB,bcc,5.0069550000000005 +23,Tetra,allKp,DMol3,Mn,PBE,5.00214589210556,0.00232553868065535,53.0,1.0,0.07770449301956661,-0.07770449301956661,dB,bcc,4.998259 +24,Tetra,allKp,DMol3,Mn,PBE,5.00214589210556,0.00232553868065535,55.0,1.0,0.1627922909504108,0.1627922909504108,dB,bcc,5.010289 +25,Tetra,allKp,DMol3,Mn,PBE,5.00214589210556,0.00232553868065535,57.0,1.0,0.044438769950072975,-0.044438769950072975,dB,bcc,4.999923 +26,Tetra,allKp,DMol3,Mn,PBE,5.00214589210556,0.00232553868065535,59.0,1.0,0.011552883862742868,-0.011552883862742868,dB,bcc,5.001568 +0,Tetra,allKp,DMol3,Mn,PBE,262.112236381559,0.00645720279226579,7.0,1.0,1.160732768695354,1.160732768695354,B,fcc,265.154659 +1,Tetra,allKp,DMol3,Mn,PBE,262.112236381559,0.00645720279226579,9.0,1.0,0.657398679797089,-0.657398679797089,B,fcc,260.389114 +2,Tetra,allKp,DMol3,Mn,PBE,262.112236381559,0.00645720279226579,11.0,1.0,0.2561896349552565,-0.2561896349552565,B,fcc,261.44073199999997 +3,Tetra,allKp,DMol3,Mn,PBE,262.112236381559,0.00645720279226579,13.0,1.0,0.22067936485002707,0.22067936485002707,B,fcc,262.690664 +4,Tetra,allKp,DMol3,Mn,PBE,262.112236381559,0.00645720279226579,15.0,1.0,0.12668184554255973,0.12668184554255973,B,fcc,262.44428500000004 +5,Tetra,allKp,DMol3,Mn,PBE,262.112236381559,0.00645720279226579,17.0,1.0,0.037621142683875376,0.037621142683875376,B,fcc,262.210846 +6,Tetra,allKp,DMol3,Mn,PBE,262.112236381559,0.00645720279226579,19.0,1.0,0.09000862443429405,0.09000862443429405,B,fcc,262.34816 +7,Tetra,allKp,DMol3,Mn,PBE,262.112236381559,0.00645720279226579,21.0,1.0,0.010952705587238754,-0.010952705587238754,B,fcc,262.083528 +8,Tetra,allKp,DMol3,Mn,PBE,262.112236381559,0.00645720279226579,23.0,1.0,0.03355256617282553,-0.03355256617282553,B,fcc,262.024291 +9,Tetra,allKp,DMol3,Mn,PBE,262.112236381559,0.00645720279226579,25.0,1.0,0.011692465022647336,-0.011692465022647336,B,fcc,262.081589 +10,Tetra,allKp,DMol3,Mn,PBE,262.112236381559,0.00645720279226579,27.0,1.0,0.04244341397211414,-0.04244341397211414,B,fcc,262.000987 +11,Tetra,allKp,DMol3,Mn,PBE,262.112236381559,0.00645720279226579,29.0,1.0,0.02744792938787046,-0.02744792938787046,B,fcc,262.04029199999997 +12,Tetra,allKp,DMol3,Mn,PBE,262.112236381559,0.00645720279226579,31.0,1.0,0.03347702601386726,-0.03347702601386726,B,fcc,262.024489 +13,Tetra,allKp,DMol3,Mn,PBE,262.112236381559,0.00645720279226579,33.0,1.0,0.006680961821070415,0.006680961821070415,B,fcc,262.129748 +14,Tetra,allKp,DMol3,Mn,PBE,262.112236381559,0.00645720279226579,35.0,1.0,0.007453441254296114,-0.007453441254296114,B,fcc,262.0927 +15,Tetra,allKp,DMol3,Mn,PBE,262.112236381559,0.00645720279226579,37.0,1.0,0.016864004157626455,0.016864004157626455,B,fcc,262.15643900000003 +16,Tetra,allKp,DMol3,Mn,PBE,262.112236381559,0.00645720279226579,39.0,1.0,0.002453293157062023,-0.002453293157062023,B,fcc,262.10580600000003 +17,Tetra,allKp,DMol3,Mn,PBE,262.112236381559,0.00645720279226579,41.0,1.0,0.004754687767753975,0.004754687767753975,B,fcc,262.124699 +18,Tetra,allKp,DMol3,Mn,PBE,262.112236381559,0.00645720279226579,43.0,1.0,0.01437528521336308,-0.01437528521336308,B,fcc,262.07455699999997 +19,Tetra,allKp,DMol3,Mn,PBE,262.112236381559,0.00645720279226579,45.0,1.0,0.007173117402126644,0.007173117402126644,B,fcc,262.131038 +20,Tetra,allKp,DMol3,Mn,PBE,262.112236381559,0.00645720279226579,47.0,1.0,0.015472525097970431,-0.015472525097970431,B,fcc,262.071681 +21,Tetra,allKp,DMol3,Mn,PBE,262.112236381559,0.00645720279226579,49.0,1.0,0.0005484743714558171,0.0005484743714558171,B,fcc,262.113674 +22,Tetra,allKp,DMol3,Mn,PBE,262.112236381559,0.00645720279226579,51.0,1.0,0.002472840845005513,0.002472840845005513,B,fcc,262.118718 +23,Tetra,allKp,DMol3,Mn,PBE,262.112236381559,0.00645720279226579,53.0,1.0,0.0034330261277559808,-0.0034330261277559808,B,fcc,262.103238 +24,Tetra,allKp,DMol3,Mn,PBE,262.112236381559,0.00645720279226579,55.0,1.0,0.003171687699039693,-0.003171687699039693,B,fcc,262.103923 +25,Tetra,allKp,DMol3,Mn,PBE,262.112236381559,0.00645720279226579,57.0,1.0,0.004143499208949274,0.004143499208949274,B,fcc,262.12309700000003 +26,Tetra,allKp,DMol3,Mn,PBE,262.112236381559,0.00645720279226579,59.0,1.0,0.0033288722722098025,-0.0033288722722098025,B,fcc,262.10351099999997 +0,Tetra,allKp,DMol3,Mn,PBE,-3.78110498255474,2.96540086395403e-06,7.0,1.0,0.13794863085806727,-0.13794863085806727,E0,fcc,-3.775889 +1,Tetra,allKp,DMol3,Mn,PBE,-3.78110498255474,2.96540086395403e-06,9.0,1.0,0.06625001332408872,-0.06625001332408872,E0,fcc,-3.7786 +2,Tetra,allKp,DMol3,Mn,PBE,-3.78110498255474,2.96540086395403e-06,11.0,1.0,0.1164205324911686,-0.1164205324911686,E0,fcc,-3.776703 +3,Tetra,allKp,DMol3,Mn,PBE,-3.78110498255474,2.96540086395403e-06,13.0,1.0,0.0509379521104495,0.0509379521104495,E0,fcc,-3.783031 +4,Tetra,allKp,DMol3,Mn,PBE,-3.78110498255474,2.96540086395403e-06,15.0,1.0,0.04117797738819029,-0.04117797738819029,E0,fcc,-3.779548 +5,Tetra,allKp,DMol3,Mn,PBE,-3.78110498255474,2.96540086395403e-06,17.0,1.0,0.010103328181103554,0.010103328181103554,E0,fcc,-3.7814870000000003 +6,Tetra,allKp,DMol3,Mn,PBE,-3.78110498255474,2.96540086395403e-06,19.0,1.0,0.009811485173040127,-0.009811485173040127,E0,fcc,-3.780734 +7,Tetra,allKp,DMol3,Mn,PBE,-3.78110498255474,2.96540086395403e-06,21.0,1.0,0.0006342737070510714,-0.0006342737070510714,E0,fcc,-3.781081 +8,Tetra,allKp,DMol3,Mn,PBE,-3.78110498255474,2.96540086395403e-06,23.0,1.0,0.0051832084971093866,-0.0051832084971093866,E0,fcc,-3.780909 +9,Tetra,allKp,DMol3,Mn,PBE,-3.78110498255474,2.96540086395403e-06,25.0,1.0,0.0021417695386389355,-0.0021417695386389355,E0,fcc,-3.781024 +10,Tetra,allKp,DMol3,Mn,PBE,-3.78110498255474,2.96540086395403e-06,27.0,1.0,0.002908741102080229,-0.002908741102080229,E0,fcc,-3.780995 +11,Tetra,allKp,DMol3,Mn,PBE,-3.78110498255474,2.96540086395403e-06,29.0,1.0,0.0010309831363897182,-0.0010309831363897182,E0,fcc,-3.7810660000000014 +12,Tetra,allKp,DMol3,Mn,PBE,-3.78110498255474,2.96540086395403e-06,31.0,1.0,0.0018772965857269293,-0.0018772965857269293,E0,fcc,-3.7810339999999996 +13,Tetra,allKp,DMol3,Mn,PBE,-3.78110498255474,2.96540086395403e-06,33.0,1.0,4.613799400919793e-07,4.613799400919793e-07,E0,fcc,-3.781105 +14,Tetra,allKp,DMol3,Mn,PBE,-3.78110498255474,2.96540086395403e-06,35.0,1.0,0.0012425614987475108,-0.0012425614987475108,E0,fcc,-3.7810580000000003 +15,Tetra,allKp,DMol3,Mn,PBE,-3.78110498255474,2.96540086395403e-06,37.0,1.0,0.00021203974226264983,0.00021203974226264983,E0,fcc,-3.781113 +16,Tetra,allKp,DMol3,Mn,PBE,-3.78110498255474,2.96540086395403e-06,39.0,1.0,0.0008194047740906503,-0.0008194047740906503,E0,fcc,-3.781074 +17,Tetra,allKp,DMol3,Mn,PBE,-3.78110498255474,2.96540086395403e-06,41.0,1.0,0.00010532780122705942,-0.00010532780122705942,E0,fcc,-3.781101 +18,Tetra,allKp,DMol3,Mn,PBE,-3.78110498255474,2.96540086395403e-06,43.0,1.0,0.000766510183501202,-0.000766510183501202,E0,fcc,-3.781076 +19,Tetra,allKp,DMol3,Mn,PBE,-3.78110498255474,2.96540086395403e-06,45.0,1.0,7.888050593233534e-05,-7.888050593233534e-05,E0,fcc,-3.7811019999999997 +20,Tetra,allKp,DMol3,Mn,PBE,-3.78110498255474,2.96540086395403e-06,47.0,1.0,0.0006342737070510714,-0.0006342737070510714,E0,fcc,-3.781081 +21,Tetra,allKp,DMol3,Mn,PBE,-3.78110498255474,2.96540086395403e-06,49.0,1.0,7.888050593233534e-05,-7.888050593233534e-05,E0,fcc,-3.7811019999999997 +22,Tetra,allKp,DMol3,Mn,PBE,-3.78110498255474,2.96540086395403e-06,51.0,1.0,0.0003169061635613622,-0.0003169061635613622,E0,fcc,-3.781093 +23,Tetra,allKp,DMol3,Mn,PBE,-3.78110498255474,2.96540086395403e-06,53.0,1.0,0.00015822239180476264,-0.00015822239180476264,E0,fcc,-3.7810989999999998 +24,Tetra,allKp,DMol3,Mn,PBE,-3.78110498255474,2.96540086395403e-06,55.0,1.0,0.00023756427768893492,-0.00023756427768893492,E0,fcc,-3.781096 +25,Tetra,allKp,DMol3,Mn,PBE,-3.78110498255474,2.96540086395403e-06,57.0,1.0,0.00010532780122705942,-0.00010532780122705942,E0,fcc,-3.781101 +26,Tetra,allKp,DMol3,Mn,PBE,-3.78110498255474,2.96540086395403e-06,59.0,1.0,0.00018466968707599686,-0.00018466968707599686,E0,fcc,-3.7810980000000014 +0,Tetra,allKp,DMol3,Mn,PBE,10.794681428925399,2.74316344699572e-05,7.0,1.0,0.15395147308441376,0.15395147308441376,v0,fcc,10.8113 +1,Tetra,allKp,DMol3,Mn,PBE,10.794681428925399,2.74316344699572e-05,9.0,1.0,0.029816267351594594,0.029816267351594594,v0,fcc,10.7979 +2,Tetra,allKp,DMol3,Mn,PBE,10.794681428925399,2.74316344699572e-05,11.0,1.0,0.02391389632381531,-0.02391389632381531,v0,fcc,10.7921 +3,Tetra,allKp,DMol3,Mn,PBE,10.794681428925399,2.74316344699572e-05,13.0,1.0,0.04707344963217427,-0.04707344963217427,v0,fcc,10.7896 +4,Tetra,allKp,DMol3,Mn,PBE,10.794681428925399,2.74316344699572e-05,15.0,1.0,0.026693042720812462,-0.026693042720812462,v0,fcc,10.7918 +5,Tetra,allKp,DMol3,Mn,PBE,10.794681428925399,2.74316344699572e-05,17.0,1.0,0.0007543430154398932,-0.0007543430154398932,v0,fcc,10.7946 +6,Tetra,allKp,DMol3,Mn,PBE,10.794681428925399,2.74316344699572e-05,19.0,1.0,0.0007543430154398932,-0.0007543430154398932,v0,fcc,10.7946 +7,Tetra,allKp,DMol3,Mn,PBE,10.794681428925399,2.74316344699572e-05,21.0,1.0,0.012215006837229935,0.012215006837229935,v0,fcc,10.796 +8,Tetra,allKp,DMol3,Mn,PBE,10.794681428925399,2.74316344699572e-05,23.0,1.0,0.007239017941783036,-0.007239017941783036,v0,fcc,10.7939 +9,Tetra,allKp,DMol3,Mn,PBE,10.794681428925399,2.74316344699572e-05,25.0,1.0,0.005730331910886793,0.005730331910886793,v0,fcc,10.7953 +10,Tetra,allKp,DMol3,Mn,PBE,10.794681428925399,2.74316344699572e-05,27.0,1.0,0.0010984212492248745,0.0010984212492248745,v0,fcc,10.7948 +11,Tetra,allKp,DMol3,Mn,PBE,10.794681428925399,2.74316344699572e-05,29.0,1.0,0.0010984212492248745,0.0010984212492248745,v0,fcc,10.7948 +12,Tetra,allKp,DMol3,Mn,PBE,10.794681428925399,2.74316344699572e-05,31.0,1.0,0.0010984212492248745,0.0010984212492248745,v0,fcc,10.7948 +13,Tetra,allKp,DMol3,Mn,PBE,10.794681428925399,2.74316344699572e-05,33.0,1.0,0.0007543430154398932,-0.0007543430154398932,v0,fcc,10.7946 +14,Tetra,allKp,DMol3,Mn,PBE,10.794681428925399,2.74316344699572e-05,35.0,1.0,0.0010984212492248745,0.0010984212492248745,v0,fcc,10.7948 +15,Tetra,allKp,DMol3,Mn,PBE,10.794681428925399,2.74316344699572e-05,37.0,1.0,0.0010984212492248745,0.0010984212492248745,v0,fcc,10.7948 +16,Tetra,allKp,DMol3,Mn,PBE,10.794681428925399,2.74316344699572e-05,39.0,1.0,0.00017203911689249067,0.00017203911689249067,v0,fcc,10.7947 +17,Tetra,allKp,DMol3,Mn,PBE,10.794681428925399,2.74316344699572e-05,41.0,1.0,0.002951185513889642,0.002951185513889642,v0,fcc,10.795 +18,Tetra,allKp,DMol3,Mn,PBE,10.794681428925399,2.74316344699572e-05,43.0,1.0,0.0016807251477887325,-0.0016807251477887325,v0,fcc,10.7945 +19,Tetra,allKp,DMol3,Mn,PBE,10.794681428925399,2.74316344699572e-05,45.0,1.0,0.0020248033815572584,0.0020248033815572584,v0,fcc,10.7949 +20,Tetra,allKp,DMol3,Mn,PBE,10.794681428925399,2.74316344699572e-05,47.0,1.0,0.0007543430154398932,-0.0007543430154398932,v0,fcc,10.7946 +21,Tetra,allKp,DMol3,Mn,PBE,10.794681428925399,2.74316344699572e-05,49.0,1.0,0.00017203911689249067,0.00017203911689249067,v0,fcc,10.7947 +22,Tetra,allKp,DMol3,Mn,PBE,10.794681428925399,2.74316344699572e-05,51.0,1.0,0.00017203911689249067,0.00017203911689249067,v0,fcc,10.7947 +23,Tetra,allKp,DMol3,Mn,PBE,10.794681428925399,2.74316344699572e-05,53.0,1.0,0.00017203911689249067,0.00017203911689249067,v0,fcc,10.7947 +24,Tetra,allKp,DMol3,Mn,PBE,10.794681428925399,2.74316344699572e-05,55.0,1.0,0.00017203911689249067,0.00017203911689249067,v0,fcc,10.7947 +25,Tetra,allKp,DMol3,Mn,PBE,10.794681428925399,2.74316344699572e-05,57.0,1.0,0.00017203911689249067,0.00017203911689249067,v0,fcc,10.7947 +26,Tetra,allKp,DMol3,Mn,PBE,10.794681428925399,2.74316344699572e-05,59.0,1.0,0.00017203911689249067,0.00017203911689249067,v0,fcc,10.7947 +0,Tetra,allKp,DMol3,Mn,PBE,4.42995978663395,0.000616118106167513,7.0,1.0,3.756801295038525,-3.756801295038525,dB,fcc,4.263535 +1,Tetra,allKp,DMol3,Mn,PBE,4.42995978663395,0.000616118106167513,9.0,1.0,1.9520541388877333,1.9520541388877333,dB,fcc,4.5164349999999995 +2,Tetra,allKp,DMol3,Mn,PBE,4.42995978663395,0.000616118106167513,11.0,1.0,0.05372990908927283,0.05372990908927283,dB,fcc,4.43234 +3,Tetra,allKp,DMol3,Mn,PBE,4.42995978663395,0.000616118106167513,13.0,1.0,1.7532712960599008,1.7532712960599008,dB,fcc,4.507629 +4,Tetra,allKp,DMol3,Mn,PBE,4.42995978663395,0.000616118106167513,15.0,1.0,0.5921320876364374,0.5921320876364374,dB,fcc,4.4561910000000005 +5,Tetra,allKp,DMol3,Mn,PBE,4.42995978663395,0.000616118106167513,17.0,1.0,0.25519900654990835,0.25519900654990835,dB,fcc,4.4412650000000005 +6,Tetra,allKp,DMol3,Mn,PBE,4.42995978663395,0.000616118106167513,19.0,1.0,0.2843318504143999,-0.2843318504143999,dB,fcc,4.417364 +7,Tetra,allKp,DMol3,Mn,PBE,4.42995978663395,0.000616118106167513,21.0,1.0,0.23859780095163285,-0.23859780095163285,dB,fcc,4.41939 +8,Tetra,allKp,DMol3,Mn,PBE,4.42995978663395,0.000616118106167513,23.0,1.0,0.2737544797277817,0.2737544797277817,dB,fcc,4.442087 +9,Tetra,allKp,DMol3,Mn,PBE,4.42995978663395,0.000616118106167513,25.0,1.0,0.20223178235116668,-0.20223178235116668,dB,fcc,4.421001 +10,Tetra,allKp,DMol3,Mn,PBE,4.42995978663395,0.000616118106167513,27.0,1.0,0.14805521832814772,-0.14805521832814772,dB,fcc,4.423401 +11,Tetra,allKp,DMol3,Mn,PBE,4.42995978663395,0.000616118106167513,29.0,1.0,0.007476667554626064,0.007476667554626064,dB,fcc,4.430291 +12,Tetra,allKp,DMol3,Mn,PBE,4.42995978663395,0.000616118106167513,31.0,1.0,0.050018211014785804,-0.050018211014785804,dB,fcc,4.4277440000000015 +13,Tetra,allKp,DMol3,Mn,PBE,4.42995978663395,0.000616118106167513,33.0,1.0,0.04700298572308261,0.04700298572308261,dB,fcc,4.432042 +14,Tetra,allKp,DMol3,Mn,PBE,4.42995978663395,0.000616118106167513,35.0,1.0,0.0421174620947597,-0.0421174620947597,dB,fcc,4.4280940000000015 +15,Tetra,allKp,DMol3,Mn,PBE,4.42995978663395,0.000616118106167513,37.0,1.0,0.1455721258104195,-0.1455721258104195,dB,fcc,4.423511 +16,Tetra,allKp,DMol3,Mn,PBE,4.42995978663395,0.000616118106167513,39.0,1.0,0.0628851449702884,-0.0628851449702884,dB,fcc,4.427174 +17,Tetra,allKp,DMol3,Mn,PBE,4.42995978663395,0.000616118106167513,41.0,1.0,0.1650531152903418,-0.1650531152903418,dB,fcc,4.4226480000000015 +18,Tetra,allKp,DMol3,Mn,PBE,4.42995978663395,0.000616118106167513,43.0,1.0,0.05038902097451378,0.05038902097451378,dB,fcc,4.432192 +19,Tetra,allKp,DMol3,Mn,PBE,4.42995978663395,0.000616118106167513,45.0,1.0,0.10227602172868852,-0.10227602172868852,dB,fcc,4.425429 +20,Tetra,allKp,DMol3,Mn,PBE,4.42995978663395,0.000616118106167513,47.0,1.0,0.02077249930860397,0.02077249930860397,dB,fcc,4.43088 +21,Tetra,allKp,DMol3,Mn,PBE,4.42995978663395,0.000616118106167513,49.0,1.0,0.008153874604908287,0.008153874604908287,dB,fcc,4.430321 +22,Tetra,allKp,DMol3,Mn,PBE,4.42995978663395,0.000616118106167513,51.0,1.0,0.015932122816993275,-0.015932122816993275,dB,fcc,4.429254 +23,Tetra,allKp,DMol3,Mn,PBE,4.42995978663395,0.000616118106167513,53.0,1.0,0.008582772403423703,0.008582772403423703,dB,fcc,4.43034 +24,Tetra,allKp,DMol3,Mn,PBE,4.42995978663395,0.000616118106167513,55.0,1.0,0.0002079785481900191,0.0002079785481900191,dB,fcc,4.429969 +25,Tetra,allKp,DMol3,Mn,PBE,4.42995978663395,0.000616118106167513,57.0,1.0,0.030920972196706805,-0.030920972196706805,dB,fcc,4.42859 +26,Tetra,allKp,DMol3,Mn,PBE,4.42995978663395,0.000616118106167513,59.0,1.0,0.012184910472064887,-0.012184910472064887,dB,fcc,4.4294199999999995 +0,Tetra,allKp,DMol3,Mo,PBE,253.10546956092887,0.00384220871850304,7.0,1.0,0.8166344901651204,-0.8166344901651204,B,bcc,251.038523 +1,Tetra,allKp,DMol3,Mo,PBE,253.10546956092887,0.00384220871850304,9.0,1.0,0.5746546850979666,0.5746546850979666,B,bcc,254.559952 +2,Tetra,allKp,DMol3,Mo,PBE,253.10546956092887,0.00384220871850304,11.0,1.0,0.12124295909576252,-0.12124295909576252,B,bcc,252.79859700000003 +3,Tetra,allKp,DMol3,Mo,PBE,253.10546956092887,0.00384220871850304,13.0,1.0,0.1866220282589443,-0.1866220282589443,B,bcc,252.633119 +4,Tetra,allKp,DMol3,Mo,PBE,253.10546956092887,0.00384220871850304,15.0,1.0,0.03325824574913719,0.03325824574913719,B,bcc,253.189648 +5,Tetra,allKp,DMol3,Mo,PBE,253.10546956092887,0.00384220871850304,17.0,1.0,0.01422472655030928,-0.01422472655030928,B,bcc,253.069466 +6,Tetra,allKp,DMol3,Mo,PBE,253.10546956092887,0.00384220871850304,19.0,1.0,0.09499382267242522,-0.09499382267242522,B,bcc,252.865035 +7,Tetra,allKp,DMol3,Mo,PBE,253.10546956092887,0.00384220871850304,21.0,1.0,0.02940767704474939,0.02940767704474939,B,bcc,253.179902 +8,Tetra,allKp,DMol3,Mo,PBE,253.10546956092887,0.00384220871850304,23.0,1.0,0.034579087161079894,-0.034579087161079894,B,bcc,253.017948 +9,Tetra,allKp,DMol3,Mo,PBE,253.10546956092887,0.00384220871850304,25.0,1.0,0.02258724832303557,-0.02258724832303557,B,bcc,253.0483 +10,Tetra,allKp,DMol3,Mo,PBE,253.10546956092887,0.00384220871850304,27.0,1.0,0.01003986168894183,0.01003986168894183,B,bcc,253.13088100000002 +11,Tetra,allKp,DMol3,Mo,PBE,253.10546956092887,0.00384220871850304,29.0,1.0,0.018158659711566903,-0.018158659711566903,B,bcc,253.059509 +12,Tetra,allKp,DMol3,Mo,PBE,253.10546956092887,0.00384220871850304,31.0,1.0,0.004363571869952196,0.004363571869952196,B,bcc,253.11651400000002 +13,Tetra,allKp,DMol3,Mo,PBE,253.10546956092887,0.00384220871850304,33.0,1.0,0.006825439592003016,-0.006825439592003016,B,bcc,253.088194 +14,Tetra,allKp,DMol3,Mo,PBE,253.10546956092887,0.00384220871850304,35.0,1.0,0.008322443985687713,-0.008322443985687713,B,bcc,253.08440499999998 +15,Tetra,allKp,DMol3,Mo,PBE,253.10546956092887,0.00384220871850304,37.0,1.0,0.0014442836558511128,-0.0014442836558511128,B,bcc,253.10181400000002 +16,Tetra,allKp,DMol3,Mo,PBE,253.10546956092887,0.00384220871850304,39.0,1.0,0.006481709366998564,-0.006481709366998564,B,bcc,253.089064 +17,Tetra,allKp,DMol3,Mo,PBE,253.10546956092887,0.00384220871850304,41.0,1.0,0.005647226468822418,0.005647226468822418,B,bcc,253.11976299999998 +18,Tetra,allKp,DMol3,Mo,PBE,253.10546956092887,0.00384220871850304,43.0,1.0,0.0021823159090624887,-0.0021823159090624887,B,bcc,253.099946 +19,Tetra,allKp,DMol3,Mo,PBE,253.10546956092887,0.00384220871850304,45.0,1.0,0.003743325241201634,-0.003743325241201634,B,bcc,253.09599500000002 +20,Tetra,allKp,DMol3,Mo,PBE,253.10546956092887,0.00384220871850304,47.0,1.0,0.00029575059369934284,-0.00029575059369934284,B,bcc,253.10472099999998 +21,Tetra,allKp,DMol3,Mo,PBE,253.10546956092887,0.00384220871850304,49.0,1.0,0.0014652235431130574,-0.0014652235431130574,B,bcc,253.10176099999998 +22,Tetra,allKp,DMol3,Mo,PBE,253.10546956092887,0.00384220871850304,51.0,1.0,0.00593490174470479,-0.00593490174470479,B,bcc,253.090448 +23,Tetra,allKp,DMol3,Mo,PBE,253.10546956092887,0.00384220871850304,53.0,1.0,0.0014656186353246994,-0.0014656186353246994,B,bcc,253.10176 +24,Tetra,allKp,DMol3,Mo,PBE,253.10546956092887,0.00384220871850304,55.0,1.0,0.0014652235431130574,-0.0014652235431130574,B,bcc,253.10176099999998 +25,Tetra,allKp,DMol3,Mo,PBE,253.10546956092887,0.00384220871850304,57.0,1.0,0.005050290280603655,-0.005050290280603655,B,bcc,253.092687 +26,Tetra,allKp,DMol3,Mo,PBE,253.10546956092887,0.00384220871850304,59.0,1.0,0.002418532907131277,0.002418532907131277,B,bcc,253.111591 +0,Tetra,allKp,DMol3,Mo,PBE,-6.1168265862446205,5.84244721429104e-06,7.0,1.0,0.5219959368543036,-0.5219959368543036,E0,bcc,-6.084897 +1,Tetra,allKp,DMol3,Mo,PBE,-6.1168265862446205,5.84244721429104e-06,9.0,1.0,0.08170227117209404,-0.08170227117209404,E0,bcc,-6.111829 +2,Tetra,allKp,DMol3,Mo,PBE,-6.1168265862446205,5.84244721429104e-06,11.0,1.0,0.06538662144871367,-0.06538662144871367,E0,bcc,-6.112826999999999 +3,Tetra,allKp,DMol3,Mo,PBE,-6.1168265862446205,5.84244721429104e-06,13.0,1.0,0.0540081723429586,-0.0540081723429586,E0,bcc,-6.1135230000000025 +4,Tetra,allKp,DMol3,Mo,PBE,-6.1168265862446205,5.84244721429104e-06,15.0,1.0,0.015883828500284542,-0.015883828500284542,E0,bcc,-6.1158550000000025 +5,Tetra,allKp,DMol3,Mo,PBE,-6.1168265862446205,5.84244721429104e-06,17.0,1.0,0.019905521718704727,-0.019905521718704727,E0,bcc,-6.115609 +6,Tetra,allKp,DMol3,Mo,PBE,-6.1168265862446205,5.84244721429104e-06,19.0,1.0,0.014510567401346148,-0.014510567401346148,E0,bcc,-6.115939 +7,Tetra,allKp,DMol3,Mo,PBE,-6.1168265862446205,5.84244721429104e-06,21.0,1.0,0.008461679227362686,-0.008461679227362686,E0,bcc,-6.1163089999999976 +8,Tetra,allKp,DMol3,Mo,PBE,-6.1168265862446205,5.84244721429104e-06,23.0,1.0,0.00965510851572633,-0.00965510851572633,E0,bcc,-6.116236 +9,Tetra,allKp,DMol3,Mo,PBE,-6.1168265862446205,5.84244721429104e-06,25.0,1.0,0.003753355459451525,-0.003753355459451525,E0,bcc,-6.1165970000000005 +10,Tetra,allKp,DMol3,Mo,PBE,-6.1168265862446205,5.84244721429104e-06,27.0,1.0,0.00545358348674592,-0.00545358348674592,E0,bcc,-6.116493 +11,Tetra,allKp,DMol3,Mo,PBE,-6.1168265862446205,5.84244721429104e-06,29.0,1.0,0.0026089712103289373,-0.0026089712103289373,E0,bcc,-6.116667 +12,Tetra,allKp,DMol3,Mo,PBE,-6.1168265862446205,5.84244721429104e-06,31.0,1.0,0.002837848060144742,-0.002837848060144742,E0,bcc,-6.1166529999999995 +13,Tetra,allKp,DMol3,Mo,PBE,-6.1168265862446205,5.84244721429104e-06,33.0,1.0,0.002412791053321143,-0.002412791053321143,E0,bcc,-6.116679 +14,Tetra,allKp,DMol3,Mo,PBE,-6.1168265862446205,5.84244721429104e-06,35.0,1.0,0.002102172471412707,-0.002102172471412707,E0,bcc,-6.116698 +15,Tetra,allKp,DMol3,Mo,PBE,-6.1168265862446205,5.84244721429104e-06,37.0,1.0,0.002363746014080085,-0.002363746014080085,E0,bcc,-6.116682 +16,Tetra,allKp,DMol3,Mo,PBE,-6.1168265862446205,5.84244721429104e-06,39.0,1.0,0.0010068332615311775,-0.0010068332615311775,E0,bcc,-6.116765 +17,Tetra,allKp,DMol3,Mo,PBE,-6.1168265862446205,5.84244721429104e-06,41.0,1.0,0.001644418771766576,-0.001644418771766576,E0,bcc,-6.116726 +18,Tetra,allKp,DMol3,Mo,PBE,-6.1168265862446205,5.84244721429104e-06,43.0,1.0,0.0007289113724597934,-0.0007289113724597934,E0,bcc,-6.116782 +19,Tetra,allKp,DMol3,Mo,PBE,-6.1168265862446205,5.84244721429104e-06,45.0,1.0,0.0011539683792833927,-0.0011539683792833927,E0,bcc,-6.116756 +20,Tetra,allKp,DMol3,Mo,PBE,-6.1168265862446205,5.84244721429104e-06,47.0,1.0,0.0008760464901974884,-0.0008760464901974884,E0,bcc,-6.116773 +21,Tetra,allKp,DMol3,Mo,PBE,-6.1168265862446205,5.84244721429104e-06,49.0,1.0,0.0007452597188783197,-0.0007452597188783197,E0,bcc,-6.116781 +22,Tetra,allKp,DMol3,Mo,PBE,-6.1168265862446205,5.84244721429104e-06,51.0,1.0,0.0009087431830345408,-0.0009087431830345408,E0,bcc,-6.116771 +23,Tetra,allKp,DMol3,Mo,PBE,-6.1168265862446205,5.84244721429104e-06,53.0,1.0,0.00030385436563619466,-0.00030385436563619466,E0,bcc,-6.116808 +24,Tetra,allKp,DMol3,Mo,PBE,-6.1168265862446205,5.84244721429104e-06,55.0,1.0,0.0007452597188783197,-0.0007452597188783197,E0,bcc,-6.116781 +25,Tetra,allKp,DMol3,Mo,PBE,-6.1168265862446205,5.84244721429104e-06,57.0,1.0,0.00030385436563619466,-0.00030385436563619466,E0,bcc,-6.116808 +26,Tetra,allKp,DMol3,Mo,PBE,-6.1168265862446205,5.84244721429104e-06,59.0,1.0,0.0005000345226294679,-0.0005000345226294679,E0,bcc,-6.116796 +0,Tetra,allKp,DMol3,Mo,PBE,16.0040047856805,2.34691766247531e-05,7.0,1.0,0.10869288376534232,0.10869288376534232,v0,bcc,16.0214 +1,Tetra,allKp,DMol3,Mo,PBE,16.0040047856805,2.34691766247531e-05,9.0,1.0,0.021839623058768864,0.021839623058768864,v0,bcc,16.0075 +2,Tetra,allKp,DMol3,Mo,PBE,16.0040047856805,2.34691766247531e-05,11.0,1.0,0.06995258042859764,0.06995258042859764,v0,bcc,16.0152 +3,Tetra,allKp,DMol3,Mo,PBE,16.0040047856805,2.34691766247531e-05,13.0,1.0,0.005593689401417158,0.005593689401417158,v0,bcc,16.0049 +4,Tetra,allKp,DMol3,Mo,PBE,16.0040047856805,2.34691766247531e-05,15.0,1.0,0.0031541210294628217,-0.0031541210294628217,v0,bcc,16.0035 +5,Tetra,allKp,DMol3,Mo,PBE,16.0040047856805,2.34691766247531e-05,17.0,1.0,0.009967594616868244,0.009967594616868244,v0,bcc,16.0056 +6,Tetra,allKp,DMol3,Mo,PBE,16.0040047856805,2.34691766247531e-05,19.0,1.0,0.005028651836075203,-0.005028651836075203,v0,bcc,16.0032 +7,Tetra,allKp,DMol3,Mo,PBE,16.0040047856805,2.34691766247531e-05,21.0,1.0,0.003719158594804776,0.003719158594804776,v0,bcc,16.0046 +8,Tetra,allKp,DMol3,Mo,PBE,16.0040047856805,2.34691766247531e-05,23.0,1.0,0.006218533003621286,0.006218533003621286,v0,bcc,16.005 +9,Tetra,allKp,DMol3,Mo,PBE,16.0040047856805,2.34691766247531e-05,25.0,1.0,0.0012795902228504405,-0.0012795902228504405,v0,bcc,16.0038 +10,Tetra,allKp,DMol3,Mo,PBE,16.0040047856805,2.34691766247531e-05,27.0,1.0,0.002469471390396522,0.002469471390396522,v0,bcc,16.0044 +11,Tetra,allKp,DMol3,Mo,PBE,16.0040047856805,2.34691766247531e-05,29.0,1.0,0.0005949405837841402,0.0005949405837841402,v0,bcc,16.0041 +12,Tetra,allKp,DMol3,Mo,PBE,16.0040047856805,2.34691766247531e-05,31.0,1.0,0.0005949405837841402,0.0005949405837841402,v0,bcc,16.0041 +13,Tetra,allKp,DMol3,Mo,PBE,16.0040047856805,2.34691766247531e-05,33.0,1.0,0.0005949405837841402,0.0005949405837841402,v0,bcc,16.0041 +14,Tetra,allKp,DMol3,Mo,PBE,16.0040047856805,2.34691766247531e-05,35.0,1.0,2.9903018419986963e-05,-2.9903018419986963e-05,v0,bcc,16.004 +15,Tetra,allKp,DMol3,Mo,PBE,16.0040047856805,2.34691766247531e-05,37.0,1.0,0.0005949405837841402,0.0005949405837841402,v0,bcc,16.0041 +16,Tetra,allKp,DMol3,Mo,PBE,16.0040047856805,2.34691766247531e-05,39.0,1.0,2.9903018419986963e-05,-2.9903018419986963e-05,v0,bcc,16.004 +17,Tetra,allKp,DMol3,Mo,PBE,16.0040047856805,2.34691766247531e-05,41.0,1.0,0.0005949405837841402,0.0005949405837841402,v0,bcc,16.0041 +18,Tetra,allKp,DMol3,Mo,PBE,16.0040047856805,2.34691766247531e-05,43.0,1.0,2.9903018419986963e-05,-2.9903018419986963e-05,v0,bcc,16.004 +19,Tetra,allKp,DMol3,Mo,PBE,16.0040047856805,2.34691766247531e-05,45.0,1.0,2.9903018419986963e-05,-2.9903018419986963e-05,v0,bcc,16.004 +20,Tetra,allKp,DMol3,Mo,PBE,16.0040047856805,2.34691766247531e-05,47.0,1.0,0.0006547466206241143,-0.0006547466206241143,v0,bcc,16.0039 +21,Tetra,allKp,DMol3,Mo,PBE,16.0040047856805,2.34691766247531e-05,49.0,1.0,0.0005949405837841402,0.0005949405837841402,v0,bcc,16.0041 +22,Tetra,allKp,DMol3,Mo,PBE,16.0040047856805,2.34691766247531e-05,51.0,1.0,2.9903018419986963e-05,-2.9903018419986963e-05,v0,bcc,16.004 +23,Tetra,allKp,DMol3,Mo,PBE,16.0040047856805,2.34691766247531e-05,53.0,1.0,2.9903018419986963e-05,-2.9903018419986963e-05,v0,bcc,16.004 +24,Tetra,allKp,DMol3,Mo,PBE,16.0040047856805,2.34691766247531e-05,55.0,1.0,0.0005949405837841402,0.0005949405837841402,v0,bcc,16.0041 +25,Tetra,allKp,DMol3,Mo,PBE,16.0040047856805,2.34691766247531e-05,57.0,1.0,2.9903018419986963e-05,-2.9903018419986963e-05,v0,bcc,16.004 +26,Tetra,allKp,DMol3,Mo,PBE,16.0040047856805,2.34691766247531e-05,59.0,1.0,2.9903018419986963e-05,-2.9903018419986963e-05,v0,bcc,16.004 +0,Tetra,allKp,DMol3,Mo,PBE,4.52701688141053,0.000337860028275711,7.0,1.0,1.3073536092277462,1.3073536092277462,dB,bcc,4.586201 +1,Tetra,allKp,DMol3,Mo,PBE,4.52701688141053,0.000337860028275711,9.0,1.0,0.4373104653257204,0.4373104653257204,dB,bcc,4.546814 +2,Tetra,allKp,DMol3,Mo,PBE,4.52701688141053,0.000337860028275711,11.0,1.0,1.400699027010765,-1.400699027010765,dB,bcc,4.463607 +3,Tetra,allKp,DMol3,Mo,PBE,4.52701688141053,0.000337860028275711,13.0,1.0,0.4229301345901841,0.4229301345901841,dB,bcc,4.546163 +4,Tetra,allKp,DMol3,Mo,PBE,4.52701688141053,0.000337860028275711,15.0,1.0,0.25396677084817576,0.25396677084817576,dB,bcc,4.538514 +5,Tetra,allKp,DMol3,Mo,PBE,4.52701688141053,0.000337860028275711,17.0,1.0,0.16390222534840804,-0.16390222534840804,dB,bcc,4.519597 +6,Tetra,allKp,DMol3,Mo,PBE,4.52701688141053,0.000337860028275711,19.0,1.0,0.4554460283577604,0.4554460283577604,dB,bcc,4.547635 +7,Tetra,allKp,DMol3,Mo,PBE,4.52701688141053,0.000337860028275711,21.0,1.0,0.08239159491201307,-0.08239159491201307,dB,bcc,4.523287 +8,Tetra,allKp,DMol3,Mo,PBE,4.52701688141053,0.000337860028275711,23.0,1.0,0.2021614155694961,-0.2021614155694961,dB,bcc,4.5178650000000005 +9,Tetra,allKp,DMol3,Mo,PBE,4.52701688141053,0.000337860028275711,25.0,1.0,0.053879158248459534,0.053879158248459534,dB,bcc,4.529456 +10,Tetra,allKp,DMol3,Mo,PBE,4.52701688141053,0.000337860028275711,27.0,1.0,0.005320974426211596,-0.005320974426211596,dB,bcc,4.526776 +11,Tetra,allKp,DMol3,Mo,PBE,4.52701688141053,0.000337860028275711,29.0,1.0,0.026747888118197574,-0.026747888118197574,dB,bcc,4.525805999999998 +12,Tetra,allKp,DMol3,Mo,PBE,4.52701688141053,0.000337860028275711,31.0,1.0,0.011732198120383787,0.011732198120383787,dB,bcc,4.527548 +13,Tetra,allKp,DMol3,Mo,PBE,4.52701688141053,0.000337860028275711,33.0,1.0,0.019220573111721883,0.019220573111721883,dB,bcc,4.5278870000000015 +14,Tetra,allKp,DMol3,Mo,PBE,4.52701688141053,0.000337860028275711,35.0,1.0,0.04265764056240458,0.04265764056240458,dB,bcc,4.5289480000000015 +15,Tetra,allKp,DMol3,Mo,PBE,4.52701688141053,0.000337860028275711,37.0,1.0,0.007353217786675308,-0.007353217786675308,dB,bcc,4.5266839999999995 +16,Tetra,allKp,DMol3,Mo,PBE,4.52701688141053,0.000337860028275711,39.0,1.0,0.009965029980829652,0.009965029980829652,dB,bcc,4.527468 +17,Tetra,allKp,DMol3,Mo,PBE,4.52701688141053,0.000337860028275711,41.0,1.0,0.0019191757575875426,-0.0019191757575875426,dB,bcc,4.52693 +18,Tetra,allKp,DMol3,Mo,PBE,4.52701688141053,0.000337860028275711,43.0,1.0,0.00428276314422256,-0.00428276314422256,dB,bcc,4.526823 +19,Tetra,allKp,DMol3,Mo,PBE,4.52701688141053,0.000337860028275711,45.0,1.0,0.025206855184395784,0.025206855184395784,dB,bcc,4.528158 +20,Tetra,allKp,DMol3,Mo,PBE,4.52701688141053,0.000337860028275711,47.0,1.0,0.07362726220786125,0.07362726220786125,dB,bcc,4.53035 +21,Tetra,allKp,DMol3,Mo,PBE,4.52701688141053,0.000337860028275711,49.0,1.0,0.004067106315105985,0.004067106315105985,dB,bcc,4.527201 +22,Tetra,allKp,DMol3,Mo,PBE,4.52701688141053,0.000337860028275711,51.0,1.0,0.016017580858765288,0.016017580858765288,dB,bcc,4.527742 +23,Tetra,allKp,DMol3,Mo,PBE,4.52701688141053,0.000337860028275711,53.0,1.0,0.02642178328032453,0.02642178328032453,dB,bcc,4.528213 +24,Tetra,allKp,DMol3,Mo,PBE,4.52701688141053,0.000337860028275711,55.0,1.0,0.004067106315105985,0.004067106315105985,dB,bcc,4.527201 +25,Tetra,allKp,DMol3,Mo,PBE,4.52701688141053,0.000337860028275711,57.0,1.0,0.0009251436790932463,-0.0009251436790932463,dB,bcc,4.526975 +26,Tetra,allKp,DMol3,Mo,PBE,4.52701688141053,0.000337860028275711,59.0,1.0,0.002454565387783437,0.002454565387783437,dB,bcc,4.527128 +0,Tetra,allKp,DMol3,Mo,PBE,236.722804089887,0.0113360760198147,7.0,1.0,0.7818161401908149,-0.7818161401908149,B,fcc,234.872067 +1,Tetra,allKp,DMol3,Mo,PBE,236.722804089887,0.0113360760198147,9.0,1.0,0.915982268142478,0.915982268142478,B,fcc,238.89114300000003 +2,Tetra,allKp,DMol3,Mo,PBE,236.722804089887,0.0113360760198147,11.0,1.0,1.3154951851214804,-1.3154951851214804,B,fcc,233.60872700000002 +3,Tetra,allKp,DMol3,Mo,PBE,236.722804089887,0.0113360760198147,13.0,1.0,0.17922358241662215,-0.17922358241662215,B,fcc,236.29854100000003 +4,Tetra,allKp,DMol3,Mo,PBE,236.722804089887,0.0113360760198147,15.0,1.0,0.26565751133726845,0.26565751133726845,B,fcc,237.35167599999997 +5,Tetra,allKp,DMol3,Mo,PBE,236.722804089887,0.0113360760198147,17.0,1.0,0.08143360368432556,0.08143360368432556,B,fcc,236.915576 +6,Tetra,allKp,DMol3,Mo,PBE,236.722804089887,0.0113360760198147,19.0,1.0,0.08882410417593938,0.08882410417593938,B,fcc,236.93307099999998 +7,Tetra,allKp,DMol3,Mo,PBE,236.722804089887,0.0113360760198147,21.0,1.0,0.048119609906175635,-0.048119609906175635,B,fcc,236.608894 +8,Tetra,allKp,DMol3,Mo,PBE,236.722804089887,0.0113360760198147,23.0,1.0,0.03981876196904515,-0.03981876196904515,B,fcc,236.628544 +9,Tetra,allKp,DMol3,Mo,PBE,236.722804089887,0.0113360760198147,25.0,1.0,0.0919598392516231,0.0919598392516231,B,fcc,236.940494 +10,Tetra,allKp,DMol3,Mo,PBE,236.722804089887,0.0113360760198147,27.0,1.0,0.0490150961835206,0.0490150961835206,B,fcc,236.838834 +11,Tetra,allKp,DMol3,Mo,PBE,236.722804089887,0.0113360760198147,29.0,1.0,0.06158464989187225,0.06158464989187225,B,fcc,236.86858900000001 +12,Tetra,allKp,DMol3,Mo,PBE,236.722804089887,0.0113360760198147,31.0,1.0,0.020554035794763763,-0.020554035794763763,B,fcc,236.674148 +13,Tetra,allKp,DMol3,Mo,PBE,236.722804089887,0.0113360760198147,33.0,1.0,0.03177721318492751,0.03177721318492751,B,fcc,236.798028 +14,Tetra,allKp,DMol3,Mo,PBE,236.722804089887,0.0113360760198147,35.0,1.0,0.06826376982744463,0.06826376982744463,B,fcc,236.8844 +15,Tetra,allKp,DMol3,Mo,PBE,236.722804089887,0.0113360760198147,37.0,1.0,0.037092788852584636,-0.037092788852584636,B,fcc,236.63499700000003 +16,Tetra,allKp,DMol3,Mo,PBE,236.722804089887,0.0113360760198147,39.0,1.0,0.04113034673077618,0.04113034673077618,B,fcc,236.820169 +17,Tetra,allKp,DMol3,Mo,PBE,236.722804089887,0.0113360760198147,41.0,1.0,0.04050049613158292,0.04050049613158292,B,fcc,236.81867799999998 +18,Tetra,allKp,DMol3,Mo,PBE,236.722804089887,0.0113360760198147,43.0,1.0,0.019687621590222616,-0.019687621590222616,B,fcc,236.67619900000003 +19,Tetra,allKp,DMol3,Mo,PBE,236.722804089887,0.0113360760198147,45.0,1.0,0.031329432074835184,0.031329432074835184,B,fcc,236.79696800000002 +20,Tetra,allKp,DMol3,Mo,PBE,236.722804089887,0.0113360760198147,47.0,1.0,0.010712491435075184,0.010712491435075184,B,fcc,236.74816299999998 +21,Tetra,allKp,DMol3,Mo,PBE,236.722804089887,0.0113360760198147,49.0,1.0,0.0011228702267303491,-0.0011228702267303491,B,fcc,236.720146 +22,Tetra,allKp,DMol3,Mo,PBE,236.722804089887,0.0113360760198147,51.0,1.0,0.020239668204840102,0.020239668204840102,B,fcc,236.77071600000002 +23,Tetra,allKp,DMol3,Mo,PBE,236.722804089887,0.0113360760198147,53.0,1.0,0.0021629052201792877,-0.0021629052201792877,B,fcc,236.717684 +24,Tetra,allKp,DMol3,Mo,PBE,236.722804089887,0.0113360760198147,55.0,1.0,0.01193628565765888,0.01193628565765888,B,fcc,236.75106 +25,Tetra,allKp,DMol3,Mo,PBE,236.722804089887,0.0113360760198147,57.0,1.0,0.0054573999166110995,0.0054573999166110995,B,fcc,236.735723 +26,Tetra,allKp,DMol3,Mo,PBE,236.722804089887,0.0113360760198147,59.0,1.0,0.002762686990860403,0.002762686990860403,B,fcc,236.729344 +0,Tetra,allKp,DMol3,Mo,PBE,-5.7007252337213705,6.62243380766543e-06,7.0,1.0,0.3632830110127931,0.3632830110127931,E0,fcc,-5.721435 +1,Tetra,allKp,DMol3,Mo,PBE,-5.7007252337213705,6.62243380766543e-06,9.0,1.0,0.265769102306668,0.265769102306668,E0,fcc,-5.7158760000000015 +2,Tetra,allKp,DMol3,Mo,PBE,-5.7007252337213705,6.62243380766543e-06,11.0,1.0,0.012616530211207632,-0.012616530211207632,E0,fcc,-5.700006 +3,Tetra,allKp,DMol3,Mo,PBE,-5.7007252337213705,6.62243380766543e-06,13.0,1.0,0.07824910157471053,0.07824910157471053,E0,fcc,-5.705186 +4,Tetra,allKp,DMol3,Mo,PBE,-5.7007252337213705,6.62243380766543e-06,15.0,1.0,0.03571065426179643,0.03571065426179643,E0,fcc,-5.702761 +5,Tetra,allKp,DMol3,Mo,PBE,-5.7007252337213705,6.62243380766543e-06,17.0,1.0,0.020414354856920787,0.020414354856920787,E0,fcc,-5.7018889999999995 +6,Tetra,allKp,DMol3,Mo,PBE,-5.7007252337213705,6.62243380766543e-06,19.0,1.0,0.026378508294598656,0.026378508294598656,E0,fcc,-5.702229 +7,Tetra,allKp,DMol3,Mo,PBE,-5.7007252337213705,6.62243380766543e-06,21.0,1.0,0.009696420296842277,0.009696420296842277,E0,fcc,-5.701278 +8,Tetra,allKp,DMol3,Mo,PBE,-5.7007252337213705,6.62243380766543e-06,23.0,1.0,0.011625999350200398,0.011625999350200398,E0,fcc,-5.701388 +9,Tetra,allKp,DMol3,Mo,PBE,-5.7007252337213705,6.62243380766543e-06,25.0,1.0,0.011608457722455627,0.011608457722455627,E0,fcc,-5.701387 +10,Tetra,allKp,DMol3,Mo,PBE,-5.7007252337213705,6.62243380766543e-06,27.0,1.0,0.0063985942783481905,0.0063985942783481905,E0,fcc,-5.70109 +11,Tetra,allKp,DMol3,Mo,PBE,-5.7007252337213705,6.62243380766543e-06,29.0,1.0,0.008784255653428687,0.008784255653428687,E0,fcc,-5.701226 +12,Tetra,allKp,DMol3,Mo,PBE,-5.7007252337213705,6.62243380766543e-06,31.0,1.0,0.0043637654584435465,0.0043637654584435465,E0,fcc,-5.7009739999999995 +13,Tetra,allKp,DMol3,Mo,PBE,-5.7007252337213705,6.62243380766543e-06,33.0,1.0,0.004048016158788396,0.004048016158788396,E0,fcc,-5.700956 +14,Tetra,allKp,DMol3,Mo,PBE,-5.7007252337213705,6.62243380766543e-06,35.0,1.0,0.005346096612882958,0.005346096612882958,E0,fcc,-5.70103 +15,Tetra,allKp,DMol3,Mo,PBE,-5.7007252337213705,6.62243380766543e-06,37.0,1.0,0.002223686871945638,0.002223686871945638,E0,fcc,-5.700851999999999 +16,Tetra,allKp,DMol3,Mo,PBE,-5.7007252337213705,6.62243380766543e-06,39.0,1.0,0.0034516008150299576,0.0034516008150299576,E0,fcc,-5.700922 +17,Tetra,allKp,DMol3,Mo,PBE,-5.7007252337213705,6.62243380766543e-06,41.0,1.0,0.003083226632109336,0.003083226632109336,E0,fcc,-5.700901 +18,Tetra,allKp,DMol3,Mo,PBE,-5.7007252337213705,6.62243380766543e-06,43.0,1.0,0.001486938506135555,0.001486938506135555,E0,fcc,-5.70081 +19,Tetra,allKp,DMol3,Mo,PBE,-5.7007252337213705,6.62243380766543e-06,45.0,1.0,0.0023289366385233217,0.0023289366385233217,E0,fcc,-5.700858 +20,Tetra,allKp,DMol3,Mo,PBE,-5.7007252337213705,6.62243380766543e-06,47.0,1.0,0.001767604550270004,0.001767604550270004,E0,fcc,-5.700826 +21,Tetra,allKp,DMol3,Mo,PBE,-5.7007252337213705,6.62243380766543e-06,49.0,1.0,0.00132906385632356,0.00132906385632356,E0,fcc,-5.700801 +22,Tetra,allKp,DMol3,Mo,PBE,-5.7007252337213705,6.62243380766543e-06,51.0,1.0,0.0016448131559631302,0.0016448131559631302,E0,fcc,-5.700819 +23,Tetra,allKp,DMol3,Mo,PBE,-5.7007252337213705,6.62243380766543e-06,53.0,1.0,0.0009606896734029383,0.0009606896734029383,E0,fcc,-5.70078 +24,Tetra,allKp,DMol3,Mo,PBE,-5.7007252337213705,6.62243380766543e-06,55.0,1.0,0.0010308561844287606,0.0010308561844287606,E0,fcc,-5.700784 +25,Tetra,allKp,DMol3,Mo,PBE,-5.7007252337213705,6.62243380766543e-06,57.0,1.0,0.0009782313011632892,0.0009782313011632892,E0,fcc,-5.700781 +26,Tetra,allKp,DMol3,Mo,PBE,-5.7007252337213705,6.62243380766543e-06,59.0,1.0,0.0007677317680702423,0.0007677317680702423,E0,fcc,-5.700769 +0,Tetra,allKp,DMol3,Mo,PBE,16.1706748907257,8.362522805005799e-05,7.0,1.0,0.1392960369713465,0.1392960369713465,v0,fcc,16.1932 +1,Tetra,allKp,DMol3,Mo,PBE,16.1706748907257,8.362522805005799e-05,9.0,1.0,0.20453624198869808,-0.20453624198869808,v0,fcc,16.1376 +2,Tetra,allKp,DMol3,Mo,PBE,16.1706748907257,8.362522805005799e-05,11.0,1.0,0.023962455196741717,-0.023962455196741717,v0,fcc,16.1668 +3,Tetra,allKp,DMol3,Mo,PBE,16.1706748907257,8.362522805005799e-05,13.0,1.0,0.04684338023543956,-0.04684338023543956,v0,fcc,16.1631 +4,Tetra,allKp,DMol3,Mo,PBE,16.1706748907257,8.362522805005799e-05,15.0,1.0,0.027983428674928704,0.027983428674928704,v0,fcc,16.1752 +5,Tetra,allKp,DMol3,Mo,PBE,16.1706748907257,8.362522805005799e-05,17.0,1.0,0.01283119436708236,-0.01283119436708236,v0,fcc,16.1686 +6,Tetra,allKp,DMol3,Mo,PBE,16.1706748907257,8.362522805005799e-05,19.0,1.0,0.03694892616464834,-0.03694892616464834,v0,fcc,16.1647 +7,Tetra,allKp,DMol3,Mo,PBE,16.1706748907257,8.362522805005799e-05,21.0,1.0,0.0020104867390934953,0.0020104867390934953,v0,fcc,16.171 +8,Tetra,allKp,DMol3,Mo,PBE,16.1706748907257,8.362522805005799e-05,23.0,1.0,0.0026288901185165733,0.0026288901185165733,v0,fcc,16.1711 +9,Tetra,allKp,DMol3,Mo,PBE,16.1706748907257,8.362522805005799e-05,25.0,1.0,0.00417354705513729,-0.00417354705513729,v0,fcc,16.17 +10,Tetra,allKp,DMol3,Mo,PBE,16.1706748907257,8.362522805005799e-05,27.0,1.0,0.01283119436708236,-0.01283119436708236,v0,fcc,16.1686 +11,Tetra,allKp,DMol3,Mo,PBE,16.1706748907257,8.362522805005799e-05,29.0,1.0,0.0038656968773627303,0.0038656968773627303,v0,fcc,16.1713 +12,Tetra,allKp,DMol3,Mo,PBE,16.1706748907257,8.362522805005799e-05,31.0,1.0,0.002936740296291133,-0.002936740296291133,v0,fcc,16.1702 +13,Tetra,allKp,DMol3,Mo,PBE,16.1706748907257,8.362522805005799e-05,33.0,1.0,0.004791950434582339,-0.004791950434582339,v0,fcc,16.1699 +14,Tetra,allKp,DMol3,Mo,PBE,16.1706748907257,8.362522805005799e-05,35.0,1.0,0.0020104867390934953,0.0020104867390934953,v0,fcc,16.171 +15,Tetra,allKp,DMol3,Mo,PBE,16.1706748907257,8.362522805005799e-05,37.0,1.0,0.002936740296291133,-0.002936740296291133,v0,fcc,16.1702 +16,Tetra,allKp,DMol3,Mo,PBE,16.1706748907257,8.362522805005799e-05,39.0,1.0,0.0035551436757142118,-0.0035551436757142118,v0,fcc,16.1701 +17,Tetra,allKp,DMol3,Mo,PBE,16.1706748907257,8.362522805005799e-05,41.0,1.0,0.0020104867390934953,0.0020104867390934953,v0,fcc,16.171 +18,Tetra,allKp,DMol3,Mo,PBE,16.1706748907257,8.362522805005799e-05,43.0,1.0,0.002936740296291133,-0.002936740296291133,v0,fcc,16.1702 +19,Tetra,allKp,DMol3,Mo,PBE,16.1706748907257,8.362522805005799e-05,45.0,1.0,0.0010815301580218977,-0.0010815301580218977,v0,fcc,16.1705 +20,Tetra,allKp,DMol3,Mo,PBE,16.1706748907257,8.362522805005799e-05,47.0,1.0,0.00015527660082425947,0.00015527660082425947,v0,fcc,16.1707 +21,Tetra,allKp,DMol3,Mo,PBE,16.1706748907257,8.362522805005799e-05,49.0,1.0,0.0023183369168680553,-0.0023183369168680553,v0,fcc,16.1703 +22,Tetra,allKp,DMol3,Mo,PBE,16.1706748907257,8.362522805005799e-05,51.0,1.0,0.0007736799802473379,0.0007736799802473379,v0,fcc,16.1708 +23,Tetra,allKp,DMol3,Mo,PBE,16.1706748907257,8.362522805005799e-05,53.0,1.0,0.0010815301580218977,-0.0010815301580218977,v0,fcc,16.1705 +24,Tetra,allKp,DMol3,Mo,PBE,16.1706748907257,8.362522805005799e-05,55.0,1.0,0.00046312677859881916,-0.00046312677859881916,v0,fcc,16.1706 +25,Tetra,allKp,DMol3,Mo,PBE,16.1706748907257,8.362522805005799e-05,57.0,1.0,0.0007736799802473379,0.0007736799802473379,v0,fcc,16.1708 +26,Tetra,allKp,DMol3,Mo,PBE,16.1706748907257,8.362522805005799e-05,59.0,1.0,0.0010815301580218977,-0.0010815301580218977,v0,fcc,16.1705 +0,Tetra,allKp,DMol3,Mo,PBE,4.28819262618339,0.0017626762091053898,7.0,1.0,32.46443776063369,-32.46443776063369,dB,fcc,2.896055 +1,Tetra,allKp,DMol3,Mo,PBE,4.28819262618339,0.0017626762091053898,9.0,1.0,6.943470123020461,6.943470123020461,dB,fcc,4.585942 +2,Tetra,allKp,DMol3,Mo,PBE,4.28819262618339,0.0017626762091053898,11.0,1.0,1.6815855179427737,-1.6815855179427737,dB,fcc,4.216083 +3,Tetra,allKp,DMol3,Mo,PBE,4.28819262618339,0.0017626762091053898,13.0,1.0,0.15872948761277453,-0.15872948761277453,dB,fcc,4.281386 +4,Tetra,allKp,DMol3,Mo,PBE,4.28819262618339,0.0017626762091053898,15.0,1.0,0.5990082168079215,-0.5990082168079215,dB,fcc,4.262506 +5,Tetra,allKp,DMol3,Mo,PBE,4.28819262618339,0.0017626762091053898,17.0,1.0,0.8076042566728809,-0.8076042566728809,dB,fcc,4.253561 +6,Tetra,allKp,DMol3,Mo,PBE,4.28819262618339,0.0017626762091053898,19.0,1.0,1.3049174487857262,1.3049174487857262,dB,fcc,4.34415 +7,Tetra,allKp,DMol3,Mo,PBE,4.28819262618339,0.0017626762091053898,21.0,1.0,0.3906394902674658,0.3906394902674658,dB,fcc,4.304944 +8,Tetra,allKp,DMol3,Mo,PBE,4.28819262618339,0.0017626762091053898,23.0,1.0,0.5884443256889854,-0.5884443256889854,dB,fcc,4.2629589999999995 +9,Tetra,allKp,DMol3,Mo,PBE,4.28819262618339,0.0017626762091053898,25.0,1.0,0.1817869320751206,0.1817869320751206,dB,fcc,4.2959879999999995 +10,Tetra,allKp,DMol3,Mo,PBE,4.28819262618339,0.0017626762091053898,27.0,1.0,0.7875899419814715,0.7875899419814715,dB,fcc,4.3219660000000015 +11,Tetra,allKp,DMol3,Mo,PBE,4.28819262618339,0.0017626762091053898,29.0,1.0,0.4381479056856799,-0.4381479056856799,dB,fcc,4.269404 +12,Tetra,allKp,DMol3,Mo,PBE,4.28819262618339,0.0017626762091053898,31.0,1.0,0.2354692220437082,0.2354692220437082,dB,fcc,4.29829 +13,Tetra,allKp,DMol3,Mo,PBE,4.28819262618339,0.0017626762091053898,33.0,1.0,0.006444995379231229,0.006444995379231229,dB,fcc,4.288469 +14,Tetra,allKp,DMol3,Mo,PBE,4.28819262618339,0.0017626762091053898,35.0,1.0,0.1492849491951935,-0.1492849491951935,dB,fcc,4.281791 +15,Tetra,allKp,DMol3,Mo,PBE,4.28819262618339,0.0017626762091053898,37.0,1.0,0.2049435410841509,0.2049435410841509,dB,fcc,4.296981 +16,Tetra,allKp,DMol3,Mo,PBE,4.28819262618339,0.0017626762091053898,39.0,1.0,0.15170432822651156,0.15170432822651156,dB,fcc,4.294698 +17,Tetra,allKp,DMol3,Mo,PBE,4.28819262618339,0.0017626762091053898,41.0,1.0,0.19725387641734912,-0.19725387641734912,dB,fcc,4.2797339999999995 +18,Tetra,allKp,DMol3,Mo,PBE,4.28819262618339,0.0017626762091053898,43.0,1.0,0.16947405236033924,0.16947405236033924,dB,fcc,4.29546 +19,Tetra,allKp,DMol3,Mo,PBE,4.28819262618339,0.0017626762091053898,45.0,1.0,0.003955656804090135,-0.003955656804090135,dB,fcc,4.288023 +20,Tetra,allKp,DMol3,Mo,PBE,4.28819262618339,0.0017626762091053898,47.0,1.0,0.08960945830481956,-0.08960945830481956,dB,fcc,4.28435 +21,Tetra,allKp,DMol3,Mo,PBE,4.28819262618339,0.0017626762091053898,49.0,1.0,0.13454092013924687,0.13454092013924687,dB,fcc,4.2939620000000005 +22,Tetra,allKp,DMol3,Mo,PBE,4.28819262618339,0.0017626762091053898,51.0,1.0,0.12766745015049796,-0.12766745015049796,dB,fcc,4.282718 +23,Tetra,allKp,DMol3,Mo,PBE,4.28819262618339,0.0017626762091053898,53.0,1.0,0.03424225412925503,0.03424225412925503,dB,fcc,4.289661 +24,Tetra,allKp,DMol3,Mo,PBE,4.28819262618339,0.0017626762091053898,55.0,1.0,0.010391934836804036,-0.010391934836804036,dB,fcc,4.287747 +25,Tetra,allKp,DMol3,Mo,PBE,4.28819262618339,0.0017626762091053898,57.0,1.0,0.0786024900749352,-0.0786024900749352,dB,fcc,4.284822 +26,Tetra,allKp,DMol3,Mo,PBE,4.28819262618339,0.0017626762091053898,59.0,1.0,0.07115757342565114,0.07115757342565114,dB,fcc,4.291244 +0,Tetra,allKp,DMol3,Nb,PBE,171.732256669976,0.00350219857729355,7.0,1.0,0.16133641713476787,-0.16133641713476787,B,bcc,171.45519 +1,Tetra,allKp,DMol3,Nb,PBE,171.732256669976,0.00350219857729355,9.0,1.0,0.5615429207788356,0.5615429207788356,B,bcc,172.696607 +2,Tetra,allKp,DMol3,Nb,PBE,171.732256669976,0.00350219857729355,11.0,1.0,0.10107671871892754,0.10107671871892754,B,bcc,171.905838 +3,Tetra,allKp,DMol3,Nb,PBE,171.732256669976,0.00350219857729355,13.0,1.0,0.6820667780701236,-0.6820667780701236,B,bcc,170.560928 +4,Tetra,allKp,DMol3,Nb,PBE,171.732256669976,0.00350219857729355,15.0,1.0,0.017542033516676492,0.017542033516676492,B,bcc,171.762382 +5,Tetra,allKp,DMol3,Nb,PBE,171.732256669976,0.00350219857729355,17.0,1.0,0.10334556443701724,-0.10334556443701724,B,bcc,171.554779 +6,Tetra,allKp,DMol3,Nb,PBE,171.732256669976,0.00350219857729355,19.0,1.0,0.0419692091477433,-0.0419692091477433,B,bcc,171.66018200000005 +7,Tetra,allKp,DMol3,Nb,PBE,171.732256669976,0.00350219857729355,21.0,1.0,0.05453702862357202,-0.05453702862357202,B,bcc,171.638599 +8,Tetra,allKp,DMol3,Nb,PBE,171.732256669976,0.00350219857729355,23.0,1.0,0.0614716606088075,-0.0614716606088075,B,bcc,171.62669 +9,Tetra,allKp,DMol3,Nb,PBE,171.732256669976,0.00350219857729355,25.0,1.0,0.006308465390309535,-0.006308465390309535,B,bcc,171.721423 +10,Tetra,allKp,DMol3,Nb,PBE,171.732256669976,0.00350219857729355,27.0,1.0,0.023409504280408253,-0.023409504280408253,B,bcc,171.692055 +11,Tetra,allKp,DMol3,Nb,PBE,171.732256669976,0.00350219857729355,29.0,1.0,0.0034386842277298675,0.0034386842277298675,B,bcc,171.73816200000005 +12,Tetra,allKp,DMol3,Nb,PBE,171.732256669976,0.00350219857729355,31.0,1.0,0.03329990013809854,-0.03329990013809854,B,bcc,171.67507 +13,Tetra,allKp,DMol3,Nb,PBE,171.732256669976,0.00350219857729355,33.0,1.0,0.01071745656924862,0.01071745656924862,B,bcc,171.750662 +14,Tetra,allKp,DMol3,Nb,PBE,171.732256669976,0.00350219857729355,35.0,1.0,0.009334687779018084,-0.009334687779018084,B,bcc,171.716226 +15,Tetra,allKp,DMol3,Nb,PBE,171.732256669976,0.00350219857729355,37.0,1.0,0.005448987952205635,-0.005448987952205635,B,bcc,171.722899 +16,Tetra,allKp,DMol3,Nb,PBE,171.732256669976,0.00350219857729355,39.0,1.0,0.010448048796382873,-0.010448048796382873,B,bcc,171.714314 +17,Tetra,allKp,DMol3,Nb,PBE,171.732256669976,0.00350219857729355,41.0,1.0,0.005631248411641082,-0.005631248411641082,B,bcc,171.722586 +18,Tetra,allKp,DMol3,Nb,PBE,171.732256669976,0.00350219857729355,43.0,1.0,0.0006380105853554763,-0.0006380105853554763,B,bcc,171.73116100000001 +19,Tetra,allKp,DMol3,Nb,PBE,171.732256669976,0.00350219857729355,45.0,1.0,0.007347291778886516,-0.007347291778886516,B,bcc,171.719639 +20,Tetra,allKp,DMol3,Nb,PBE,171.732256669976,0.00350219857729355,47.0,1.0,0.009985701177256943,-0.009985701177256943,B,bcc,171.71510800000001 +21,Tetra,allKp,DMol3,Nb,PBE,171.732256669976,0.00350219857729355,49.0,1.0,0.0028552178368320266,0.0028552178368320266,B,bcc,171.73716000000005 +22,Tetra,allKp,DMol3,Nb,PBE,171.732256669976,0.00350219857729355,51.0,1.0,0.004849799413056658,-0.004849799413056658,B,bcc,171.723928 +23,Tetra,allKp,DMol3,Nb,PBE,171.732256669976,0.00350219857729355,53.0,1.0,0.0109010795869186,-0.0109010795869186,B,bcc,171.713536 +24,Tetra,allKp,DMol3,Nb,PBE,171.732256669976,0.00350219857729355,55.0,1.0,0.002466822544658402,0.002466822544658402,B,bcc,171.736493 +25,Tetra,allKp,DMol3,Nb,PBE,171.732256669976,0.00350219857729355,57.0,1.0,0.003395209548321304,-0.003395209548321304,B,bcc,171.726426 +26,Tetra,allKp,DMol3,Nb,PBE,171.732256669976,0.00350219857729355,59.0,1.0,0.0011230679741958786,-0.0011230679741958786,B,bcc,171.73032800000001 +0,Tetra,allKp,DMol3,Nb,PBE,-6.96161291208271,2.86757661187667e-06,7.0,2.0,0.8222532427498149,0.8222532427498149,E0,bcc,-7.018855 +1,Tetra,allKp,DMol3,Nb,PBE,-6.96161291208271,2.86757661187667e-06,9.0,2.0,0.18141037252112693,0.18141037252112693,E0,bcc,-6.974241999999999 +2,Tetra,allKp,DMol3,Nb,PBE,-6.96161291208271,2.86757661187667e-06,11.0,2.0,0.10119907564901363,0.10119907564901363,E0,bcc,-6.9686580000000005 +3,Tetra,allKp,DMol3,Nb,PBE,-6.96161291208271,2.86757661187667e-06,13.0,2.0,0.04917090278530142,0.04917090278530142,E0,bcc,-6.9650360000000004 +4,Tetra,allKp,DMol3,Nb,PBE,-6.96161291208271,2.86757661187667e-06,15.0,2.0,0.01715246067787912,0.01715246067787912,E0,bcc,-6.9628070000000015 +5,Tetra,allKp,DMol3,Nb,PBE,-6.96161291208271,2.86757661187667e-06,17.0,2.0,0.011248656413104992,0.011248656413104992,E0,bcc,-6.962396000000001 +6,Tetra,allKp,DMol3,Nb,PBE,-6.96161291208271,2.86757661187667e-06,19.0,2.0,0.0025006836703871087,0.0025006836703871087,E0,bcc,-6.9617869999999975 +7,Tetra,allKp,DMol3,Nb,PBE,-6.96161291208271,2.86757661187667e-06,21.0,2.0,2.999186130007483e-05,2.999186130007483e-05,E0,bcc,-6.961614999999999 +8,Tetra,allKp,DMol3,Nb,PBE,-6.96161291208271,2.86757661187667e-06,23.0,2.0,7.055954952388457e-05,-7.055954952388457e-05,E0,bcc,-6.961608 +9,Tetra,allKp,DMol3,Nb,PBE,-6.96161291208271,2.86757661187667e-06,25.0,2.0,0.0006595035272799794,-0.0006595035272799794,E0,bcc,-6.961567 +10,Tetra,allKp,DMol3,Nb,PBE,-6.96161291208271,2.86757661187667e-06,27.0,2.0,0.00037221378203403734,-0.00037221378203403734,E0,bcc,-6.961587 +11,Tetra,allKp,DMol3,Nb,PBE,-6.96161291208271,2.86757661187667e-06,29.0,2.0,0.00041530724383942815,-0.00041530724383942815,E0,bcc,-6.9615839999999976 +12,Tetra,allKp,DMol3,Nb,PBE,-6.96161291208271,2.86757661187667e-06,31.0,2.0,0.0006882325018211593,-0.0006882325018211593,E0,bcc,-6.9615649999999984 +13,Tetra,allKp,DMol3,Nb,PBE,-6.96161291208271,2.86757661187667e-06,33.0,2.0,8.492403677533717e-05,-8.492403677533717e-05,E0,bcc,-6.961607000000001 +14,Tetra,allKp,DMol3,Nb,PBE,-6.96161291208271,2.86757661187667e-06,35.0,2.0,0.00035784929475706834,-0.00035784929475706834,E0,bcc,-6.961588000000001 +15,Tetra,allKp,DMol3,Nb,PBE,-6.96161291208271,2.86757661187667e-06,37.0,2.0,0.00025729788393310897,-0.00025729788393310897,E0,bcc,-6.961595 +16,Tetra,allKp,DMol3,Nb,PBE,-6.96161291208271,2.86757661187667e-06,39.0,2.0,0.00027166237119731983,-0.00027166237119731983,E0,bcc,-6.961594 +17,Tetra,allKp,DMol3,Nb,PBE,-6.96161291208271,2.86757661187667e-06,41.0,2.0,0.00021420442214047648,-0.00021420442214047648,E0,bcc,-6.9615979999999995 +18,Tetra,allKp,DMol3,Nb,PBE,-6.96161291208271,2.86757661187667e-06,43.0,2.0,0.00011365301130375884,-0.00011365301130375884,E0,bcc,-6.9616050000000005 +19,Tetra,allKp,DMol3,Nb,PBE,-6.96161291208271,2.86757661187667e-06,45.0,2.0,0.000185475447624813,-0.000185475447624813,E0,bcc,-6.9616 +20,Tetra,allKp,DMol3,Nb,PBE,-6.96161291208271,2.86757661187667e-06,47.0,2.0,0.0001711109603733604,-0.0001711109603733604,E0,bcc,-6.961600999999999 +21,Tetra,allKp,DMol3,Nb,PBE,-6.96161291208271,2.86757661187667e-06,49.0,2.0,1.3101600479799452e-05,-1.3101600479799452e-05,E0,bcc,-6.961612 +22,Tetra,allKp,DMol3,Nb,PBE,-6.96161291208271,2.86757661187667e-06,51.0,2.0,0.00011365301130375884,-0.00011365301130375884,E0,bcc,-6.9616050000000005 +23,Tetra,allKp,DMol3,Nb,PBE,-6.96161291208271,2.86757661187667e-06,53.0,2.0,0.0001998399348762656,-0.0001998399348762656,E0,bcc,-6.9615990000000005 +24,Tetra,allKp,DMol3,Nb,PBE,-6.96161291208271,2.86757661187667e-06,55.0,2.0,1.2628868099278404e-06,1.2628868099278404e-06,E0,bcc,-6.9616130000000025 +25,Tetra,allKp,DMol3,Nb,PBE,-6.96161291208271,2.86757661187667e-06,57.0,2.0,0.00012801749856796967,-0.00012801749856796967,E0,bcc,-6.9616039999999995 +26,Tetra,allKp,DMol3,Nb,PBE,-6.96161291208271,2.86757661187667e-06,59.0,2.0,8.492403677533717e-05,-8.492403677533717e-05,E0,bcc,-6.961607000000001 +0,Tetra,allKp,DMol3,Nb,PBE,18.2367342763537,2.3662434471704604e-05,7.0,1.0,0.9729498366588984,-0.9729498366588984,v0,bcc,18.0593 +1,Tetra,allKp,DMol3,Nb,PBE,18.2367342763537,2.3662434471704604e-05,9.0,1.0,0.3204207259271664,-0.3204207259271664,v0,bcc,18.1783 +2,Tetra,allKp,DMol3,Nb,PBE,18.2367342763537,2.3662434471704604e-05,11.0,1.0,0.005843829438699595,0.005843829438699595,v0,bcc,18.2378 +3,Tetra,allKp,DMol3,Nb,PBE,18.2367342763537,2.3662434471704604e-05,13.0,1.0,0.10766333520119832,-0.10766333520119832,v0,bcc,18.2171 +4,Tetra,allKp,DMol3,Nb,PBE,18.2367342763537,2.3662434471704604e-05,15.0,1.0,0.009682235972406729,0.009682235972406729,v0,bcc,18.2385 +5,Tetra,allKp,DMol3,Nb,PBE,18.2367342763537,2.3662434471704604e-05,17.0,1.0,0.03528195485111709,-0.03528195485111709,v0,bcc,18.2303 +6,Tetra,allKp,DMol3,Nb,PBE,18.2367342763537,2.3662434471704604e-05,19.0,1.0,0.002005422904992463,0.002005422904992463,v0,bcc,18.2371 +7,Tetra,allKp,DMol3,Nb,PBE,18.2367342763537,2.3662434471704604e-05,21.0,1.0,0.007864765324579125,-0.007864765324579125,v0,bcc,18.2353 +8,Tetra,allKp,DMol3,Nb,PBE,18.2367342763537,2.3662434471704604e-05,23.0,1.0,0.002381327419263741,-0.002381327419263741,v0,bcc,18.2363 +9,Tetra,allKp,DMol3,Nb,PBE,18.2367342763537,2.3662434471704604e-05,25.0,1.0,0.0012846398382045602,-0.0012846398382045602,v0,bcc,18.2365 +10,Tetra,allKp,DMol3,Nb,PBE,18.2367342763537,2.3662434471704604e-05,27.0,1.0,0.004026358790852512,-0.004026358790852512,v0,bcc,18.236 +11,Tetra,allKp,DMol3,Nb,PBE,18.2367342763537,2.3662434471704604e-05,29.0,1.0,0.0009087353239138012,0.0009087353239138012,v0,bcc,18.2369 +12,Tetra,allKp,DMol3,Nb,PBE,18.2367342763537,2.3662434471704604e-05,31.0,1.0,0.0007362960476749699,-0.0007362960476749699,v0,bcc,18.2366 +13,Tetra,allKp,DMol3,Nb,PBE,18.2367342763537,2.3662434471704604e-05,33.0,1.0,0.0007362960476749699,-0.0007362960476749699,v0,bcc,18.2366 +14,Tetra,allKp,DMol3,Nb,PBE,18.2367342763537,2.3662434471704604e-05,35.0,1.0,0.0012846398382045602,-0.0012846398382045602,v0,bcc,18.2365 +15,Tetra,allKp,DMol3,Nb,PBE,18.2367342763537,2.3662434471704604e-05,37.0,1.0,0.0012846398382045602,-0.0012846398382045602,v0,bcc,18.2365 +16,Tetra,allKp,DMol3,Nb,PBE,18.2367342763537,2.3662434471704604e-05,39.0,1.0,0.0007362960476749699,-0.0007362960476749699,v0,bcc,18.2366 +17,Tetra,allKp,DMol3,Nb,PBE,18.2367342763537,2.3662434471704604e-05,41.0,1.0,0.00036039153338421077,0.00036039153338421077,v0,bcc,18.2368 +18,Tetra,allKp,DMol3,Nb,PBE,18.2367342763537,2.3662434471704604e-05,43.0,1.0,0.0007362960476749699,-0.0007362960476749699,v0,bcc,18.2366 +19,Tetra,allKp,DMol3,Nb,PBE,18.2367342763537,2.3662434471704604e-05,45.0,1.0,0.00036039153338421077,0.00036039153338421077,v0,bcc,18.2368 +20,Tetra,allKp,DMol3,Nb,PBE,18.2367342763537,2.3662434471704604e-05,47.0,1.0,0.0007362960476749699,-0.0007362960476749699,v0,bcc,18.2366 +21,Tetra,allKp,DMol3,Nb,PBE,18.2367342763537,2.3662434471704604e-05,49.0,1.0,0.00018795225714537955,-0.00018795225714537955,v0,bcc,18.2367 +22,Tetra,allKp,DMol3,Nb,PBE,18.2367342763537,2.3662434471704604e-05,51.0,1.0,0.00036039153338421077,0.00036039153338421077,v0,bcc,18.2368 +23,Tetra,allKp,DMol3,Nb,PBE,18.2367342763537,2.3662434471704604e-05,53.0,1.0,0.00018795225714537955,-0.00018795225714537955,v0,bcc,18.2367 +24,Tetra,allKp,DMol3,Nb,PBE,18.2367342763537,2.3662434471704604e-05,55.0,1.0,0.00018795225714537955,-0.00018795225714537955,v0,bcc,18.2367 +25,Tetra,allKp,DMol3,Nb,PBE,18.2367342763537,2.3662434471704604e-05,57.0,1.0,0.00018795225714537955,-0.00018795225714537955,v0,bcc,18.2367 +26,Tetra,allKp,DMol3,Nb,PBE,18.2367342763537,2.3662434471704604e-05,59.0,1.0,0.00018795225714537955,-0.00018795225714537955,v0,bcc,18.2367 +0,Tetra,allKp,DMol3,Nb,PBE,3.41042051060053,0.00041152566029754,7.0,1.0,16.29521895238696,16.29521895238696,dB,bcc,3.966156 +1,Tetra,allKp,DMol3,Nb,PBE,3.41042051060053,0.00041152566029754,9.0,1.0,2.488739706310428,2.488739706310428,dB,bcc,3.4952970000000003 +2,Tetra,allKp,DMol3,Nb,PBE,3.41042051060053,0.00041152566029754,11.0,1.0,4.2511916096528655,-4.2511916096528655,dB,bcc,3.265437 +3,Tetra,allKp,DMol3,Nb,PBE,3.41042051060053,0.00041152566029754,13.0,1.0,0.36926562461686135,-0.36926562461686135,dB,bcc,3.3978269999999995 +4,Tetra,allKp,DMol3,Nb,PBE,3.41042051060053,0.00041152566029754,15.0,1.0,1.4013377661781228,-1.4013377661781228,dB,bcc,3.362629 +5,Tetra,allKp,DMol3,Nb,PBE,3.41042051060053,0.00041152566029754,17.0,1.0,0.4626552458978592,0.4626552458978592,dB,bcc,3.426199 +6,Tetra,allKp,DMol3,Nb,PBE,3.41042051060053,0.00041152566029754,19.0,1.0,0.258516818472257,-0.258516818472257,dB,bcc,3.4016040000000003 +7,Tetra,allKp,DMol3,Nb,PBE,3.41042051060053,0.00041152566029754,21.0,1.0,0.16814610930370052,0.16814610930370052,dB,bcc,3.4161550000000003 +8,Tetra,allKp,DMol3,Nb,PBE,3.41042051060053,0.00041152566029754,23.0,1.0,0.16741368352621278,-0.16741368352621278,dB,bcc,3.4047110000000003 +9,Tetra,allKp,DMol3,Nb,PBE,3.41042051060053,0.00041152566029754,25.0,1.0,0.12489693242491227,-0.12489693242491227,dB,bcc,3.406161 +10,Tetra,allKp,DMol3,Nb,PBE,3.41042051060053,0.00041152566029754,27.0,1.0,0.03789824144713876,0.03789824144713876,dB,bcc,3.4117129999999998 +11,Tetra,allKp,DMol3,Nb,PBE,3.41042051060053,0.00041152566029754,29.0,1.0,0.1991399764169896,-0.1991399764169896,dB,bcc,3.403629 +12,Tetra,allKp,DMol3,Nb,PBE,3.41042051060053,0.00041152566029754,31.0,1.0,0.09103014103042777,-0.09103014103042777,dB,bcc,3.4073160000000002 +13,Tetra,allKp,DMol3,Nb,PBE,3.41042051060053,0.00041152566029754,33.0,1.0,0.10114619560280268,-0.10114619560280268,dB,bcc,3.406971 +14,Tetra,allKp,DMol3,Nb,PBE,3.41042051060053,0.00041152566029754,35.0,1.0,0.0135610666788004,0.0135610666788004,dB,bcc,3.410883 +15,Tetra,allKp,DMol3,Nb,PBE,3.41042051060053,0.00041152566029754,37.0,1.0,0.01822387000659406,-0.01822387000659406,dB,bcc,3.4097989999999996 +16,Tetra,allKp,DMol3,Nb,PBE,3.41042051060053,0.00041152566029754,39.0,1.0,0.007638665077238694,-0.007638665077238694,dB,bcc,3.41016 +17,Tetra,allKp,DMol3,Nb,PBE,3.41042051060053,0.00041152566029754,41.0,1.0,0.1369482322198396,-0.1369482322198396,dB,bcc,3.40575 +18,Tetra,allKp,DMol3,Nb,PBE,3.41042051060053,0.00041152566029754,43.0,1.0,0.023501811522614068,-0.023501811522614068,dB,bcc,3.409619 +19,Tetra,allKp,DMol3,Nb,PBE,3.41042051060053,0.00041152566029754,45.0,1.0,0.047223226447421315,-0.047223226447421315,dB,bcc,3.40881 +20,Tetra,allKp,DMol3,Nb,PBE,3.41042051060053,0.00041152566029754,47.0,1.0,0.024439490581270158,0.024439490581270158,dB,bcc,3.411254 +21,Tetra,allKp,DMol3,Nb,PBE,3.41042051060053,0.00041152566029754,49.0,1.0,0.07906680692743344,-0.07906680692743344,dB,bcc,3.407724 +22,Tetra,allKp,DMol3,Nb,PBE,3.41042051060053,0.00041152566029754,51.0,1.0,0.06367281083902547,-0.06367281083902547,dB,bcc,3.4082489999999996 +23,Tetra,allKp,DMol3,Nb,PBE,3.41042051060053,0.00041152566029754,53.0,1.0,0.003093770993985135,-0.003093770993985135,dB,bcc,3.410315 +24,Tetra,allKp,DMol3,Nb,PBE,3.41042051060053,0.00041152566029754,55.0,1.0,0.008723575277737206,-0.008723575277737206,dB,bcc,3.4101230000000005 +25,Tetra,allKp,DMol3,Nb,PBE,3.41042051060053,0.00041152566029754,57.0,1.0,0.011743730700814152,-0.011743730700814152,dB,bcc,3.41002 +26,Tetra,allKp,DMol3,Nb,PBE,3.41042051060053,0.00041152566029754,59.0,1.0,0.013942872999152568,-0.013942872999152568,dB,bcc,3.4099449999999996 +0,Tetra,allKp,DMol3,Nb,PBE,163.051920780591,0.00393807993192886,7.0,1.0,2.05958642089713,2.05958642089713,B,fcc,166.410116 +1,Tetra,allKp,DMol3,Nb,PBE,163.051920780591,0.00393807993192886,9.0,1.0,0.0384784063202868,-0.0384784063202868,B,fcc,162.989181 +2,Tetra,allKp,DMol3,Nb,PBE,163.051920780591,0.00393807993192886,11.0,1.0,1.0432344325952059,-1.0432344325952059,B,fcc,161.350907 +3,Tetra,allKp,DMol3,Nb,PBE,163.051920780591,0.00393807993192886,13.0,1.0,1.0499006765535623,1.0499006765535623,B,fcc,164.763804 +4,Tetra,allKp,DMol3,Nb,PBE,163.051920780591,0.00393807993192886,15.0,1.0,0.7432821243619725,-0.7432821243619725,B,fcc,161.839985 +5,Tetra,allKp,DMol3,Nb,PBE,163.051920780591,0.00393807993192886,17.0,1.0,0.2472661576011357,0.2472661576011357,B,fcc,163.455093 +6,Tetra,allKp,DMol3,Nb,PBE,163.051920780591,0.00393807993192886,19.0,1.0,0.08488816318652112,-0.08488816318652112,B,fcc,162.913509 +7,Tetra,allKp,DMol3,Nb,PBE,163.051920780591,0.00393807993192886,21.0,1.0,0.2498018904905069,-0.2498018904905069,B,fcc,162.644614 +8,Tetra,allKp,DMol3,Nb,PBE,163.051920780591,0.00393807993192886,23.0,1.0,0.13002129529911755,0.13002129529911755,B,fcc,163.263923 +9,Tetra,allKp,DMol3,Nb,PBE,163.051920780591,0.00393807993192886,25.0,1.0,0.020986087894700845,0.020986087894700845,B,fcc,163.086139 +10,Tetra,allKp,DMol3,Nb,PBE,163.051920780591,0.00393807993192886,27.0,1.0,0.07152432184342955,-0.07152432184342955,B,fcc,162.935299 +11,Tetra,allKp,DMol3,Nb,PBE,163.051920780591,0.00393807993192886,29.0,1.0,0.029794325130575918,0.029794325130575918,B,fcc,163.100501 +12,Tetra,allKp,DMol3,Nb,PBE,163.051920780591,0.00393807993192886,31.0,1.0,0.012086199596234557,-0.012086199596234557,B,fcc,163.03221399999995 +13,Tetra,allKp,DMol3,Nb,PBE,163.051920780591,0.00393807993192886,33.0,1.0,0.019801802551288786,0.019801802551288786,B,fcc,163.08420800000005 +14,Tetra,allKp,DMol3,Nb,PBE,163.051920780591,0.00393807993192886,35.0,1.0,0.002833932019237561,-0.002833932019237561,B,fcc,163.0473 +15,Tetra,allKp,DMol3,Nb,PBE,163.051920780591,0.00393807993192886,37.0,1.0,0.02440988146628106,-0.02440988146628106,B,fcc,163.01211999999995 +16,Tetra,allKp,DMol3,Nb,PBE,163.051920780591,0.00393807993192886,39.0,1.0,0.019417262463054724,0.019417262463054724,B,fcc,163.083581 +17,Tetra,allKp,DMol3,Nb,PBE,163.051920780591,0.00393807993192886,41.0,1.0,0.0052258081660164594,-0.0052258081660164594,B,fcc,163.0434 +18,Tetra,allKp,DMol3,Nb,PBE,163.051920780591,0.00393807993192886,43.0,1.0,0.003984754903771944,0.003984754903771944,B,fcc,163.058418 +19,Tetra,allKp,DMol3,Nb,PBE,163.051920780591,0.00393807993192886,45.0,1.0,0.00078025416867985,0.00078025416867985,B,fcc,163.053193 +20,Tetra,allKp,DMol3,Nb,PBE,163.051920780591,0.00393807993192886,47.0,1.0,0.0027627890364158875,-0.0027627890364158875,B,fcc,163.047416 +21,Tetra,allKp,DMol3,Nb,PBE,163.051920780591,0.00393807993192886,49.0,1.0,0.003346307963065655,0.003346307963065655,B,fcc,163.057377 +22,Tetra,allKp,DMol3,Nb,PBE,163.051920780591,0.00393807993192886,51.0,1.0,0.0032552702020489824,-0.0032552702020489824,B,fcc,163.04661299999995 +23,Tetra,allKp,DMol3,Nb,PBE,163.051920780591,0.00393807993192886,53.0,1.0,0.0012510006513420146,-0.0012510006513420146,B,fcc,163.049881 +24,Tetra,allKp,DMol3,Nb,PBE,163.051920780591,0.00393807993192886,55.0,1.0,0.004344762928954429,0.004344762928954429,B,fcc,163.059005 +25,Tetra,allKp,DMol3,Nb,PBE,163.051920780591,0.00393807993192886,57.0,1.0,0.005398759210474274,-0.005398759210474274,B,fcc,163.043118 +26,Tetra,allKp,DMol3,Nb,PBE,163.051920780591,0.00393807993192886,59.0,1.0,0.0018872635135422067,0.0018872635135422067,B,fcc,163.054998 +0,Tetra,allKp,DMol3,Nb,PBE,-6.63366105598701,2.05061605409914e-06,7.0,1.0,0.28622119599935564,0.28622119599935564,E0,fcc,-6.652647999999999 +1,Tetra,allKp,DMol3,Nb,PBE,-6.63366105598701,2.05061605409914e-06,9.0,1.0,0.07929172094562623,0.07929172094562623,E0,fcc,-6.6389210000000025 +2,Tetra,allKp,DMol3,Nb,PBE,-6.63366105598701,2.05061605409914e-06,11.0,1.0,0.014455728215489263,0.014455728215489263,E0,fcc,-6.63462 +3,Tetra,allKp,DMol3,Nb,PBE,-6.63366105598701,2.05061605409914e-06,13.0,1.0,0.02856558387586756,0.02856558387586756,E0,fcc,-6.635555999999999 +4,Tetra,allKp,DMol3,Nb,PBE,-6.63366105598701,2.05061605409914e-06,15.0,1.0,0.013959953322813676,-0.013959953322813676,E0,fcc,-6.632735 +5,Tetra,allKp,DMol3,Nb,PBE,-6.63366105598701,2.05061605409914e-06,17.0,1.0,0.00988811468440213,0.00988811468440213,E0,fcc,-6.634317 +6,Tetra,allKp,DMol3,Nb,PBE,-6.63366105598701,2.05061605409914e-06,19.0,1.0,0.0003324858901284928,-0.0003324858901284928,E0,fcc,-6.633639 +7,Tetra,allKp,DMol3,Nb,PBE,-6.63366105598701,2.05061605409914e-06,21.0,1.0,0.004116218551190889,-0.004116218551190889,E0,fcc,-6.633388 +8,Tetra,allKp,DMol3,Nb,PBE,-6.63366105598701,2.05061605409914e-06,23.0,1.0,0.0019287089272515816,0.0019287089272515816,E0,fcc,-6.633789 +9,Tetra,allKp,DMol3,Nb,PBE,-6.63366105598701,2.05061605409914e-06,25.0,1.0,2.930528066142366e-05,2.930528066142366e-05,E0,fcc,-6.633663 +10,Tetra,allKp,DMol3,Nb,PBE,-6.63366105598701,2.05061605409914e-06,27.0,1.0,0.0006792024287871001,-0.0006792024287871001,E0,fcc,-6.633616 +11,Tetra,allKp,DMol3,Nb,PBE,-6.63366105598701,2.05061605409914e-06,29.0,1.0,0.0003324858901284928,-0.0003324858901284928,E0,fcc,-6.633639 +12,Tetra,allKp,DMol3,Nb,PBE,-6.63366105598701,2.05061605409914e-06,31.0,1.0,0.00030233662587926346,-0.00030233662587926346,E0,fcc,-6.633641000000001 +13,Tetra,allKp,DMol3,Nb,PBE,-6.63366105598701,2.05061605409914e-06,33.0,1.0,0.00016497696969592696,0.00016497696969592696,E0,fcc,-6.633672 +14,Tetra,allKp,DMol3,Nb,PBE,-6.63366105598701,2.05061605409914e-06,35.0,1.0,0.0002872619937747324,-0.0002872619937747324,E0,fcc,-6.633642 +15,Tetra,allKp,DMol3,Nb,PBE,-6.63366105598701,2.05061605409914e-06,37.0,1.0,0.00043800831492715584,-0.00043800831492715584,E0,fcc,-6.633632 +16,Tetra,allKp,DMol3,Nb,PBE,-6.63366105598701,2.05061605409914e-06,39.0,1.0,2.930528066142366e-05,2.930528066142366e-05,E0,fcc,-6.633663 +17,Tetra,allKp,DMol3,Nb,PBE,-6.63366105598701,2.05061605409914e-06,41.0,1.0,0.00016666493684476018,-0.00016666493684476018,E0,fcc,-6.63365 +18,Tetra,allKp,DMol3,Nb,PBE,-6.63366105598701,2.05061605409914e-06,43.0,1.0,0.0001515903047268401,-0.0001515903047268401,E0,fcc,-6.6336509999999995 +19,Tetra,allKp,DMol3,Nb,PBE,-6.63366105598701,2.05061605409914e-06,45.0,1.0,0.00012144104050438877,-0.00012144104050438877,E0,fcc,-6.633653 +20,Tetra,allKp,DMol3,Nb,PBE,-6.63366105598701,2.05061605409914e-06,47.0,1.0,0.00010636640839985756,-0.00010636640839985756,E0,fcc,-6.633653999999999 +21,Tetra,allKp,DMol3,Nb,PBE,-6.63366105598701,2.05061605409914e-06,49.0,1.0,4.606787991478807e-05,-4.606787991478807e-05,E0,fcc,-6.6336580000000005 +22,Tetra,allKp,DMol3,Nb,PBE,-6.63366105598701,2.05061605409914e-06,51.0,1.0,0.00010636640839985756,-0.00010636640839985756,E0,fcc,-6.633653999999999 +23,Tetra,allKp,DMol3,Nb,PBE,-6.63366105598701,2.05061605409914e-06,53.0,1.0,7.621714417740628e-05,-7.621714417740628e-05,E0,fcc,-6.6336559999999976 +24,Tetra,allKp,DMol3,Nb,PBE,-6.63366105598701,2.05061605409914e-06,55.0,1.0,2.930528066142366e-05,2.930528066142366e-05,E0,fcc,-6.633663 +25,Tetra,allKp,DMol3,Nb,PBE,-6.63366105598701,2.05061605409914e-06,57.0,1.0,7.621714417740628e-05,-7.621714417740628e-05,E0,fcc,-6.6336559999999976 +26,Tetra,allKp,DMol3,Nb,PBE,-6.63366105598701,2.05061605409914e-06,59.0,1.0,3.099324781025689e-05,-3.099324781025689e-05,E0,fcc,-6.633659 +0,Tetra,allKp,DMol3,Nb,PBE,18.8799630048737,8.4526857162652e-05,7.0,1.0,0.34832168292239635,-0.34832168292239635,v0,fcc,18.8142 +1,Tetra,allKp,DMol3,Nb,PBE,18.8799630048737,8.4526857162652e-05,9.0,1.0,0.02509006572245084,0.02509006572245084,v0,fcc,18.8847 +2,Tetra,allKp,DMol3,Nb,PBE,18.8799630048737,8.4526857162652e-05,11.0,1.0,0.16188063962737986,-0.16188063962737986,v0,fcc,18.8494 +3,Tetra,allKp,DMol3,Nb,PBE,18.8799630048737,8.4526857162652e-05,13.0,1.0,0.02985702421579708,0.02985702421579708,v0,fcc,18.8856 +4,Tetra,allKp,DMol3,Nb,PBE,18.8799630048737,8.4526857162652e-05,15.0,1.0,0.015026486680963015,0.015026486680963015,v0,fcc,18.8828 +5,Tetra,allKp,DMol3,Nb,PBE,18.8799630048737,8.4526857162652e-05,17.0,1.0,0.020990533046493832,-0.020990533046493832,v0,fcc,18.876 +6,Tetra,allKp,DMol3,Nb,PBE,18.8799630048737,8.4526857162652e-05,19.0,1.0,0.026679051886912133,0.026679051886912133,v0,fcc,18.885 +7,Tetra,allKp,DMol3,Nb,PBE,18.8799630048737,8.4526857162652e-05,21.0,1.0,0.010259528187635591,0.010259528187635591,v0,fcc,18.8819 +8,Tetra,allKp,DMol3,Nb,PBE,18.8799630048737,8.4526857162652e-05,23.0,1.0,0.00721931962128808,-0.00721931962128808,v0,fcc,18.8786 +9,Tetra,allKp,DMol3,Nb,PBE,18.8799630048737,8.4526857162652e-05,25.0,1.0,0.012378176406892226,0.012378176406892226,v0,fcc,18.8823 +10,Tetra,allKp,DMol3,Nb,PBE,18.8799630048737,8.4526857162652e-05,27.0,1.0,0.002452361127941839,-0.002452361127941839,v0,fcc,18.8795 +11,Tetra,allKp,DMol3,Nb,PBE,18.8799630048737,8.4526857162652e-05,29.0,1.0,0.0001959491461289524,0.0001959491461289524,v0,fcc,18.88 +12,Tetra,allKp,DMol3,Nb,PBE,18.8799630048737,8.4526857162652e-05,31.0,1.0,0.010259528187635591,0.010259528187635591,v0,fcc,18.8819 +13,Tetra,allKp,DMol3,Nb,PBE,18.8799630048737,8.4526857162652e-05,33.0,1.0,0.0008633749634993641,-0.0008633749634993641,v0,fcc,18.8798 +14,Tetra,allKp,DMol3,Nb,PBE,18.8799630048737,8.4526857162652e-05,35.0,1.0,0.002844259420218561,0.002844259420218561,v0,fcc,18.8805 +15,Tetra,allKp,DMol3,Nb,PBE,18.8799630048737,8.4526857162652e-05,37.0,1.0,0.002314597365404403,0.002314597365404403,v0,fcc,18.8804 +16,Tetra,allKp,DMol3,Nb,PBE,18.8799630048737,8.4526857162652e-05,39.0,1.0,0.0012552732557572688,0.0012552732557572688,v0,fcc,18.8802 +17,Tetra,allKp,DMol3,Nb,PBE,18.8799630048737,8.4526857162652e-05,41.0,1.0,0.002844259420218561,0.002844259420218561,v0,fcc,18.8805 +18,Tetra,allKp,DMol3,Nb,PBE,18.8799630048737,8.4526857162652e-05,43.0,1.0,0.0008633749634993641,-0.0008633749634993641,v0,fcc,18.8798 +19,Tetra,allKp,DMol3,Nb,PBE,18.8799630048737,8.4526857162652e-05,45.0,1.0,0.002844259420218561,0.002844259420218561,v0,fcc,18.8805 +20,Tetra,allKp,DMol3,Nb,PBE,18.8799630048737,8.4526857162652e-05,47.0,1.0,0.002314597365404403,0.002314597365404403,v0,fcc,18.8804 +21,Tetra,allKp,DMol3,Nb,PBE,18.8799630048737,8.4526857162652e-05,49.0,1.0,0.00033371290868520586,-0.00033371290868520586,v0,fcc,18.8799 +22,Tetra,allKp,DMol3,Nb,PBE,18.8799630048737,8.4526857162652e-05,51.0,1.0,0.0012552732557572688,0.0012552732557572688,v0,fcc,18.8802 +23,Tetra,allKp,DMol3,Nb,PBE,18.8799630048737,8.4526857162652e-05,53.0,1.0,0.0012552732557572688,0.0012552732557572688,v0,fcc,18.8802 +24,Tetra,allKp,DMol3,Nb,PBE,18.8799630048737,8.4526857162652e-05,55.0,1.0,0.0012552732557572688,0.0012552732557572688,v0,fcc,18.8802 +25,Tetra,allKp,DMol3,Nb,PBE,18.8799630048737,8.4526857162652e-05,57.0,1.0,0.0012552732557572688,0.0012552732557572688,v0,fcc,18.8802 +26,Tetra,allKp,DMol3,Nb,PBE,18.8799630048737,8.4526857162652e-05,59.0,1.0,0.00033371290868520586,-0.00033371290868520586,v0,fcc,18.8799 +0,Tetra,allKp,DMol3,Nb,PBE,4.23435126332394,0.0017977169528519,7.0,1.0,3.924089579323793,3.924089579323793,dB,fcc,4.400511 +1,Tetra,allKp,DMol3,Nb,PBE,4.23435126332394,0.0017977169528519,9.0,1.0,3.0508271194924954,3.0508271194924954,dB,fcc,4.363534 +2,Tetra,allKp,DMol3,Nb,PBE,4.23435126332394,0.0017977169528519,11.0,1.0,1.8193640190225195,-1.8193640190225195,dB,fcc,4.157312999999999 +3,Tetra,allKp,DMol3,Nb,PBE,4.23435126332394,0.0017977169528519,13.0,1.0,0.04127519346816782,0.04127519346816782,dB,fcc,4.236098999999999 +4,Tetra,allKp,DMol3,Nb,PBE,4.23435126332394,0.0017977169528519,15.0,1.0,2.3572268127228275,-2.3572268127228275,dB,fcc,4.134538 +5,Tetra,allKp,DMol3,Nb,PBE,4.23435126332394,0.0017977169528519,17.0,1.0,1.145175108547677,1.145175108547677,dB,fcc,4.282842 +6,Tetra,allKp,DMol3,Nb,PBE,4.23435126332394,0.0017977169528519,19.0,1.0,1.7317472917062002,-1.7317472917062002,dB,fcc,4.161023 +7,Tetra,allKp,DMol3,Nb,PBE,4.23435126332394,0.0017977169528519,21.0,1.0,0.7272014391118207,-0.7272014391118207,dB,fcc,4.203558999999999 +8,Tetra,allKp,DMol3,Nb,PBE,4.23435126332394,0.0017977169528519,23.0,1.0,0.7767833755539715,0.7767833755539715,dB,fcc,4.267243 +9,Tetra,allKp,DMol3,Nb,PBE,4.23435126332394,0.0017977169528519,25.0,1.0,0.7092529990146514,-0.7092529990146514,dB,fcc,4.204319 +10,Tetra,allKp,DMol3,Nb,PBE,4.23435126332394,0.0017977169528519,27.0,1.0,0.050734178398161696,-0.050734178398161696,dB,fcc,4.232203 +11,Tetra,allKp,DMol3,Nb,PBE,4.23435126332394,0.0017977169528519,29.0,1.0,0.3100530839228168,0.3100530839228168,dB,fcc,4.24748 +12,Tetra,allKp,DMol3,Nb,PBE,4.23435126332394,0.0017977169528519,31.0,1.0,0.7599573422890571,-0.7599573422890571,dB,fcc,4.202172 +13,Tetra,allKp,DMol3,Nb,PBE,4.23435126332394,0.0017977169528519,33.0,1.0,0.09356183343537956,0.09356183343537956,dB,fcc,4.238313 +14,Tetra,allKp,DMol3,Nb,PBE,4.23435126332394,0.0017977169528519,35.0,1.0,0.15488236369864625,-0.15488236369864625,dB,fcc,4.227793 +15,Tetra,allKp,DMol3,Nb,PBE,4.23435126332394,0.0017977169528519,37.0,1.0,0.182348200320974,-0.182348200320974,dB,fcc,4.22663 +16,Tetra,allKp,DMol3,Nb,PBE,4.23435126332394,0.0017977169528519,39.0,1.0,0.006878582002918706,-0.006878582002918706,dB,fcc,4.2340599999999995 +17,Tetra,allKp,DMol3,Nb,PBE,4.23435126332394,0.0017977169528519,41.0,1.0,0.2440577713391566,-0.2440577713391566,dB,fcc,4.224017 +18,Tetra,allKp,DMol3,Nb,PBE,4.23435126332394,0.0017977169528519,43.0,1.0,0.05251658489746648,0.05251658489746648,dB,fcc,4.236575 +19,Tetra,allKp,DMol3,Nb,PBE,4.23435126332394,0.0017977169528519,45.0,1.0,0.2335957200720164,-0.2335957200720164,dB,fcc,4.22446 +20,Tetra,allKp,DMol3,Nb,PBE,4.23435126332394,0.0017977169528519,47.0,1.0,0.15051333551710427,-0.15051333551710427,dB,fcc,4.227978 +21,Tetra,allKp,DMol3,Nb,PBE,4.23435126332394,0.0017977169528519,49.0,1.0,0.042999188372265996,0.042999188372265996,dB,fcc,4.236172 +22,Tetra,allKp,DMol3,Nb,PBE,4.23435126332394,0.0017977169528519,51.0,1.0,0.08415133989479567,-0.08415133989479567,dB,fcc,4.2307879999999995 +23,Tetra,allKp,DMol3,Nb,PBE,4.23435126332394,0.0017977169528519,53.0,1.0,0.08816612254811812,-0.08816612254811812,dB,fcc,4.230618 +24,Tetra,allKp,DMol3,Nb,PBE,4.23435126332394,0.0017977169528519,55.0,1.0,0.0872450841747096,-0.0872450841747096,dB,fcc,4.230657 +25,Tetra,allKp,DMol3,Nb,PBE,4.23435126332394,0.0017977169528519,57.0,1.0,0.1326829772627168,-0.1326829772627168,dB,fcc,4.228733 +26,Tetra,allKp,DMol3,Nb,PBE,4.23435126332394,0.0017977169528519,59.0,1.0,0.054925454489409616,0.054925454489409616,dB,fcc,4.236676999999999 +0,Tetra,allKp,DMol3,Ni,PBE,175.13773897389595,0.407280290669135,7.0,1.0,2.9349060095323978,2.9349060095323978,B,bcc,180.277867 +1,Tetra,allKp,DMol3,Ni,PBE,175.13773897389595,0.407280290669135,9.0,1.0,3.1617503220875816,3.1617503220875816,B,bcc,180.675157 +2,Tetra,allKp,DMol3,Ni,PBE,175.13773897389595,0.407280290669135,11.0,1.0,1.237909681149422,1.237909681149422,B,bcc,177.305786 +3,Tetra,allKp,DMol3,Ni,PBE,175.13773897389595,0.407280290669135,13.0,1.0,1.4508826258644358,1.4508826258644358,B,bcc,177.678782 +4,Tetra,allKp,DMol3,Ni,PBE,175.13773897389595,0.407280290669135,15.0,1.0,0.11221169535215524,0.11221169535215524,B,bcc,175.334264 +5,Tetra,allKp,DMol3,Ni,PBE,175.13773897389595,0.407280290669135,17.0,1.0,44.59068986710171,44.59068986710171,B,bcc,253.232865 +6,Tetra,allKp,DMol3,Ni,PBE,175.13773897389595,0.407280290669135,19.0,1.0,0.5693164888080842,0.5693164888080842,B,bcc,176.134827 +7,Tetra,allKp,DMol3,Ni,PBE,175.13773897389595,0.407280290669135,21.0,1.0,0.4478680784048243,0.4478680784048243,B,bcc,175.922125 +8,Tetra,allKp,DMol3,Ni,PBE,175.13773897389595,0.407280290669135,23.0,1.0,0.3701989245165732,0.3701989245165732,B,bcc,175.78609699999996 +9,Tetra,allKp,DMol3,Ni,PBE,175.13773897389595,0.407280290669135,25.0,1.0,44.096579342967914,44.096579342967914,B,bcc,252.367491 +10,Tetra,allKp,DMol3,Ni,PBE,175.13773897389595,0.407280290669135,27.0,1.0,0.28311375321452265,0.28311375321452265,B,bcc,175.633578 +11,Tetra,allKp,DMol3,Ni,PBE,175.13773897389595,0.407280290669135,29.0,1.0,0.2488047571340357,0.2488047571340357,B,bcc,175.57349 +12,Tetra,allKp,DMol3,Ni,PBE,175.13773897389595,0.407280290669135,31.0,1.0,0.2031766700819985,0.2031766700819985,B,bcc,175.493578 +13,Tetra,allKp,DMol3,Ni,PBE,175.13773897389595,0.407280290669135,33.0,1.0,0.21727129077574628,0.21727129077574628,B,bcc,175.518263 +14,Tetra,allKp,DMol3,Ni,PBE,175.13773897389595,0.407280290669135,35.0,1.0,0.2345125776491132,0.2345125776491132,B,bcc,175.548459 +15,Tetra,allKp,DMol3,Ni,PBE,175.13773897389595,0.407280290669135,37.0,1.0,0.1902291465311788,0.1902291465311788,B,bcc,175.470902 +16,Tetra,allKp,DMol3,Ni,PBE,175.13773897389595,0.407280290669135,39.0,1.0,0.19123178594532694,0.19123178594532694,B,bcc,175.472658 +17,Tetra,allKp,DMol3,Ni,PBE,175.13773897389595,0.407280290669135,41.0,1.0,0.2051431223270436,0.2051431223270436,B,bcc,175.497022 +18,Tetra,allKp,DMol3,Ni,PBE,175.13773897389595,0.407280290669135,43.0,1.0,0.22336706434374484,0.22336706434374484,B,bcc,175.52893899999995 +19,Tetra,allKp,DMol3,Ni,PBE,175.13773897389595,0.407280290669135,45.0,1.0,0.21628292584074155,0.21628292584074155,B,bcc,175.516532 +20,Tetra,allKp,DMol3,Ni,PBE,175.13773897389595,0.407280290669135,47.0,1.0,0.2132161967442966,0.2132161967442966,B,bcc,175.51116100000004 +21,Tetra,allKp,DMol3,Ni,PBE,175.13773897389595,0.407280290669135,49.0,1.0,0.2247294206320225,0.2247294206320225,B,bcc,175.531325 +22,Tetra,allKp,DMol3,Ni,PBE,175.13773897389595,0.407280290669135,51.0,1.0,0.2299818579729924,0.2299818579729924,B,bcc,175.540524 +23,Tetra,allKp,DMol3,Ni,PBE,175.13773897389595,0.407280290669135,53.0,1.0,0.21497595453151389,0.21497595453151389,B,bcc,175.514243 +24,Tetra,allKp,DMol3,Ni,PBE,175.13773897389595,0.407280290669135,55.0,1.0,0.21497595453151389,0.21497595453151389,B,bcc,175.514243 +25,Tetra,allKp,DMol3,Ni,PBE,175.13773897389595,0.407280290669135,57.0,1.0,0.2355066523757721,0.2355066523757721,B,bcc,175.5502 +26,Tetra,allKp,DMol3,Ni,PBE,175.13773897389595,0.407280290669135,59.0,1.0,0.23541072787604425,0.23541072787604425,B,bcc,175.55003200000004 +0,Tetra,allKp,DMol3,Ni,PBE,-5.902855670988799,5.17228307409877e-05,7.0,1.0,0.10129553125595656,0.10129553125595656,E0,bcc,-5.908835 +1,Tetra,allKp,DMol3,Ni,PBE,-5.902855670988799,5.17228307409877e-05,9.0,1.0,0.02906510144287755,-0.02906510144287755,E0,bcc,-5.90114 +2,Tetra,allKp,DMol3,Ni,PBE,-5.902855670988799,5.17228307409877e-05,11.0,1.0,0.005646911084733167,0.005646911084733167,E0,bcc,-5.903189 +3,Tetra,allKp,DMol3,Ni,PBE,-5.902855670988799,5.17228307409877e-05,13.0,1.0,0.01235552843998458,0.01235552843998458,E0,bcc,-5.903585 +4,Tetra,allKp,DMol3,Ni,PBE,-5.902855670988799,5.17228307409877e-05,15.0,1.0,0.0021628682101630225,-0.0021628682101630225,E0,bcc,-5.902728 +5,Tetra,allKp,DMol3,Ni,PBE,-5.902855670988799,5.17228307409877e-05,17.0,1.0,0.15045817662205113,0.15045817662205113,E0,bcc,-5.9117370000000005 +6,Tetra,allKp,DMol3,Ni,PBE,-5.902855670988799,5.17228307409877e-05,19.0,1.0,0.0025525101272558287,-0.0025525101272558287,E0,bcc,-5.902705 +7,Tetra,allKp,DMol3,Ni,PBE,-5.902855670988799,5.17228307409877e-05,21.0,1.0,0.0002824224363326335,-0.0002824224363326335,E0,bcc,-5.902839 +8,Tetra,allKp,DMol3,Ni,PBE,-5.902855670988799,5.17228307409877e-05,23.0,1.0,6.219004843678065e-05,-6.219004843678065e-05,E0,bcc,-5.9028519999999975 +9,Tetra,allKp,DMol3,Ni,PBE,-5.902855670988799,5.17228307409877e-05,25.0,1.0,0.1544223596047031,0.1544223596047031,E0,bcc,-5.911971 +10,Tetra,allKp,DMol3,Ni,PBE,-5.902855670988799,5.17228307409877e-05,27.0,1.0,0.0020273405868205057,-0.0020273405868205057,E0,bcc,-5.902736 +11,Tetra,allKp,DMol3,Ni,PBE,-5.902855670988799,5.17228307409877e-05,29.0,1.0,7.913100132638281e-05,-7.913100132638281e-05,E0,bcc,-5.902851 +12,Tetra,allKp,DMol3,Ni,PBE,-5.902855670988799,5.17228307409877e-05,31.0,1.0,0.0002824224363326335,-0.0002824224363326335,E0,bcc,-5.902839 +13,Tetra,allKp,DMol3,Ni,PBE,-5.902855670988799,5.17228307409877e-05,33.0,1.0,6.219004843678065e-05,-6.219004843678065e-05,E0,bcc,-5.9028519999999975 +14,Tetra,allKp,DMol3,Ni,PBE,-5.902855670988799,5.17228307409877e-05,35.0,1.0,4.524909548699216e-05,-4.524909548699216e-05,E0,bcc,-5.9028529999999995 +15,Tetra,allKp,DMol3,Ni,PBE,-5.902855670988799,5.17228307409877e-05,37.0,1.0,0.0003332452950917195,-0.0003332452950917195,E0,bcc,-5.902836 +16,Tetra,allKp,DMol3,Ni,PBE,-5.902855670988799,5.17228307409877e-05,39.0,1.0,0.00016383576590981282,-0.00016383576590981282,E0,bcc,-5.902846 +17,Tetra,allKp,DMol3,Ni,PBE,-5.902855670988799,5.17228307409877e-05,41.0,1.0,0.0005195957771782748,-0.0005195957771782748,E0,bcc,-5.902825 +18,Tetra,allKp,DMol3,Ni,PBE,-5.902855670988799,5.17228307409877e-05,43.0,1.0,5.573763257047221e-06,5.573763257047221e-06,E0,bcc,-5.902856 +19,Tetra,allKp,DMol3,Ni,PBE,-5.902855670988799,5.17228307409877e-05,45.0,1.0,5.573763257047221e-06,5.573763257047221e-06,E0,bcc,-5.902856 +20,Tetra,allKp,DMol3,Ni,PBE,-5.902855670988799,5.17228307409877e-05,47.0,1.0,5.573763257047221e-06,5.573763257047221e-06,E0,bcc,-5.902856 +21,Tetra,allKp,DMol3,Ni,PBE,-5.902855670988799,5.17228307409877e-05,49.0,1.0,5.573763257047221e-06,5.573763257047221e-06,E0,bcc,-5.902856 +22,Tetra,allKp,DMol3,Ni,PBE,-5.902855670988799,5.17228307409877e-05,51.0,1.0,2.2514716176742546e-05,2.2514716176742546e-05,E0,bcc,-5.902857 +23,Tetra,allKp,DMol3,Ni,PBE,-5.902855670988799,5.17228307409877e-05,53.0,1.0,4.524909548699216e-05,-4.524909548699216e-05,E0,bcc,-5.9028529999999995 +24,Tetra,allKp,DMol3,Ni,PBE,-5.902855670988799,5.17228307409877e-05,55.0,1.0,4.524909548699216e-05,-4.524909548699216e-05,E0,bcc,-5.9028529999999995 +25,Tetra,allKp,DMol3,Ni,PBE,-5.902855670988799,5.17228307409877e-05,57.0,1.0,0.0007848575974577058,0.0007848575974577058,E0,bcc,-5.902902 +26,Tetra,allKp,DMol3,Ni,PBE,-5.902855670988799,5.17228307409877e-05,59.0,1.0,0.00073403473869862,0.00073403473869862,E0,bcc,-5.902899 +0,Tetra,allKp,DMol3,Ni,PBE,11.118608509007199,0.00071921785176595,7.0,1.0,0.17725697411895364,-0.17725697411895364,v0,bcc,11.0989 +1,Tetra,allKp,DMol3,Ni,PBE,11.118608509007199,0.00071921785176595,9.0,1.0,0.14562515605873164,0.14562515605873164,v0,bcc,11.1348 +2,Tetra,allKp,DMol3,Ni,PBE,11.118608509007199,0.00071921785176595,11.0,1.0,0.005472888146981904,-0.005472888146981904,v0,bcc,11.118 +3,Tetra,allKp,DMol3,Ni,PBE,11.118608509007199,0.00071921785176595,13.0,1.0,0.11054882436812127,0.11054882436812127,v0,bcc,11.1309 +4,Tetra,allKp,DMol3,Ni,PBE,11.118608509007199,0.00071921785176595,15.0,1.0,0.10515246564648524,0.10515246564648524,v0,bcc,11.1303 +5,Tetra,allKp,DMol3,Ni,PBE,11.118608509007199,0.00071921785176595,17.0,1.0,1.2437841559109728,1.2437841559109728,v0,bcc,11.2569 +6,Tetra,allKp,DMol3,Ni,PBE,11.118608509007199,0.00071921785176595,19.0,1.0,0.03859737474634456,0.03859737474634456,v0,bcc,11.1229 +7,Tetra,allKp,DMol3,Ni,PBE,11.118608509007199,0.00071921785176595,21.0,1.0,0.03859737474634456,0.03859737474634456,v0,bcc,11.1229 +8,Tetra,allKp,DMol3,Ni,PBE,11.118608509007199,0.00071921785176595,23.0,1.0,0.050289485309886674,0.050289485309886674,v0,bcc,11.1242 +9,Tetra,allKp,DMol3,Ni,PBE,11.118608509007199,0.00071921785176595,25.0,1.0,1.1880217824541044,1.1880217824541044,v0,bcc,11.2507 +10,Tetra,allKp,DMol3,Ni,PBE,11.118608509007199,0.00071921785176595,27.0,1.0,0.061981595873428774,0.061981595873428774,v0,bcc,11.1255 +11,Tetra,allKp,DMol3,Ni,PBE,11.118608509007199,0.00071921785176595,29.0,1.0,0.01971011922062637,0.01971011922062637,v0,bcc,11.1208 +12,Tetra,allKp,DMol3,Ni,PBE,11.118608509007199,0.00071921785176595,31.0,1.0,0.016112546739546322,0.016112546739546322,v0,bcc,11.1204 +13,Tetra,allKp,DMol3,Ni,PBE,11.118608509007199,0.00071921785176595,33.0,1.0,0.02060951234091236,0.02060951234091236,v0,bcc,11.1209 +14,Tetra,allKp,DMol3,Ni,PBE,11.118608509007199,0.00071921785176595,35.0,1.0,0.01971011922062637,0.01971011922062637,v0,bcc,11.1208 +15,Tetra,allKp,DMol3,Ni,PBE,11.118608509007199,0.00071921785176595,37.0,1.0,0.017011939859816333,0.017011939859816333,v0,bcc,11.1205 +16,Tetra,allKp,DMol3,Ni,PBE,11.118608509007199,0.00071921785176595,39.0,1.0,0.016112546739546322,0.016112546739546322,v0,bcc,11.1204 +17,Tetra,allKp,DMol3,Ni,PBE,11.118608509007199,0.00071921785176595,41.0,1.0,0.022408298581452383,0.022408298581452383,v0,bcc,11.1211 +18,Tetra,allKp,DMol3,Ni,PBE,11.118608509007199,0.00071921785176595,43.0,1.0,0.017911332980086347,0.017911332980086347,v0,bcc,11.1206 +19,Tetra,allKp,DMol3,Ni,PBE,11.118608509007199,0.00071921785176595,45.0,1.0,0.01881072610035636,0.01881072610035636,v0,bcc,11.1207 +20,Tetra,allKp,DMol3,Ni,PBE,11.118608509007199,0.00071921785176595,47.0,1.0,0.017011939859816333,0.017011939859816333,v0,bcc,11.1205 +21,Tetra,allKp,DMol3,Ni,PBE,11.118608509007199,0.00071921785176595,49.0,1.0,0.01881072610035636,0.01881072610035636,v0,bcc,11.1207 +22,Tetra,allKp,DMol3,Ni,PBE,11.118608509007199,0.00071921785176595,51.0,1.0,0.01881072610035636,0.01881072610035636,v0,bcc,11.1207 +23,Tetra,allKp,DMol3,Ni,PBE,11.118608509007199,0.00071921785176595,53.0,1.0,0.017911332980086347,0.017911332980086347,v0,bcc,11.1206 +24,Tetra,allKp,DMol3,Ni,PBE,11.118608509007199,0.00071921785176595,55.0,1.0,0.017911332980086347,0.017911332980086347,v0,bcc,11.1206 +25,Tetra,allKp,DMol3,Ni,PBE,11.118608509007199,0.00071921785176595,57.0,1.0,0.007118615536830222,0.007118615536830222,v0,bcc,11.1194 +26,Tetra,allKp,DMol3,Ni,PBE,11.118608509007199,0.00071921785176595,59.0,1.0,0.007118615536830222,0.007118615536830222,v0,bcc,11.1194 +0,Tetra,allKp,DMol3,Ni,PBE,4.63818855911171,0.0603680051230978,7.0,1.0,3.53130190376861,3.53130190376861,dB,bcc,4.801977 +1,Tetra,allKp,DMol3,Ni,PBE,4.63818855911171,0.0603680051230978,9.0,1.0,6.816293798375868,-6.816293798375868,dB,bcc,4.322036 +2,Tetra,allKp,DMol3,Ni,PBE,4.63818855911171,0.0603680051230978,11.0,1.0,0.4879611689621557,-0.4879611689621557,dB,bcc,4.615556 +3,Tetra,allKp,DMol3,Ni,PBE,4.63818855911171,0.0603680051230978,13.0,1.0,7.751745202453946,-7.751745202453946,dB,bcc,4.2786480000000005 +4,Tetra,allKp,DMol3,Ni,PBE,4.63818855911171,0.0603680051230978,15.0,1.0,7.246203012843398,-7.246203012843398,dB,bcc,4.302096 +5,Tetra,allKp,DMol3,Ni,PBE,4.63818855911171,0.0603680051230978,17.0,1.0,221.01661949411945,-221.01661949411945,dB,bcc,-5.612979 +6,Tetra,allKp,DMol3,Ni,PBE,4.63818855911171,0.0603680051230978,19.0,1.0,2.8323031165612833,-2.8323031165612833,dB,bcc,4.5068209999999995 +7,Tetra,allKp,DMol3,Ni,PBE,4.63818855911171,0.0603680051230978,21.0,1.0,3.0691843873414006,-3.0691843873414006,dB,bcc,4.495833999999999 +8,Tetra,allKp,DMol3,Ni,PBE,4.63818855911171,0.0603680051230978,23.0,1.0,4.3415129968384765,-4.3415129968384765,dB,bcc,4.436821 +9,Tetra,allKp,DMol3,Ni,PBE,4.63818855911171,0.0603680051230978,25.0,1.0,217.2065329107951,-217.2065329107951,dB,bcc,-5.43626 +10,Tetra,allKp,DMol3,Ni,PBE,4.63818855911171,0.0603680051230978,27.0,1.0,4.494891840956941,-4.494891840956941,dB,bcc,4.429707 +11,Tetra,allKp,DMol3,Ni,PBE,4.63818855911171,0.0603680051230978,29.0,1.0,2.022612015792548,-2.022612015792548,dB,bcc,4.5443760000000015 +12,Tetra,allKp,DMol3,Ni,PBE,4.63818855911171,0.0603680051230978,31.0,1.0,1.8276005391196184,-1.8276005391196184,dB,bcc,4.553421 +13,Tetra,allKp,DMol3,Ni,PBE,4.63818855911171,0.0603680051230978,33.0,1.0,2.03904084334646,-2.03904084334646,dB,bcc,4.543614 +14,Tetra,allKp,DMol3,Ni,PBE,4.63818855911171,0.0603680051230978,35.0,1.0,1.9494800170225872,-1.9494800170225872,dB,bcc,4.547768 +15,Tetra,allKp,DMol3,Ni,PBE,4.63818855911171,0.0603680051230978,37.0,1.0,1.7626829541265554,-1.7626829541265554,dB,bcc,4.556432 +16,Tetra,allKp,DMol3,Ni,PBE,4.63818855911171,0.0603680051230978,39.0,1.0,1.7580906440622923,-1.7580906440622923,dB,bcc,4.556645 +17,Tetra,allKp,DMol3,Ni,PBE,4.63818855911171,0.0603680051230978,41.0,1.0,2.2023373523924508,-2.2023373523924508,dB,bcc,4.53604 +18,Tetra,allKp,DMol3,Ni,PBE,4.63818855911171,0.0603680051230978,43.0,1.0,1.8585824619475968,-1.8585824619475968,dB,bcc,4.551984 +19,Tetra,allKp,DMol3,Ni,PBE,4.63818855911171,0.0603680051230978,45.0,1.0,1.918972417299828,-1.918972417299828,dB,bcc,4.549183 +20,Tetra,allKp,DMol3,Ni,PBE,4.63818855911171,0.0603680051230978,47.0,1.0,1.8331846156766396,-1.8331846156766396,dB,bcc,4.553162 +21,Tetra,allKp,DMol3,Ni,PBE,4.63818855911171,0.0603680051230978,49.0,1.0,1.9125474952380783,-1.9125474952380783,dB,bcc,4.549481 +22,Tetra,allKp,DMol3,Ni,PBE,4.63818855911171,0.0603680051230978,51.0,1.0,1.897735678270213,-1.897735678270213,dB,bcc,4.550168 +23,Tetra,allKp,DMol3,Ni,PBE,4.63818855911171,0.0603680051230978,53.0,1.0,1.8804660052116116,-1.8804660052116116,dB,bcc,4.550969 +24,Tetra,allKp,DMol3,Ni,PBE,4.63818855911171,0.0603680051230978,55.0,1.0,1.8804660052116116,-1.8804660052116116,dB,bcc,4.550969 +25,Tetra,allKp,DMol3,Ni,PBE,4.63818855911171,0.0603680051230978,57.0,1.0,1.1787049710238775,-1.1787049710238775,dB,bcc,4.583518 +26,Tetra,allKp,DMol3,Ni,PBE,4.63818855911171,0.0603680051230978,59.0,1.0,1.1202123080925637,-1.1202123080925637,dB,bcc,4.586231 +0,Tetra,allKp,DMol3,Ni,PBE,189.450747723615,0.0878400104580776,7.0,1.0,1.4871581718406766,1.4871581718406766,B,fcc,192.26818 +1,Tetra,allKp,DMol3,Ni,PBE,189.450747723615,0.0878400104580776,9.0,1.0,2.4845347828776507,-2.4845347828776507,B,fcc,184.743778 +2,Tetra,allKp,DMol3,Ni,PBE,189.450747723615,0.0878400104580776,11.0,1.0,1.1047877872028564,-1.1047877872028564,B,fcc,187.357719 +3,Tetra,allKp,DMol3,Ni,PBE,189.450747723615,0.0878400104580776,13.0,1.0,0.08564034628234253,0.08564034628234253,B,fcc,189.612994 +4,Tetra,allKp,DMol3,Ni,PBE,189.450747723615,0.0878400104580776,15.0,1.0,0.1929294451337924,0.1929294451337924,B,fcc,189.81625400000001 +5,Tetra,allKp,DMol3,Ni,PBE,189.450747723615,0.0878400104580776,17.0,1.0,0.3363714759863034,0.3363714759863034,B,fcc,190.088006 +6,Tetra,allKp,DMol3,Ni,PBE,189.450747723615,0.0878400104580776,19.0,1.0,0.3269104418044049,0.3269104418044049,B,fcc,190.070082 +7,Tetra,allKp,DMol3,Ni,PBE,189.450747723615,0.0878400104580776,21.0,1.0,0.18565578685290754,0.18565578685290754,B,fcc,189.802474 +8,Tetra,allKp,DMol3,Ni,PBE,189.450747723615,0.0878400104580776,23.0,1.0,0.05633721569719698,0.05633721569719698,B,fcc,189.557479 +9,Tetra,allKp,DMol3,Ni,PBE,189.450747723615,0.0878400104580776,25.0,1.0,0.0777403759999135,-0.0777403759999135,B,fcc,189.30346799999998 +10,Tetra,allKp,DMol3,Ni,PBE,189.450747723615,0.0878400104580776,27.0,1.0,0.029272897722162895,-0.029272897722162895,B,fcc,189.39529 +11,Tetra,allKp,DMol3,Ni,PBE,189.450747723615,0.0878400104580776,29.0,1.0,0.0006124422304738102,0.0006124422304738102,B,fcc,189.451908 +12,Tetra,allKp,DMol3,Ni,PBE,189.450747723615,0.0878400104580776,31.0,1.0,0.06527199172917339,0.06527199172917339,B,fcc,189.574406 +13,Tetra,allKp,DMol3,Ni,PBE,189.450747723615,0.0878400104580776,33.0,1.0,0.07412917503491727,0.07412917503491727,B,fcc,189.59118600000002 +14,Tetra,allKp,DMol3,Ni,PBE,189.450747723615,0.0878400104580776,35.0,1.0,1.9785349603651996,1.9785349603651996,B,fcc,193.199097 +15,Tetra,allKp,DMol3,Ni,PBE,189.450747723615,0.0878400104580776,37.0,1.0,0.04891153901391868,0.04891153901391868,B,fcc,189.54341100000002 +16,Tetra,allKp,DMol3,Ni,PBE,189.450747723615,0.0878400104580776,39.0,1.0,0.03791131850785048,0.03791131850785048,B,fcc,189.522571 +17,Tetra,allKp,DMol3,Ni,PBE,189.450747723615,0.0878400104580776,41.0,1.0,0.050330377436202285,0.050330377436202285,B,fcc,189.546099 +18,Tetra,allKp,DMol3,Ni,PBE,189.450747723615,0.0878400104580776,43.0,1.0,0.04762782806042756,0.04762782806042756,B,fcc,189.540979 +19,Tetra,allKp,DMol3,Ni,PBE,189.450747723615,0.0878400104580776,45.0,1.0,0.050378411028621985,0.050378411028621985,B,fcc,189.54619 +20,Tetra,allKp,DMol3,Ni,PBE,189.450747723615,0.0878400104580776,47.0,1.0,0.04106253330732975,0.04106253330732975,B,fcc,189.528541 +21,Tetra,allKp,DMol3,Ni,PBE,189.450747723615,0.0878400104580776,49.0,1.0,0.04854310552479983,0.04854310552479983,B,fcc,189.542713 +22,Tetra,allKp,DMol3,Ni,PBE,189.450747723615,0.0878400104580776,51.0,1.0,0.038674577569829324,0.038674577569829324,B,fcc,189.524017 +23,Tetra,allKp,DMol3,Ni,PBE,189.450747723615,0.0878400104580776,53.0,1.0,0.04182262531926687,0.04182262531926687,B,fcc,189.529981 +24,Tetra,allKp,DMol3,Ni,PBE,189.450747723615,0.0878400104580776,55.0,1.0,0.046917353165946016,0.046917353165946016,B,fcc,189.539633 +25,Tetra,allKp,DMol3,Ni,PBE,189.450747723615,0.0878400104580776,57.0,1.0,0.053383941525821314,0.053383941525821314,B,fcc,189.551884 +26,Tetra,allKp,DMol3,Ni,PBE,189.450747723615,0.0878400104580776,59.0,1.0,0.051368642010843735,0.051368642010843735,B,fcc,189.548066 +0,Tetra,allKp,DMol3,Ni,PBE,-6.00927278719082,6.88955655598732e-06,7.0,1.0,0.08835033783948988,0.08835033783948988,E0,fcc,-6.014582 +1,Tetra,allKp,DMol3,Ni,PBE,-6.00927278719082,6.88955655598732e-06,9.0,1.0,0.03250331410057915,0.03250331410057915,E0,fcc,-6.0112260000000015 +2,Tetra,allKp,DMol3,Ni,PBE,-6.00927278719082,6.88955655598732e-06,11.0,1.0,0.05328077629700389,-0.05328077629700389,E0,fcc,-6.0060709999999995 +3,Tetra,allKp,DMol3,Ni,PBE,-6.00927278719082,6.88955655598732e-06,13.0,1.0,0.02480811312141188,-0.02480811312141188,E0,fcc,-6.007782 +4,Tetra,allKp,DMol3,Ni,PBE,-6.00927278719082,6.88955655598732e-06,15.0,1.0,0.002925265619415163,-0.002925265619415163,E0,fcc,-6.009097 +5,Tetra,allKp,DMol3,Ni,PBE,-6.00927278719082,6.88955655598732e-06,17.0,1.0,0.006826330301630341,0.006826330301630341,E0,fcc,-6.009683 +6,Tetra,allKp,DMol3,Ni,PBE,-6.00927278719082,6.88955655598732e-06,19.0,1.0,0.00021987367936201032,0.00021987367936201032,E0,fcc,-6.009286 +7,Tetra,allKp,DMol3,Ni,PBE,-6.00927278719082,6.88955655598732e-06,21.0,1.0,0.001384740086312687,0.001384740086312687,E0,fcc,-6.0093559999999995 +8,Tetra,allKp,DMol3,Ni,PBE,-6.00927278719082,6.88955655598732e-06,23.0,1.0,0.0007191021394795062,0.0007191021394795062,E0,fcc,-6.009316 +9,Tetra,allKp,DMol3,Ni,PBE,-6.00927278719082,6.88955655598732e-06,25.0,1.0,0.0028753427733960234,-0.0028753427733960234,E0,fcc,-6.0091 +10,Tetra,allKp,DMol3,Ni,PBE,-6.00927278719082,6.88955655598732e-06,27.0,1.0,0.0015939897257783613,-0.0015939897257783613,E0,fcc,-6.0091769999999975 +11,Tetra,allKp,DMol3,Ni,PBE,-6.00927278719082,6.88955655598732e-06,29.0,1.0,7.966339672326722e-05,-7.966339672326722e-05,E0,fcc,-6.009268 +12,Tetra,allKp,DMol3,Ni,PBE,-6.00927278719082,6.88955655598732e-06,31.0,1.0,3.5413466419654977e-06,3.5413466419654977e-06,E0,fcc,-6.009273 +13,Tetra,allKp,DMol3,Ni,PBE,-6.00927278719082,6.88955655598732e-06,33.0,1.0,0.0007453013435416682,-0.0007453013435416682,E0,fcc,-6.009228 +14,Tetra,allKp,DMol3,Ni,PBE,-6.00927278719082,6.88955655598732e-06,35.0,1.0,0.003930805232934086,0.003930805232934086,E0,fcc,-6.0095089999999995 +15,Tetra,allKp,DMol3,Ni,PBE,-6.00927278719082,6.88955655598732e-06,37.0,1.0,0.00021987367936201032,0.00021987367936201032,E0,fcc,-6.009286 +16,Tetra,allKp,DMol3,Ni,PBE,-6.00927278719082,6.88955655598732e-06,39.0,1.0,0.0003958414214668112,-0.0003958414214668112,E0,fcc,-6.009249 +17,Tetra,allKp,DMol3,Ni,PBE,-6.00927278719082,6.88955655598732e-06,41.0,1.0,0.00029599572942853186,-0.00029599572942853186,E0,fcc,-6.0092550000000005 +18,Tetra,allKp,DMol3,Ni,PBE,-6.00927278719082,6.88955655598732e-06,43.0,1.0,0.0002032327306889638,0.0002032327306889638,E0,fcc,-6.009285 +19,Tetra,allKp,DMol3,Ni,PBE,-6.00927278719082,6.88955655598732e-06,45.0,1.0,0.00012002798733851121,0.00012002798733851121,E0,fcc,-6.00928 +20,Tetra,allKp,DMol3,Ni,PBE,-6.00927278719082,6.88955655598732e-06,47.0,1.0,0.00026271383209721896,-0.00026271383209721896,E0,fcc,-6.009257 +21,Tetra,allKp,DMol3,Ni,PBE,-6.00927278719082,6.88955655598732e-06,49.0,1.0,2.018229530023191e-05,2.018229530023191e-05,E0,fcc,-6.009274 +22,Tetra,allKp,DMol3,Ni,PBE,-6.00927278719082,6.88955655598732e-06,51.0,1.0,8.674608999241808e-05,8.674608999241808e-05,E0,fcc,-6.009278 +23,Tetra,allKp,DMol3,Ni,PBE,-6.00927278719082,6.88955655598732e-06,53.0,1.0,9.630434538153364e-05,-9.630434538153364e-05,E0,fcc,-6.0092669999999995 +24,Tetra,allKp,DMol3,Ni,PBE,-6.00927278719082,6.88955655598732e-06,55.0,1.0,7.966339672326722e-05,-7.966339672326722e-05,E0,fcc,-6.009268 +25,Tetra,allKp,DMol3,Ni,PBE,-6.00927278719082,6.88955655598732e-06,57.0,1.0,0.00013666893599677762,0.00013666893599677762,E0,fcc,-6.009281 +26,Tetra,allKp,DMol3,Ni,PBE,-6.00927278719082,6.88955655598732e-06,59.0,1.0,3.682324397327846e-05,3.682324397327846e-05,E0,fcc,-6.009275 +0,Tetra,allKp,DMol3,Ni,PBE,11.0534717700977,3.19780699856037e-05,7.0,1.0,0.383845282140942,0.383845282140942,v0,fcc,11.0959 +1,Tetra,allKp,DMol3,Ni,PBE,11.0534717700977,3.19780699856037e-05,9.0,1.0,0.0997716385555464,0.0997716385555464,v0,fcc,11.0645 +2,Tetra,allKp,DMol3,Ni,PBE,11.0534717700977,3.19780699856037e-05,11.0,1.0,0.008791537336966766,-0.008791537336966766,v0,fcc,11.0525 +3,Tetra,allKp,DMol3,Ni,PBE,11.0534717700977,3.19780699856037e-05,13.0,1.0,0.02236193432354698,-0.02236193432354698,v0,fcc,11.050999999999998 +4,Tetra,allKp,DMol3,Ni,PBE,11.0534717700977,3.19780699856037e-05,15.0,1.0,0.026885399985724315,-0.026885399985724315,v0,fcc,11.0505 +5,Tetra,allKp,DMol3,Ni,PBE,11.0534717700977,3.19780699856037e-05,17.0,1.0,0.018743161793789046,-0.018743161793789046,v0,fcc,11.0514 +6,Tetra,allKp,DMol3,Ni,PBE,11.0534717700977,3.19780699856037e-05,19.0,1.0,0.009302325311790786,0.009302325311790786,v0,fcc,11.0545 +7,Tetra,allKp,DMol3,Ni,PBE,11.0534717700977,3.19780699856037e-05,21.0,1.0,0.006588245914468315,0.006588245914468315,v0,fcc,11.0542 +8,Tetra,allKp,DMol3,Ni,PBE,11.0534717700977,3.19780699856037e-05,23.0,1.0,0.010207018444226251,0.010207018444226251,v0,fcc,11.0546 +9,Tetra,allKp,DMol3,Ni,PBE,11.0534717700977,3.19780699856037e-05,25.0,1.0,0.0011600871198394422,0.0011600871198394422,v0,fcc,11.0536 +10,Tetra,allKp,DMol3,Ni,PBE,11.0534717700977,3.19780699856037e-05,27.0,1.0,0.0002553939874039751,0.0002553939874039751,v0,fcc,11.0535 +11,Tetra,allKp,DMol3,Ni,PBE,11.0534717700977,3.19780699856037e-05,29.0,1.0,0.002458685409902426,-0.002458685409902426,v0,fcc,11.0532 +12,Tetra,allKp,DMol3,Ni,PBE,11.0534717700977,3.19780699856037e-05,31.0,1.0,0.002458685409902426,-0.002458685409902426,v0,fcc,11.0532 +13,Tetra,allKp,DMol3,Ni,PBE,11.0534717700977,3.19780699856037e-05,33.0,1.0,0.0011600871198394422,0.0011600871198394422,v0,fcc,11.0536 +14,Tetra,allKp,DMol3,Ni,PBE,11.0534717700977,3.19780699856037e-05,35.0,1.0,0.006077457939660365,-0.006077457939660365,v0,fcc,11.0528 +15,Tetra,allKp,DMol3,Ni,PBE,11.0534717700977,3.19780699856037e-05,37.0,1.0,0.003874166517161914,0.003874166517161914,v0,fcc,11.0539 +16,Tetra,allKp,DMol3,Ni,PBE,11.0534717700977,3.19780699856037e-05,39.0,1.0,0.0002553939874039751,0.0002553939874039751,v0,fcc,11.0535 +17,Tetra,allKp,DMol3,Ni,PBE,11.0534717700977,3.19780699856037e-05,41.0,1.0,0.0011600871198394422,0.0011600871198394422,v0,fcc,11.0536 +18,Tetra,allKp,DMol3,Ni,PBE,11.0534717700977,3.19780699856037e-05,43.0,1.0,0.0002553939874039751,0.0002553939874039751,v0,fcc,11.0535 +19,Tetra,allKp,DMol3,Ni,PBE,11.0534717700977,3.19780699856037e-05,45.0,1.0,0.0002553939874039751,0.0002553939874039751,v0,fcc,11.0535 +20,Tetra,allKp,DMol3,Ni,PBE,11.0534717700977,3.19780699856037e-05,47.0,1.0,0.0002553939874039751,0.0002553939874039751,v0,fcc,11.0535 +21,Tetra,allKp,DMol3,Ni,PBE,11.0534717700977,3.19780699856037e-05,49.0,1.0,0.000649299145031492,-0.000649299145031492,v0,fcc,11.0534 +22,Tetra,allKp,DMol3,Ni,PBE,11.0534717700977,3.19780699856037e-05,51.0,1.0,0.0002553939874039751,0.0002553939874039751,v0,fcc,11.0535 +23,Tetra,allKp,DMol3,Ni,PBE,11.0534717700977,3.19780699856037e-05,53.0,1.0,0.000649299145031492,-0.000649299145031492,v0,fcc,11.0534 +24,Tetra,allKp,DMol3,Ni,PBE,11.0534717700977,3.19780699856037e-05,55.0,1.0,0.000649299145031492,-0.000649299145031492,v0,fcc,11.0534 +25,Tetra,allKp,DMol3,Ni,PBE,11.0534717700977,3.19780699856037e-05,57.0,1.0,0.0002553939874039751,0.0002553939874039751,v0,fcc,11.0535 +26,Tetra,allKp,DMol3,Ni,PBE,11.0534717700977,3.19780699856037e-05,59.0,1.0,0.0002553939874039751,0.0002553939874039751,v0,fcc,11.0535 +0,Tetra,allKp,DMol3,Ni,PBE,4.73875741314893,0.00795696304051303,7.0,1.0,9.975957238013448,-9.975957238013448,dB,fcc,4.266021 +1,Tetra,allKp,DMol3,Ni,PBE,4.73875741314893,0.00795696304051303,9.0,1.0,3.420230221095649,-3.420230221095649,dB,fcc,4.576681 +2,Tetra,allKp,DMol3,Ni,PBE,4.73875741314893,0.00795696304051303,11.0,1.0,2.553719810920976,2.553719810920976,dB,fcc,4.859772 +3,Tetra,allKp,DMol3,Ni,PBE,4.73875741314893,0.00795696304051303,13.0,1.0,0.328051965857864,0.328051965857864,dB,fcc,4.754303 +4,Tetra,allKp,DMol3,Ni,PBE,4.73875741314893,0.00795696304051303,15.0,1.0,0.1166848746801555,-0.1166848746801555,dB,fcc,4.7332279999999995 +5,Tetra,allKp,DMol3,Ni,PBE,4.73875741314893,0.00795696304051303,17.0,1.0,0.04552698019407763,-0.04552698019407763,dB,fcc,4.7366 +6,Tetra,allKp,DMol3,Ni,PBE,4.73875741314893,0.00795696304051303,19.0,1.0,0.028307276190319912,-0.028307276190319912,dB,fcc,4.7374160000000005 +7,Tetra,allKp,DMol3,Ni,PBE,4.73875741314893,0.00795696304051303,21.0,1.0,0.5447506782537729,-0.5447506782537729,dB,fcc,4.712943 +8,Tetra,allKp,DMol3,Ni,PBE,4.73875741314893,0.00795696304051303,23.0,1.0,0.9370265087999904,-0.9370265087999904,dB,fcc,4.694354 +9,Tetra,allKp,DMol3,Ni,PBE,4.73875741314893,0.00795696304051303,25.0,1.0,0.3105964679282676,-0.3105964679282676,dB,fcc,4.724039 +10,Tetra,allKp,DMol3,Ni,PBE,4.73875741314893,0.00795696304051303,27.0,1.0,0.14726251083387382,-0.14726251083387382,dB,fcc,4.731779 +11,Tetra,allKp,DMol3,Ni,PBE,4.73875741314893,0.00795696304051303,29.0,1.0,0.04187989968769895,0.04187989968769895,dB,fcc,4.740742 +12,Tetra,allKp,DMol3,Ni,PBE,4.73875741314893,0.00795696304051303,31.0,1.0,0.14078768481707374,0.14078768481707374,dB,fcc,4.745429 +13,Tetra,allKp,DMol3,Ni,PBE,4.73875741314893,0.00795696304051303,33.0,1.0,0.1814064827432819,-0.1814064827432819,dB,fcc,4.730161 +14,Tetra,allKp,DMol3,Ni,PBE,4.73875741314893,0.00795696304051303,35.0,1.0,7.011340403858049,-7.011340403858049,dB,fcc,4.406507 +15,Tetra,allKp,DMol3,Ni,PBE,4.73875741314893,0.00795696304051303,37.0,1.0,0.5048879075882241,-0.5048879075882241,dB,fcc,4.714832 +16,Tetra,allKp,DMol3,Ni,PBE,4.73875741314893,0.00795696304051303,39.0,1.0,0.278668266754646,-0.278668266754646,dB,fcc,4.7255519999999995 +17,Tetra,allKp,DMol3,Ni,PBE,4.73875741314893,0.00795696304051303,41.0,1.0,0.2710291333608262,-0.2710291333608262,dB,fcc,4.7259139999999995 +18,Tetra,allKp,DMol3,Ni,PBE,4.73875741314893,0.00795696304051303,43.0,1.0,0.1444347653234712,-0.1444347653234712,dB,fcc,4.731913 +19,Tetra,allKp,DMol3,Ni,PBE,4.73875741314893,0.00795696304051303,45.0,1.0,0.14143819918555722,-0.14143819918555722,dB,fcc,4.732055 +20,Tetra,allKp,DMol3,Ni,PBE,4.73875741314893,0.00795696304051303,47.0,1.0,0.22707246247870835,-0.22707246247870835,dB,fcc,4.727997 +21,Tetra,allKp,DMol3,Ni,PBE,4.73875741314893,0.00795696304051303,49.0,1.0,0.18092112343924302,-0.18092112343924302,dB,fcc,4.7301839999999995 +22,Tetra,allKp,DMol3,Ni,PBE,4.73875741314893,0.00795696304051303,51.0,1.0,0.2017071631986717,-0.2017071631986717,dB,fcc,4.7291989999999995 +23,Tetra,allKp,DMol3,Ni,PBE,4.73875741314893,0.00795696304051303,53.0,1.0,0.172290168858944,-0.172290168858944,dB,fcc,4.730593 +24,Tetra,allKp,DMol3,Ni,PBE,4.73875741314893,0.00795696304051303,55.0,1.0,0.1214751599851338,-0.1214751599851338,dB,fcc,4.733001 +25,Tetra,allKp,DMol3,Ni,PBE,4.73875741314893,0.00795696304051303,57.0,1.0,0.21804055890812613,-0.21804055890812613,dB,fcc,4.728425 +26,Tetra,allKp,DMol3,Ni,PBE,4.73875741314893,0.00795696304051303,59.0,1.0,0.21164647764201505,-0.21164647764201505,dB,fcc,4.728728 +0,Tetra,allKp,DMol3,Pd,PBE,150.723961856482,0.00342124398589375,7.0,1.0,0.27307128303454703,-0.27307128303454703,B,bcc,150.312378 +1,Tetra,allKp,DMol3,Pd,PBE,150.723961856482,0.00342124398589375,9.0,1.0,0.1213676586422214,0.1213676586422214,B,bcc,150.906892 +2,Tetra,allKp,DMol3,Pd,PBE,150.723961856482,0.00342124398589375,11.0,1.0,0.10409170617967177,0.10409170617967177,B,bcc,150.880853 +3,Tetra,allKp,DMol3,Pd,PBE,150.723961856482,0.00342124398589375,13.0,1.0,0.08343720197705068,-0.08343720197705068,B,bcc,150.59820200000001 +4,Tetra,allKp,DMol3,Pd,PBE,150.723961856482,0.00342124398589375,15.0,1.0,0.2534420219432242,-0.2534420219432242,B,bcc,150.341964 +5,Tetra,allKp,DMol3,Pd,PBE,150.723961856482,0.00342124398589375,17.0,1.0,0.014981787394569759,0.014981787394569759,B,bcc,150.746543 +6,Tetra,allKp,DMol3,Pd,PBE,150.723961856482,0.00342124398589375,19.0,1.0,0.060269211609824284,0.060269211609824284,B,bcc,150.81480200000001 +7,Tetra,allKp,DMol3,Pd,PBE,150.723961856482,0.00342124398589375,21.0,1.0,0.03283429051919786,0.03283429051919786,B,bcc,150.773451 +8,Tetra,allKp,DMol3,Pd,PBE,150.723961856482,0.00342124398589375,23.0,1.0,0.061656325468987326,-0.061656325468987326,B,bcc,150.631031 +9,Tetra,allKp,DMol3,Pd,PBE,150.723961856482,0.00342124398589375,25.0,1.0,0.01795344494976879,0.01795344494976879,B,bcc,150.751022 +10,Tetra,allKp,DMol3,Pd,PBE,150.723961856482,0.00342124398589375,27.0,1.0,0.012095716761581395,0.012095716761581395,B,bcc,150.742193 +11,Tetra,allKp,DMol3,Pd,PBE,150.723961856482,0.00342124398589375,29.0,1.0,0.014897336963133825,-0.014897336963133825,B,bcc,150.70150800000005 +12,Tetra,allKp,DMol3,Pd,PBE,150.723961856482,0.00342124398589375,31.0,1.0,0.02228236046101219,-0.02228236046101219,B,bcc,150.690377 +13,Tetra,allKp,DMol3,Pd,PBE,150.723961856482,0.00342124398589375,33.0,1.0,0.010783193515983149,-0.010783193515983149,B,bcc,150.70770900000005 +14,Tetra,allKp,DMol3,Pd,PBE,150.723961856482,0.00342124398589375,35.0,1.0,0.012741931197572009,0.012741931197572009,B,bcc,150.743167 +15,Tetra,allKp,DMol3,Pd,PBE,150.723961856482,0.00342124398589375,37.0,1.0,0.008544854686257276,0.008544854686257276,B,bcc,150.736841 +16,Tetra,allKp,DMol3,Pd,PBE,150.723961856482,0.00342124398589375,39.0,1.0,0.0030418895744985385,-0.0030418895744985385,B,bcc,150.719377 +17,Tetra,allKp,DMol3,Pd,PBE,150.723961856482,0.00342124398589375,41.0,1.0,0.01740855014611423,-0.01740855014611423,B,bcc,150.697723 +18,Tetra,allKp,DMol3,Pd,PBE,150.723961856482,0.00342124398589375,43.0,1.0,0.007686141167798838,-0.007686141167798838,B,bcc,150.712377 +19,Tetra,allKp,DMol3,Pd,PBE,150.723961856482,0.00342124398589375,45.0,1.0,0.0066951156230920785,0.0066951156230920785,B,bcc,150.734053 +20,Tetra,allKp,DMol3,Pd,PBE,150.723961856482,0.00342124398589375,47.0,1.0,0.00955929192713932,0.00955929192713932,B,bcc,150.73837 +21,Tetra,allKp,DMol3,Pd,PBE,150.723961856482,0.00342124398589375,49.0,1.0,0.0040304516993318286,-0.0040304516993318286,B,bcc,150.71788700000005 +22,Tetra,allKp,DMol3,Pd,PBE,150.723961856482,0.00342124398589375,51.0,1.0,0.0040304516993318286,-0.0040304516993318286,B,bcc,150.71788700000005 +23,Tetra,allKp,DMol3,Pd,PBE,150.723961856482,0.00342124398589375,53.0,1.0,7.55397354115887e-05,-7.55397354115887e-05,B,bcc,150.723848 +24,Tetra,allKp,DMol3,Pd,PBE,150.723961856482,0.00342124398589375,55.0,1.0,0.0009627822279276775,0.0009627822279276775,B,bcc,150.72541299999997 +25,Tetra,allKp,DMol3,Pd,PBE,150.723961856482,0.00342124398589375,57.0,1.0,0.00600226823298061,-0.00600226823298061,B,bcc,150.714915 +26,Tetra,allKp,DMol3,Pd,PBE,150.723961856482,0.00342124398589375,59.0,1.0,0.002385250144551186,0.002385250144551186,B,bcc,150.72755700000005 +0,Tetra,allKp,DMol3,Pd,PBE,-3.45185930504911,3.51303104413095e-06,7.0,1.0,0.1001111182554634,0.1001111182554634,E0,bcc,-3.455315 +1,Tetra,allKp,DMol3,Pd,PBE,-3.45185930504911,3.51303104413095e-06,9.0,1.0,0.08994268527539387,0.08994268527539387,E0,bcc,-3.454964 +2,Tetra,allKp,DMol3,Pd,PBE,-3.45185930504911,3.51303104413095e-06,11.0,1.0,0.08077690319045426,-0.08077690319045426,E0,bcc,-3.449071 +3,Tetra,allKp,DMol3,Pd,PBE,-3.45185930504911,3.51303104413095e-06,13.0,1.0,0.022837114130257626,-0.022837114130257626,E0,bcc,-3.4510709999999998 +4,Tetra,allKp,DMol3,Pd,PBE,-3.45185930504911,3.51303104413095e-06,15.0,1.0,0.014070531501083424,0.014070531501083424,E0,bcc,-3.4523449999999998 +5,Tetra,allKp,DMol3,Pd,PBE,-3.45185930504911,3.51303104413095e-06,17.0,1.0,0.01757588873922602,0.01757588873922602,E0,bcc,-3.4524660000000003 +6,Tetra,allKp,DMol3,Pd,PBE,-3.45185930504911,3.51303104413095e-06,19.0,1.0,0.005455177412202496,-0.005455177412202496,E0,bcc,-3.4516709999999997 +7,Tetra,allKp,DMol3,Pd,PBE,-3.45185930504911,3.51303104413095e-06,21.0,1.0,0.010582848744025606,-0.010582848744025606,E0,bcc,-3.4514940000000003 +8,Tetra,allKp,DMol3,Pd,PBE,-3.45185930504911,3.51303104413095e-06,23.0,1.0,0.003774923529453692,-0.003774923529453692,E0,bcc,-3.4517290000000003 +9,Tetra,allKp,DMol3,Pd,PBE,-3.45185930504911,3.51303104413095e-06,25.0,1.0,0.0007620544983272241,-0.0007620544983272241,E0,bcc,-3.451833 +10,Tetra,allKp,DMol3,Pd,PBE,-3.45185930504911,3.51303104413095e-06,27.0,1.0,0.0011096932326983618,-0.0011096932326983618,E0,bcc,-3.451821 +11,Tetra,allKp,DMol3,Pd,PBE,-3.45185930504911,3.51303104413095e-06,29.0,1.0,0.0014863018615779132,-0.0014863018615779132,E0,bcc,-3.451808 +12,Tetra,allKp,DMol3,Pd,PBE,-3.45185930504911,3.51303104413095e-06,31.0,1.0,0.001352747802369419,0.001352747802369419,E0,bcc,-3.4519059999999997 +13,Tetra,allKp,DMol3,Pd,PBE,-3.45185930504911,3.51303104413095e-06,33.0,1.0,0.00048365096647373835,0.00048365096647373835,E0,bcc,-3.4518760000000004 +14,Tetra,allKp,DMol3,Pd,PBE,-3.45185930504911,3.51303104413095e-06,35.0,1.0,0.00024059639678981572,-0.00024059639678981572,E0,bcc,-3.451851 +15,Tetra,allKp,DMol3,Pd,PBE,-3.45185930504911,3.51303104413095e-06,37.0,1.0,0.0009069039709850812,-0.0009069039709850812,E0,bcc,-3.451828 +16,Tetra,allKp,DMol3,Pd,PBE,-3.45185930504911,3.51303104413095e-06,39.0,1.0,0.00050132544755852,-0.00050132544755852,E0,bcc,-3.4518419999999996 +17,Tetra,allKp,DMol3,Pd,PBE,-3.45185930504911,3.51303104413095e-06,41.0,1.0,0.0005882351311480879,-0.0005882351311480879,E0,bcc,-3.451839 +18,Tetra,allKp,DMol3,Pd,PBE,-3.45185930504911,3.51303104413095e-06,43.0,1.0,0.00015368671320024768,-0.00015368671320024768,E0,bcc,-3.451854 +19,Tetra,allKp,DMol3,Pd,PBE,-3.45185930504911,3.51303104413095e-06,45.0,1.0,0.00016498212663674537,0.00016498212663674537,E0,bcc,-3.451865 +20,Tetra,allKp,DMol3,Pd,PBE,-3.45185930504911,3.51303104413095e-06,47.0,1.0,4.9102548513032865e-05,4.9102548513032865e-05,E0,bcc,-3.451861 +21,Tetra,allKp,DMol3,Pd,PBE,-3.45185930504911,3.51303104413095e-06,49.0,1.0,6.677702961067963e-05,-6.677702961067963e-05,E0,bcc,-3.451857 +22,Tetra,allKp,DMol3,Pd,PBE,-3.45185930504911,3.51303104413095e-06,51.0,1.0,6.677702961067963e-05,-6.677702961067963e-05,E0,bcc,-3.451857 +23,Tetra,allKp,DMol3,Pd,PBE,-3.45185930504911,3.51303104413095e-06,53.0,1.0,0.0002695662913239602,-0.0002695662913239602,E0,bcc,-3.45185 +24,Tetra,allKp,DMol3,Pd,PBE,-3.45185930504911,3.51303104413095e-06,55.0,1.0,0.00035647597490066305,-0.00035647597490066305,E0,bcc,-3.4518470000000003 +25,Tetra,allKp,DMol3,Pd,PBE,-3.45185930504911,3.51303104413095e-06,57.0,1.0,0.00018265660773439212,-0.00018265660773439212,E0,bcc,-3.451853 +26,Tetra,allKp,DMol3,Pd,PBE,-3.45185930504911,3.51303104413095e-06,59.0,1.0,0.0001070423375684565,0.0001070423375684565,E0,bcc,-3.451863 +0,Tetra,allKp,DMol3,Pd,PBE,15.7939882562581,2.88987659063336e-05,7.0,1.0,0.3020880031552177,0.3020880031552177,v0,bcc,15.8417 +1,Tetra,allKp,DMol3,Pd,PBE,15.7939882562581,2.88987659063336e-05,9.0,1.0,0.033631427703487815,0.033631427703487815,v0,bcc,15.7993 +2,Tetra,allKp,DMol3,Pd,PBE,15.7939882562581,2.88987659063336e-05,11.0,1.0,0.0068903195345170025,-0.0068903195345170025,v0,bcc,15.7929 +3,Tetra,allKp,DMol3,Pd,PBE,15.7939882562581,2.88987659063336e-05,13.0,1.0,0.021452822448172343,-0.021452822448172343,v0,bcc,15.7906 +4,Tetra,allKp,DMol3,Pd,PBE,15.7939882562581,2.88987659063336e-05,15.0,1.0,0.019068924789832468,0.019068924789832468,v0,bcc,15.797 +5,Tetra,allKp,DMol3,Pd,PBE,15.7939882562581,2.88987659063336e-05,17.0,1.0,0.015270010986267759,0.015270010986267759,v0,bcc,15.7964 +6,Tetra,allKp,DMol3,Pd,PBE,15.7939882562581,2.88987659063336e-05,19.0,1.0,0.0026069649743891464,0.0026069649743891464,v0,bcc,15.7944 +7,Tetra,allKp,DMol3,Pd,PBE,15.7939882562581,2.88987659063336e-05,21.0,1.0,0.008305335679730588,0.008305335679730588,v0,bcc,15.7953 +8,Tetra,allKp,DMol3,Pd,PBE,15.7939882562581,2.88987659063336e-05,23.0,1.0,0.005772726477361612,0.005772726477361612,v0,bcc,15.7949 +9,Tetra,allKp,DMol3,Pd,PBE,15.7939882562581,2.88987659063336e-05,25.0,1.0,0.001973812673796903,0.001973812673796903,v0,bcc,15.7943 +10,Tetra,allKp,DMol3,Pd,PBE,15.7939882562581,2.88987659063336e-05,27.0,1.0,0.0018251011297678054,-0.0018251011297678054,v0,bcc,15.7937 +11,Tetra,allKp,DMol3,Pd,PBE,15.7939882562581,2.88987659063336e-05,29.0,1.0,0.0018251011297678054,-0.0018251011297678054,v0,bcc,15.7937 +12,Tetra,allKp,DMol3,Pd,PBE,15.7939882562581,2.88987659063336e-05,31.0,1.0,0.0005587965285720715,-0.0005587965285720715,v0,bcc,15.7939 +13,Tetra,allKp,DMol3,Pd,PBE,15.7939882562581,2.88987659063336e-05,33.0,1.0,0.0013406603732046595,0.0013406603732046595,v0,bcc,15.7942 +14,Tetra,allKp,DMol3,Pd,PBE,15.7939882562581,2.88987659063336e-05,35.0,1.0,0.001973812673796903,0.001973812673796903,v0,bcc,15.7943 +15,Tetra,allKp,DMol3,Pd,PBE,15.7939882562581,2.88987659063336e-05,37.0,1.0,0.0007075080726124157,0.0007075080726124157,v0,bcc,15.7941 +16,Tetra,allKp,DMol3,Pd,PBE,15.7939882562581,2.88987659063336e-05,39.0,1.0,0.0018251011297678054,-0.0018251011297678054,v0,bcc,15.7937 +17,Tetra,allKp,DMol3,Pd,PBE,15.7939882562581,2.88987659063336e-05,41.0,1.0,0.0011919488291755624,-0.0011919488291755624,v0,bcc,15.7938 +18,Tetra,allKp,DMol3,Pd,PBE,15.7939882562581,2.88987659063336e-05,43.0,1.0,0.0007075080726124157,0.0007075080726124157,v0,bcc,15.7941 +19,Tetra,allKp,DMol3,Pd,PBE,15.7939882562581,2.88987659063336e-05,45.0,1.0,0.0007075080726124157,0.0007075080726124157,v0,bcc,15.7941 +20,Tetra,allKp,DMol3,Pd,PBE,15.7939882562581,2.88987659063336e-05,47.0,1.0,0.0005587965285720715,-0.0005587965285720715,v0,bcc,15.7939 +21,Tetra,allKp,DMol3,Pd,PBE,15.7939882562581,2.88987659063336e-05,49.0,1.0,7.435577202017212e-05,7.435577202017212e-05,v0,bcc,15.794 +22,Tetra,allKp,DMol3,Pd,PBE,15.7939882562581,2.88987659063336e-05,51.0,1.0,7.435577202017212e-05,7.435577202017212e-05,v0,bcc,15.794 +23,Tetra,allKp,DMol3,Pd,PBE,15.7939882562581,2.88987659063336e-05,53.0,1.0,0.0005587965285720715,-0.0005587965285720715,v0,bcc,15.7939 +24,Tetra,allKp,DMol3,Pd,PBE,15.7939882562581,2.88987659063336e-05,55.0,1.0,7.435577202017212e-05,7.435577202017212e-05,v0,bcc,15.794 +25,Tetra,allKp,DMol3,Pd,PBE,15.7939882562581,2.88987659063336e-05,57.0,1.0,7.435577202017212e-05,7.435577202017212e-05,v0,bcc,15.794 +26,Tetra,allKp,DMol3,Pd,PBE,15.7939882562581,2.88987659063336e-05,59.0,1.0,7.435577202017212e-05,7.435577202017212e-05,v0,bcc,15.794 +0,Tetra,allKp,DMol3,Pd,PBE,5.44804440586683,0.000634713838509114,7.0,1.0,0.7084451408888431,-0.7084451408888431,dB,bcc,5.409448 +1,Tetra,allKp,DMol3,Pd,PBE,5.44804440586683,0.000634713838509114,9.0,1.0,0.3458012538690429,-0.3458012538690429,dB,bcc,5.4292050000000005 +2,Tetra,allKp,DMol3,Pd,PBE,5.44804440586683,0.000634713838509114,11.0,1.0,0.14628357515932205,0.14628357515932205,dB,bcc,5.456014 +3,Tetra,allKp,DMol3,Pd,PBE,5.44804440586683,0.000634713838509114,13.0,1.0,0.7377068015431402,0.7377068015431402,dB,bcc,5.4882349999999995 +4,Tetra,allKp,DMol3,Pd,PBE,5.44804440586683,0.000634713838509114,15.0,1.0,0.2909925963481093,-0.2909925963481093,dB,bcc,5.432191 +5,Tetra,allKp,DMol3,Pd,PBE,5.44804440586683,0.000634713838509114,17.0,1.0,0.4316118613407128,-0.4316118613407128,dB,bcc,5.42453 +6,Tetra,allKp,DMol3,Pd,PBE,5.44804440586683,0.000634713838509114,19.0,1.0,0.19086492495605487,-0.19086492495605487,dB,bcc,5.437646 +7,Tetra,allKp,DMol3,Pd,PBE,5.44804440586683,0.000634713838509114,21.0,1.0,0.1741433285054221,-0.1741433285054221,dB,bcc,5.438557 +8,Tetra,allKp,DMol3,Pd,PBE,5.44804440586683,0.000634713838509114,23.0,1.0,0.09624727227852208,0.09624727227852208,dB,bcc,5.453288 +9,Tetra,allKp,DMol3,Pd,PBE,5.44804440586683,0.000634713838509114,25.0,1.0,0.09947433359747694,-0.09947433359747694,dB,bcc,5.442625 +10,Tetra,allKp,DMol3,Pd,PBE,5.44804440586683,0.000634713838509114,27.0,1.0,0.054379037916415185,0.054379037916415185,dB,bcc,5.451007 +11,Tetra,allKp,DMol3,Pd,PBE,5.44804440586683,0.000634713838509114,29.0,1.0,0.09900055380165416,0.09900055380165416,dB,bcc,5.453437999999999 +12,Tetra,allKp,DMol3,Pd,PBE,5.44804440586683,0.000634713838509114,31.0,1.0,0.03264646909365753,0.03264646909365753,dB,bcc,5.449823 +13,Tetra,allKp,DMol3,Pd,PBE,5.44804440586683,0.000634713838509114,33.0,1.0,0.06852744927721154,-0.06852744927721154,dB,bcc,5.444311 +14,Tetra,allKp,DMol3,Pd,PBE,5.44804440586683,0.000634713838509114,35.0,1.0,0.0811925442837169,-0.0811925442837169,dB,bcc,5.443621 +15,Tetra,allKp,DMol3,Pd,PBE,5.44804440586683,0.000634713838509114,37.0,1.0,0.01588816222271084,0.01588816222271084,dB,bcc,5.44891 +16,Tetra,allKp,DMol3,Pd,PBE,5.44804440586683,0.000634713838509114,39.0,1.0,0.09138314158762006,0.09138314158762006,dB,bcc,5.453023 +17,Tetra,allKp,DMol3,Pd,PBE,5.44804440586683,0.000634713838509114,41.0,1.0,0.09158504889931372,0.09158504889931372,dB,bcc,5.453034 +18,Tetra,allKp,DMol3,Pd,PBE,5.44804440586683,0.000634713838509114,43.0,1.0,0.030623940308447457,-0.030623940308447457,dB,bcc,5.446376 +19,Tetra,allKp,DMol3,Pd,PBE,5.44804440586683,0.000634713838509114,45.0,1.0,0.061240430845920714,-0.061240430845920714,dB,bcc,5.444708 +20,Tetra,allKp,DMol3,Pd,PBE,5.44804440586683,0.000634713838509114,47.0,1.0,0.01313142503133765,-0.01313142503133765,dB,bcc,5.447329 +21,Tetra,allKp,DMol3,Pd,PBE,5.44804440586683,0.000634713838509114,49.0,1.0,0.0028743182232726853,0.0028743182232726853,dB,bcc,5.448201 +22,Tetra,allKp,DMol3,Pd,PBE,5.44804440586683,0.000634713838509114,51.0,1.0,0.0028743182232726853,0.0028743182232726853,dB,bcc,5.448201 +23,Tetra,allKp,DMol3,Pd,PBE,5.44804440586683,0.000634713838509114,53.0,1.0,0.03963980416247007,0.03963980416247007,dB,bcc,5.450204 +24,Tetra,allKp,DMol3,Pd,PBE,5.44804440586683,0.000634713838509114,55.0,1.0,0.012969683808198991,0.012969683808198991,dB,bcc,5.4487510000000015 +25,Tetra,allKp,DMol3,Pd,PBE,5.44804440586683,0.000634713838509114,57.0,1.0,0.009115089675765171,0.009115089675765171,dB,bcc,5.4485410000000005 +26,Tetra,allKp,DMol3,Pd,PBE,5.44804440586683,0.000634713838509114,59.0,1.0,0.014985301256926837,-0.014985301256926837,dB,bcc,5.447228 +0,Tetra,allKp,DMol3,Pd,PBE,155.39756701788,0.0070647124565259905,7.0,1.0,0.6852925939036499,-0.6852925939036499,B,fcc,154.332639 +1,Tetra,allKp,DMol3,Pd,PBE,155.39756701788,0.0070647124565259905,9.0,1.0,0.2678362281387142,0.2678362281387142,B,fcc,155.813778 +2,Tetra,allKp,DMol3,Pd,PBE,155.39756701788,0.0070647124565259905,11.0,1.0,0.15202231711441025,0.15202231711441025,B,fcc,155.633806 +3,Tetra,allKp,DMol3,Pd,PBE,155.39756701788,0.0070647124565259905,13.0,1.0,0.10747207007480314,0.10747207007480314,B,fcc,155.564576 +4,Tetra,allKp,DMol3,Pd,PBE,155.39756701788,0.0070647124565259905,15.0,1.0,0.07137242880207904,-0.07137242880207904,B,fcc,155.286656 +5,Tetra,allKp,DMol3,Pd,PBE,155.39756701788,0.0070647124565259905,17.0,1.0,0.021874227848164843,-0.021874227848164843,B,fcc,155.363575 +6,Tetra,allKp,DMol3,Pd,PBE,155.39756701788,0.0070647124565259905,19.0,1.0,0.02633826170219795,-0.02633826170219795,B,fcc,155.35663799999998 +7,Tetra,allKp,DMol3,Pd,PBE,155.39756701788,0.0070647124565259905,21.0,1.0,0.06556858262027034,0.06556858262027034,B,fcc,155.499459 +8,Tetra,allKp,DMol3,Pd,PBE,155.39756701788,0.0070647124565259905,23.0,1.0,0.03463437887271816,0.03463437887271816,B,fcc,155.45138799999995 +9,Tetra,allKp,DMol3,Pd,PBE,155.39756701788,0.0070647124565259905,25.0,1.0,0.061821442718553006,-0.061821442718553006,B,fcc,155.301498 +10,Tetra,allKp,DMol3,Pd,PBE,155.39756701788,0.0070647124565259905,27.0,1.0,0.013511806061667868,-0.013511806061667868,B,fcc,155.37657 +11,Tetra,allKp,DMol3,Pd,PBE,155.39756701788,0.0070647124565259905,29.0,1.0,0.02279764271723676,0.02279764271723676,B,fcc,155.432994 +12,Tetra,allKp,DMol3,Pd,PBE,155.39756701788,0.0070647124565259905,31.0,1.0,0.0607313125495348,0.0607313125495348,B,fcc,155.491942 +13,Tetra,allKp,DMol3,Pd,PBE,155.39756701788,0.0070647124565259905,33.0,1.0,0.00034171569746506474,-0.00034171569746506474,B,fcc,155.397036 +14,Tetra,allKp,DMol3,Pd,PBE,155.39756701788,0.0070647124565259905,35.0,1.0,0.006332133963771172,0.006332133963771172,B,fcc,155.407407 +15,Tetra,allKp,DMol3,Pd,PBE,155.39756701788,0.0070647124565259905,37.0,1.0,0.011762077406201698,0.011762077406201698,B,fcc,155.415845 +16,Tetra,allKp,DMol3,Pd,PBE,155.39756701788,0.0070647124565259905,39.0,1.0,0.020523498850088646,-0.020523498850088646,B,fcc,155.365674 +17,Tetra,allKp,DMol3,Pd,PBE,155.39756701788,0.0070647124565259905,41.0,1.0,0.010231808917687012,0.010231808917687012,B,fcc,155.413467 +18,Tetra,allKp,DMol3,Pd,PBE,155.39756701788,0.0070647124565259905,43.0,1.0,0.013472528895926587,0.013472528895926587,B,fcc,155.41850300000004 +19,Tetra,allKp,DMol3,Pd,PBE,155.39756701788,0.0070647124565259905,45.0,1.0,0.010392686597300442,0.010392686597300442,B,fcc,155.413717 +20,Tetra,allKp,DMol3,Pd,PBE,155.39756701788,0.0070647124565259905,47.0,1.0,0.003293499363091707,-0.003293499363091707,B,fcc,155.392449 +21,Tetra,allKp,DMol3,Pd,PBE,155.39756701788,0.0070647124565259905,49.0,1.0,0.011726040805966974,0.011726040805966974,B,fcc,155.415789 +22,Tetra,allKp,DMol3,Pd,PBE,155.39756701788,0.0070647124565259905,51.0,1.0,0.01869333135483405,0.01869333135483405,B,fcc,155.426616 +23,Tetra,allKp,DMol3,Pd,PBE,155.39756701788,0.0070647124565259905,53.0,1.0,0.010157828196971074,-0.010157828196971074,B,fcc,155.38178200000004 +24,Tetra,allKp,DMol3,Pd,PBE,155.39756701788,0.0070647124565259905,55.0,1.0,0.010054199959362476,0.010054199959362476,B,fcc,155.41319099999996 +25,Tetra,allKp,DMol3,Pd,PBE,155.39756701788,0.0070647124565259905,57.0,1.0,0.009636561503106352,0.009636561503106352,B,fcc,155.412542 +26,Tetra,allKp,DMol3,Pd,PBE,155.39756701788,0.0070647124565259905,59.0,1.0,0.004812184658684907,-0.004812184658684907,B,fcc,155.390089 +0,Tetra,allKp,DMol3,Pd,PBE,-3.49521946384851,1.3168810269295802e-05,7.0,1.0,0.024303591156334483,-0.024303591156334483,E0,fcc,-3.4943699999999995 +1,Tetra,allKp,DMol3,Pd,PBE,-3.49521946384851,1.3168810269295802e-05,9.0,1.0,0.1838092348117215,0.1838092348117215,E0,fcc,-3.501644 +2,Tetra,allKp,DMol3,Pd,PBE,-3.49521946384851,1.3168810269295802e-05,11.0,1.0,0.1347401471415592,-0.1347401471415592,E0,fcc,-3.49051 +3,Tetra,allKp,DMol3,Pd,PBE,-3.49521946384851,1.3168810269295802e-05,13.0,1.0,0.001386575264046784,-0.001386575264046784,E0,fcc,-3.495171 +4,Tetra,allKp,DMol3,Pd,PBE,-3.49521946384851,1.3168810269295802e-05,15.0,1.0,0.02098684100032184,0.02098684100032184,E0,fcc,-3.495953 +5,Tetra,allKp,DMol3,Pd,PBE,-3.49521946384851,1.3168810269295802e-05,17.0,1.0,0.011028316032707085,-0.011028316032707085,E0,fcc,-3.4948339999999996 +6,Tetra,allKp,DMol3,Pd,PBE,-3.49521946384851,1.3168810269295802e-05,19.0,1.0,0.020870330348480747,-0.020870330348480747,E0,fcc,-3.4944900000000003 +7,Tetra,allKp,DMol3,Pd,PBE,-3.49521946384851,1.3168810269295802e-05,21.0,1.0,0.008255165504613514,0.008255165504613514,E0,fcc,-3.495508 +8,Tetra,allKp,DMol3,Pd,PBE,-3.49521946384851,1.3168810269295802e-05,23.0,1.0,0.01123065820474325,0.01123065820474325,E0,fcc,-3.4956120000000004 +9,Tetra,allKp,DMol3,Pd,PBE,-3.49521946384851,1.3168810269295802e-05,25.0,1.0,0.00968362221630914,-0.00968362221630914,E0,fcc,-3.494881 +10,Tetra,allKp,DMol3,Pd,PBE,-3.49521946384851,1.3168810269295802e-05,27.0,1.0,0.001531696422623804,0.001531696422623804,E0,fcc,-3.4952730000000005 +11,Tetra,allKp,DMol3,Pd,PBE,-3.49521946384851,1.3168810269295802e-05,29.0,1.0,0.0062524300333782114,0.0062524300333782114,E0,fcc,-3.4954379999999996 +12,Tetra,allKp,DMol3,Pd,PBE,-3.49521946384851,1.3168810269295802e-05,31.0,1.0,0.0014437962775059306,-0.0014437962775059306,E0,fcc,-3.495169 +13,Tetra,allKp,DMol3,Pd,PBE,-3.49521946384851,1.3168810269295802e-05,33.0,1.0,0.0014724067842418569,-0.0014724067842418569,E0,fcc,-3.495168 +14,Tetra,allKp,DMol3,Pd,PBE,-3.49521946384851,1.3168810269295802e-05,35.0,1.0,0.0032483268265252573,0.0032483268265252573,E0,fcc,-3.495333 +15,Tetra,allKp,DMol3,Pd,PBE,-3.49521946384851,1.3168810269295802e-05,37.0,1.0,0.001503085915875172,0.001503085915875172,E0,fcc,-3.495272 +16,Tetra,allKp,DMol3,Pd,PBE,-3.49521946384851,1.3168810269295802e-05,39.0,1.0,0.0017299013448270747,-0.0017299013448270747,E0,fcc,-3.4951589999999997 +17,Tetra,allKp,DMol3,Pd,PBE,-3.49521946384851,1.3168810269295802e-05,41.0,1.0,0.0013028123687618062,0.0013028123687618062,E0,fcc,-3.4952650000000003 +18,Tetra,allKp,DMol3,Pd,PBE,-3.49521946384851,1.3168810269295802e-05,43.0,1.0,0.001531696422623804,0.001531696422623804,E0,fcc,-3.4952730000000005 +19,Tetra,allKp,DMol3,Pd,PBE,-3.49521946384851,1.3168810269295802e-05,45.0,1.0,0.00029937600823405966,-0.00029937600823405966,E0,fcc,-3.4952089999999996 +20,Tetra,allKp,DMol3,Pd,PBE,-3.49521946384851,1.3168810269295802e-05,47.0,1.0,0.0002707655014981336,-0.0002707655014981336,E0,fcc,-3.4952099999999997 +21,Tetra,allKp,DMol3,Pd,PBE,-3.49521946384851,1.3168810269295802e-05,49.0,1.0,0.0010739283148998087,0.0010739283148998087,E0,fcc,-3.495257 +22,Tetra,allKp,DMol3,Pd,PBE,-3.49521946384851,1.3168810269295802e-05,51.0,1.0,0.0008164337543145907,0.0008164337543145907,E0,fcc,-3.495248 +23,Tetra,allKp,DMol3,Pd,PBE,-3.49521946384851,1.3168810269295802e-05,53.0,1.0,0.0007571441159453492,-0.0007571441159453492,E0,fcc,-3.495193 +24,Tetra,allKp,DMol3,Pd,PBE,-3.49521946384851,1.3168810269295802e-05,55.0,1.0,0.000501718180270226,0.000501718180270226,E0,fcc,-3.4952370000000004 +25,Tetra,allKp,DMol3,Pd,PBE,-3.49521946384851,1.3168810269295802e-05,57.0,1.0,0.0010453178081638826,0.0010453178081638826,E0,fcc,-3.495256 +26,Tetra,allKp,DMol3,Pd,PBE,-3.49521946384851,1.3168810269295802e-05,59.0,1.0,0.00041381803515235286,-0.00041381803515235286,E0,fcc,-3.4952050000000003 +0,Tetra,allKp,DMol3,Pd,PBE,15.6498045409179,7.87047543354028e-05,7.0,1.0,0.1871937697720376,0.1871937697720376,v0,fcc,15.6791 +1,Tetra,allKp,DMol3,Pd,PBE,15.6498045409179,7.87047543354028e-05,9.0,1.0,0.01083373966535605,0.01083373966535605,v0,fcc,15.6515 +2,Tetra,allKp,DMol3,Pd,PBE,15.6498045409179,7.87047543354028e-05,11.0,1.0,0.06386954582062819,0.06386954582062819,v0,fcc,15.6598 +3,Tetra,allKp,DMol3,Pd,PBE,15.6498045409179,7.87047543354028e-05,13.0,1.0,0.005140900742854898,-0.005140900742854898,v0,fcc,15.649 +4,Tetra,allKp,DMol3,Pd,PBE,15.6498045409179,7.87047543354028e-05,15.0,1.0,0.005779886359193324,-0.005779886359193324,v0,fcc,15.6489 +5,Tetra,allKp,DMol3,Pd,PBE,15.6498045409179,7.87047543354028e-05,17.0,1.0,0.013447713755129586,-0.013447713755129586,v0,fcc,15.6477 +6,Tetra,allKp,DMol3,Pd,PBE,15.6498045409179,7.87047543354028e-05,19.0,1.0,0.025530408840912847,0.025530408840912847,v0,fcc,15.6538 +7,Tetra,allKp,DMol3,Pd,PBE,15.6498045409179,7.87047543354028e-05,21.0,1.0,0.0031659122694084377,0.0031659122694084377,v0,fcc,15.6503 +8,Tetra,allKp,DMol3,Pd,PBE,15.6498045409179,7.87047543354028e-05,23.0,1.0,0.009613800057155779,-0.009613800057155779,v0,fcc,15.6483 +9,Tetra,allKp,DMol3,Pd,PBE,15.6498045409179,7.87047543354028e-05,25.0,1.0,0.00763881158370932,0.00763881158370932,v0,fcc,15.651 +10,Tetra,allKp,DMol3,Pd,PBE,15.6498045409179,7.87047543354028e-05,27.0,1.0,0.0050828691184010176,0.0050828691184010176,v0,fcc,15.6506 +11,Tetra,allKp,DMol3,Pd,PBE,15.6498045409179,7.87047543354028e-05,29.0,1.0,0.0019459726612195188,-0.0019459726612195188,v0,fcc,15.6495 +12,Tetra,allKp,DMol3,Pd,PBE,15.6498045409179,7.87047543354028e-05,31.0,1.0,0.001306987044892443,-0.001306987044892443,v0,fcc,15.6496 +13,Tetra,allKp,DMol3,Pd,PBE,15.6498045409179,7.87047543354028e-05,33.0,1.0,0.0044438835020625895,0.0044438835020625895,v0,fcc,15.6505 +14,Tetra,allKp,DMol3,Pd,PBE,15.6498045409179,7.87047543354028e-05,35.0,1.0,2.901581222694067e-05,-2.901581222694067e-05,v0,fcc,15.6498 +15,Tetra,allKp,DMol3,Pd,PBE,15.6498045409179,7.87047543354028e-05,37.0,1.0,2.901581222694067e-05,-2.901581222694067e-05,v0,fcc,15.6498 +16,Tetra,allKp,DMol3,Pd,PBE,15.6498045409179,7.87047543354028e-05,39.0,1.0,0.0025269266530813625,0.0025269266530813625,v0,fcc,15.6502 +17,Tetra,allKp,DMol3,Pd,PBE,15.6498045409179,7.87047543354028e-05,41.0,1.0,0.0018879410367542866,0.0018879410367542866,v0,fcc,15.6501 +18,Tetra,allKp,DMol3,Pd,PBE,15.6498045409179,7.87047543354028e-05,43.0,1.0,2.901581222694067e-05,-2.901581222694067e-05,v0,fcc,15.6498 +19,Tetra,allKp,DMol3,Pd,PBE,15.6498045409179,7.87047543354028e-05,45.0,1.0,0.001306987044892443,-0.001306987044892443,v0,fcc,15.6496 +20,Tetra,allKp,DMol3,Pd,PBE,15.6498045409179,7.87047543354028e-05,47.0,1.0,0.0025269266530813625,0.0025269266530813625,v0,fcc,15.6502 +21,Tetra,allKp,DMol3,Pd,PBE,15.6498045409179,7.87047543354028e-05,49.0,1.0,0.0006099698041001351,0.0006099698041001351,v0,fcc,15.6499 +22,Tetra,allKp,DMol3,Pd,PBE,15.6498045409179,7.87047543354028e-05,51.0,1.0,2.901581222694067e-05,-2.901581222694067e-05,v0,fcc,15.6498 +23,Tetra,allKp,DMol3,Pd,PBE,15.6498045409179,7.87047543354028e-05,53.0,1.0,0.001248955420427211,0.001248955420427211,v0,fcc,15.65 +24,Tetra,allKp,DMol3,Pd,PBE,15.6498045409179,7.87047543354028e-05,55.0,1.0,0.0018879410367542866,0.0018879410367542866,v0,fcc,15.6501 +25,Tetra,allKp,DMol3,Pd,PBE,15.6498045409179,7.87047543354028e-05,57.0,1.0,0.0006099698041001351,0.0006099698041001351,v0,fcc,15.6499 +26,Tetra,allKp,DMol3,Pd,PBE,15.6498045409179,7.87047543354028e-05,59.0,1.0,0.0006680014285653671,-0.0006680014285653671,v0,fcc,15.6497 +0,Tetra,allKp,DMol3,Pd,PBE,5.4846636451814295,0.000803055875749012,7.0,1.0,2.223375088617588,-2.223375088617588,dB,fcc,5.362719 +1,Tetra,allKp,DMol3,Pd,PBE,5.4846636451814295,0.000803055875749012,9.0,1.0,1.1191505833790945,-1.1191505833790945,dB,fcc,5.423282 +2,Tetra,allKp,DMol3,Pd,PBE,5.4846636451814295,0.000803055875749012,11.0,1.0,0.7371763848627328,-0.7371763848627328,dB,fcc,5.444232 +3,Tetra,allKp,DMol3,Pd,PBE,5.4846636451814295,0.000803055875749012,13.0,1.0,0.2865873977956709,0.2865873977956709,dB,fcc,5.500382 +4,Tetra,allKp,DMol3,Pd,PBE,5.4846636451814295,0.000803055875749012,15.0,1.0,0.045004670810379066,0.045004670810379066,dB,fcc,5.487132 +5,Tetra,allKp,DMol3,Pd,PBE,5.4846636451814295,0.000803055875749012,17.0,1.0,0.26627621607026114,0.26627621607026114,dB,fcc,5.499268 +6,Tetra,allKp,DMol3,Pd,PBE,5.4846636451814295,0.000803055875749012,19.0,1.0,0.16049562472555567,-0.16049562472555567,dB,fcc,5.475861 +7,Tetra,allKp,DMol3,Pd,PBE,5.4846636451814295,0.000803055875749012,21.0,1.0,0.13969216121686734,-0.13969216121686734,dB,fcc,5.477002 +8,Tetra,allKp,DMol3,Pd,PBE,5.4846636451814295,0.000803055875749012,23.0,1.0,0.06593576292956806,0.06593576292956806,dB,fcc,5.4882800000000005 +9,Tetra,allKp,DMol3,Pd,PBE,5.4846636451814295,0.000803055875749012,25.0,1.0,0.2082834230220333,-0.2082834230220333,dB,fcc,5.4732400000000005 +10,Tetra,allKp,DMol3,Pd,PBE,5.4846636451814295,0.000803055875749012,27.0,1.0,0.14208063949875338,-0.14208063949875338,dB,fcc,5.476871 +11,Tetra,allKp,DMol3,Pd,PBE,5.4846636451814295,0.000803055875749012,29.0,1.0,0.003676527759457271,-0.003676527759457271,dB,fcc,5.4844620000000015 +12,Tetra,allKp,DMol3,Pd,PBE,5.4846636451814295,0.000803055875749012,31.0,1.0,0.13095871772810996,-0.13095871772810996,dB,fcc,5.477481 +13,Tetra,allKp,DMol3,Pd,PBE,5.4846636451814295,0.000803055875749012,33.0,1.0,0.05600425805742972,-0.05600425805742972,dB,fcc,5.481592 +14,Tetra,allKp,DMol3,Pd,PBE,5.4846636451814295,0.000803055875749012,35.0,1.0,0.01718692781201916,-0.01718692781201916,dB,fcc,5.483721 +15,Tetra,allKp,DMol3,Pd,PBE,5.4846636451814295,0.000803055875749012,37.0,1.0,0.09782997697850558,-0.09782997697850558,dB,fcc,5.479298 +16,Tetra,allKp,DMol3,Pd,PBE,5.4846636451814295,0.000803055875749012,39.0,1.0,0.09841342205499894,-0.09841342205499894,dB,fcc,5.479266 +17,Tetra,allKp,DMol3,Pd,PBE,5.4846636451814295,0.000803055875749012,41.0,1.0,0.05928613661267448,-0.05928613661267448,dB,fcc,5.4814120000000015 +18,Tetra,allKp,DMol3,Pd,PBE,5.4846636451814295,0.000803055875749012,43.0,1.0,0.0541262942174976,-0.0541262942174976,dB,fcc,5.4816949999999975 +19,Tetra,allKp,DMol3,Pd,PBE,5.4846636451814295,0.000803055875749012,45.0,1.0,0.0271548980014272,0.0271548980014272,dB,fcc,5.486153 +20,Tetra,allKp,DMol3,Pd,PBE,5.4846636451814295,0.000803055875749012,47.0,1.0,0.0380633219552793,-0.0380633219552793,dB,fcc,5.482576 +21,Tetra,allKp,DMol3,Pd,PBE,5.4846636451814295,0.000803055875749012,49.0,1.0,0.02533692622428318,-0.02533692622428318,dB,fcc,5.483274 +22,Tetra,allKp,DMol3,Pd,PBE,5.4846636451814295,0.000803055875749012,51.0,1.0,0.056350678571597125,-0.056350678571597125,dB,fcc,5.481573 +23,Tetra,allKp,DMol3,Pd,PBE,5.4846636451814295,0.000803055875749012,53.0,1.0,0.01623882956271544,-0.01623882956271544,dB,fcc,5.483773 +24,Tetra,allKp,DMol3,Pd,PBE,5.4846636451814295,0.000803055875749012,55.0,1.0,0.057517568724583835,-0.057517568724583835,dB,fcc,5.481509 +25,Tetra,allKp,DMol3,Pd,PBE,5.4846636451814295,0.000803055875749012,57.0,1.0,0.03895672222868657,-0.03895672222868657,dB,fcc,5.4825269999999975 +26,Tetra,allKp,DMol3,Pd,PBE,5.4846636451814295,0.000803055875749012,59.0,1.0,0.018549083123154272,0.018549083123154272,dB,fcc,5.485681 +0,Tetra,allKp,DMol3,Pt,PBE,221.81676635082687,0.00207686696144983,7.0,1.0,0.8561898545438729,0.8561898545438729,B,bcc,223.71593900000002 +1,Tetra,allKp,DMol3,Pt,PBE,221.81676635082687,0.00207686696144983,9.0,1.0,0.1435201019338521,0.1435201019338521,B,bcc,222.135118 +2,Tetra,allKp,DMol3,Pt,PBE,221.81676635082687,0.00207686696144983,11.0,1.0,0.14814856254246528,-0.14814856254246528,B,bcc,221.488148 +3,Tetra,allKp,DMol3,Pt,PBE,221.81676635082687,0.00207686696144983,13.0,1.0,0.14228935637528775,0.14228935637528775,B,bcc,222.132388 +4,Tetra,allKp,DMol3,Pt,PBE,221.81676635082687,0.00207686696144983,15.0,1.0,0.19063962392466235,0.19063962392466235,B,bcc,222.23963700000002 +5,Tetra,allKp,DMol3,Pt,PBE,221.81676635082687,0.00207686696144983,17.0,1.0,0.09472847910908208,0.09472847910908208,B,bcc,222.02688999999998 +6,Tetra,allKp,DMol3,Pt,PBE,221.81676635082687,0.00207686696144983,19.0,1.0,0.047921827967215634,0.047921827967215634,B,bcc,221.92306499999998 +7,Tetra,allKp,DMol3,Pt,PBE,221.81676635082687,0.00207686696144983,21.0,1.0,0.03905820583284664,0.03905820583284664,B,bcc,221.903404 +8,Tetra,allKp,DMol3,Pt,PBE,221.81676635082687,0.00207686696144983,23.0,1.0,0.014627230261644768,0.014627230261644768,B,bcc,221.84921200000002 +9,Tetra,allKp,DMol3,Pt,PBE,221.81676635082687,0.00207686696144983,25.0,1.0,0.002732728130873384,0.002732728130873384,B,bcc,221.822828 +10,Tetra,allKp,DMol3,Pt,PBE,221.81676635082687,0.00207686696144983,27.0,1.0,0.01263851749717366,-0.01263851749717366,B,bcc,221.78873199999998 +11,Tetra,allKp,DMol3,Pt,PBE,221.81676635082687,0.00207686696144983,29.0,1.0,0.006964464896437082,-0.006964464896437082,B,bcc,221.801318 +12,Tetra,allKp,DMol3,Pt,PBE,221.81676635082687,0.00207686696144983,31.0,1.0,0.009496284331186705,-0.009496284331186705,B,bcc,221.795702 +13,Tetra,allKp,DMol3,Pt,PBE,221.81676635082687,0.00207686696144983,33.0,1.0,0.00023156462946277666,0.00023156462946277666,B,bcc,221.81727999999998 +14,Tetra,allKp,DMol3,Pt,PBE,221.81676635082687,0.00207686696144983,35.0,1.0,0.0035906434414848813,0.0035906434414848813,B,bcc,221.824731 +15,Tetra,allKp,DMol3,Pt,PBE,221.81676635082687,0.00207686696144983,37.0,1.0,0.0027271837591147517,-0.0027271837591147517,B,bcc,221.81071699999998 +16,Tetra,allKp,DMol3,Pt,PBE,221.81676635082687,0.00207686696144983,39.0,1.0,0.0013248093105941994,0.0013248093105941994,B,bcc,221.81970499999997 +17,Tetra,allKp,DMol3,Pt,PBE,221.81676635082687,0.00207686696144983,41.0,1.0,0.0025307596289663656,0.0025307596289663656,B,bcc,221.82237999999998 +18,Tetra,allKp,DMol3,Pt,PBE,221.81676635082687,0.00207686696144983,43.0,1.0,0.0030140414014082377,0.0030140414014082377,B,bcc,221.823452 +19,Tetra,allKp,DMol3,Pt,PBE,221.81676635082687,0.00207686696144983,45.0,1.0,0.0017367266191343814,-0.0017367266191343814,B,bcc,221.812914 +20,Tetra,allKp,DMol3,Pt,PBE,221.81676635082687,0.00207686696144983,47.0,1.0,0.002552399111311258,0.002552399111311258,B,bcc,221.82242799999997 +21,Tetra,allKp,DMol3,Pt,PBE,221.81676635082687,0.00207686696144983,49.0,1.0,0.0005962800715298984,0.0005962800715298984,B,bcc,221.81808900000001 +22,Tetra,allKp,DMol3,Pt,PBE,221.81676635082687,0.00207686696144983,51.0,1.0,0.0021696507672815174,0.0021696507672815174,B,bcc,221.821579 +23,Tetra,allKp,DMol3,Pt,PBE,221.81676635082687,0.00207686696144983,53.0,1.0,0.0008825523901160047,0.0008825523901160047,B,bcc,221.81872400000003 +24,Tetra,allKp,DMol3,Pt,PBE,221.81676635082687,0.00207686696144983,55.0,1.0,0.0032106000327418453,0.0032106000327418453,B,bcc,221.82388799999998 +25,Tetra,allKp,DMol3,Pt,PBE,221.81676635082687,0.00207686696144983,57.0,1.0,0.0014938677664360946,0.0014938677664360946,B,bcc,221.82008 +26,Tetra,allKp,DMol3,Pt,PBE,221.81676635082687,0.00207686696144983,59.0,1.0,0.0017507021181541304,-0.0017507021181541304,B,bcc,221.812883 +0,Tetra,allKp,DMol3,Pt,PBE,-5.318657485983231,5.8956593816017e-06,7.0,1.0,0.004672495219398191,0.004672495219398191,E0,bcc,-5.318906 +1,Tetra,allKp,DMol3,Pt,PBE,-5.318657485983231,5.8956593816017e-06,9.0,1.0,0.15948599884695278,0.15948599884695278,E0,bcc,-5.32714 +2,Tetra,allKp,DMol3,Pt,PBE,-5.318657485983231,5.8956593816017e-06,11.0,1.0,0.041166139932890033,-0.041166139932890033,E0,bcc,-5.316468 +3,Tetra,allKp,DMol3,Pt,PBE,-5.318657485983231,5.8956593816017e-06,13.0,1.0,0.0188484779452918,-0.0188484779452918,E0,bcc,-5.317655 +4,Tetra,allKp,DMol3,Pt,PBE,-5.318657485983231,5.8956593816017e-06,15.0,1.0,0.015878330556050625,0.015878330556050625,E0,bcc,-5.319502 +5,Tetra,allKp,DMol3,Pt,PBE,-5.318657485983231,5.8956593816017e-06,17.0,1.0,0.0017018207509581196,0.0017018207509581196,E0,bcc,-5.318748 +6,Tetra,allKp,DMol3,Pt,PBE,-5.318657485983231,5.8956593816017e-06,19.0,1.0,0.02264642884798037,-0.02264642884798037,E0,bcc,-5.3174529999999995 +7,Tetra,allKp,DMol3,Pt,PBE,-5.318657485983231,5.8956593816017e-06,21.0,1.0,0.004747175088761265,-0.004747175088761265,E0,bcc,-5.318405 +8,Tetra,allKp,DMol3,Pt,PBE,-5.318657485983231,5.8956593816017e-06,23.0,1.0,0.0032811666708764467,0.0032811666708764467,E0,bcc,-5.318832 +9,Tetra,allKp,DMol3,Pt,PBE,-5.318657485983231,5.8956593816017e-06,25.0,1.0,0.0012129755852635466,0.0012129755852635466,E0,bcc,-5.318722 +10,Tetra,allKp,DMol3,Pt,PBE,-5.318657485983231,5.8956593816017e-06,27.0,1.0,0.003938700391657435,-0.003938700391657435,E0,bcc,-5.318448 +11,Tetra,allKp,DMol3,Pt,PBE,-5.318657485983231,5.8956593816017e-06,29.0,1.0,0.0019645179917511745,-0.0019645179917511745,E0,bcc,-5.318553 +12,Tetra,allKp,DMol3,Pt,PBE,-5.318657485983231,5.8956593816017e-06,31.0,1.0,0.00117484503180871,-0.00117484503180871,E0,bcc,-5.318594999999998 +13,Tetra,allKp,DMol3,Pt,PBE,-5.318657485983231,5.8956593816017e-06,33.0,1.0,4.7267882461119864e-05,4.7267882461119864e-05,E0,bcc,-5.3186599999999995 +14,Tetra,allKp,DMol3,Pt,PBE,-5.318657485983231,5.8956593816017e-06,35.0,1.0,0.0009492241860726932,-0.0009492241860726932,E0,bcc,-5.318607 +15,Tetra,allKp,DMol3,Pt,PBE,-5.318657485983231,5.8956593816017e-06,37.0,1.0,0.0008552155003660523,-0.0008552155003660523,E0,bcc,-5.318612 +16,Tetra,allKp,DMol3,Pt,PBE,-5.318657485983231,5.8956593816017e-06,39.0,1.0,0.00027288872816373807,0.00027288872816373807,E0,bcc,-5.318672 +17,Tetra,allKp,DMol3,Pt,PBE,-5.318657485983231,5.8956593816017e-06,41.0,1.0,0.000329293939581043,0.000329293939581043,E0,bcc,-5.318675 +18,Tetra,allKp,DMol3,Pt,PBE,-5.318657485983231,5.8956593816017e-06,43.0,1.0,0.0006295946546634341,-0.0006295946546634341,E0,bcc,-5.318624 +19,Tetra,allKp,DMol3,Pt,PBE,-5.318657485983231,5.8956593816017e-06,45.0,1.0,0.00027236164896483867,-0.00027236164896483867,E0,bcc,-5.318643 +20,Tetra,allKp,DMol3,Pt,PBE,-5.318657485983231,5.8956593816017e-06,47.0,1.0,0.00012247483102309284,0.00012247483102309284,E0,bcc,-5.318664 +21,Tetra,allKp,DMol3,Pt,PBE,-5.318657485983231,5.8956593816017e-06,49.0,1.0,6.606961958908863e-05,6.606961958908863e-05,E0,bcc,-5.318661 +22,Tetra,allKp,DMol3,Pt,PBE,-5.318657485983231,5.8956593816017e-06,51.0,1.0,0.00027236164896483867,-0.00027236164896483867,E0,bcc,-5.318643 +23,Tetra,allKp,DMol3,Pt,PBE,-5.318657485983231,5.8956593816017e-06,53.0,1.0,0.00017835296324149834,-0.00017835296324149834,E0,bcc,-5.3186480000000005 +24,Tetra,allKp,DMol3,Pt,PBE,-5.318657485983231,5.8956593816017e-06,55.0,1.0,4.7267882461119864e-05,4.7267882461119864e-05,E0,bcc,-5.3186599999999995 +25,Tetra,allKp,DMol3,Pt,PBE,-5.318657485983231,5.8956593816017e-06,57.0,1.0,0.00010367309387842475,0.00010367309387842475,E0,bcc,-5.318663 +26,Tetra,allKp,DMol3,Pt,PBE,-5.318657485983231,5.8956593816017e-06,59.0,1.0,0.00027236164896483867,-0.00027236164896483867,E0,bcc,-5.318643 +0,Tetra,allKp,DMol3,Pt,PBE,16.143272241140494,2.42748969500052e-05,7.0,1.0,0.10389616733186477,-0.10389616733186477,v0,bcc,16.1265 +1,Tetra,allKp,DMol3,Pt,PBE,16.143272241140494,2.42748969500052e-05,9.0,1.0,0.14601897798898067,-0.14601897798898067,v0,bcc,16.1197 +2,Tetra,allKp,DMol3,Pt,PBE,16.143272241140494,2.42748969500052e-05,11.0,1.0,0.02832288938819752,-0.02832288938819752,v0,bcc,16.1387 +3,Tetra,allKp,DMol3,Pt,PBE,16.143272241140494,2.42748969500052e-05,13.0,1.0,0.030800701779787387,-0.030800701779787387,v0,bcc,16.1383 +4,Tetra,allKp,DMol3,Pt,PBE,16.143272241140494,2.42748969500052e-05,15.0,1.0,0.02894234248609498,-0.02894234248609498,v0,bcc,16.1386 +5,Tetra,allKp,DMol3,Pt,PBE,16.143272241140494,2.42748969500052e-05,17.0,1.0,0.006022577863844618,-0.006022577863844618,v0,bcc,16.1423 +6,Tetra,allKp,DMol3,Pt,PBE,16.143272241140494,2.42748969500052e-05,19.0,1.0,0.0026497655067419536,0.0026497655067419536,v0,bcc,16.1437 +7,Tetra,allKp,DMol3,Pt,PBE,16.143272241140494,2.42748969500052e-05,21.0,1.0,0.00478367166804968,-0.00478367166804968,v0,bcc,16.1425 +8,Tetra,allKp,DMol3,Pt,PBE,16.143272241140494,2.42748969500052e-05,23.0,1.0,0.006022577863844618,-0.006022577863844618,v0,bcc,16.1423 +9,Tetra,allKp,DMol3,Pt,PBE,16.143272241140494,2.42748969500052e-05,25.0,1.0,0.002305859276437797,-0.002305859276437797,v0,bcc,16.1429 +10,Tetra,allKp,DMol3,Pt,PBE,16.143272241140494,2.42748969500052e-05,27.0,1.0,0.00044749998274539073,-0.00044749998274539073,v0,bcc,16.1432 +11,Tetra,allKp,DMol3,Pt,PBE,16.143272241140494,2.42748969500052e-05,29.0,1.0,0.00017195311515207814,0.00017195311515207814,v0,bcc,16.1433 +12,Tetra,allKp,DMol3,Pt,PBE,16.143272241140494,2.42748969500052e-05,31.0,1.0,0.00017195311515207814,0.00017195311515207814,v0,bcc,16.1433 +13,Tetra,allKp,DMol3,Pt,PBE,16.143272241140494,2.42748969500052e-05,33.0,1.0,0.000791406213049547,0.000791406213049547,v0,bcc,16.1434 +14,Tetra,allKp,DMol3,Pt,PBE,16.143272241140494,2.42748969500052e-05,35.0,1.0,0.000791406213049547,0.000791406213049547,v0,bcc,16.1434 +15,Tetra,allKp,DMol3,Pt,PBE,16.143272241140494,2.42748969500052e-05,37.0,1.0,0.00017195311515207814,0.00017195311515207814,v0,bcc,16.1433 +16,Tetra,allKp,DMol3,Pt,PBE,16.143272241140494,2.42748969500052e-05,39.0,1.0,0.00044749998274539073,-0.00044749998274539073,v0,bcc,16.1432 +17,Tetra,allKp,DMol3,Pt,PBE,16.143272241140494,2.42748969500052e-05,41.0,1.0,0.00017195311515207814,0.00017195311515207814,v0,bcc,16.1433 +18,Tetra,allKp,DMol3,Pt,PBE,16.143272241140494,2.42748969500052e-05,43.0,1.0,0.00017195311515207814,0.00017195311515207814,v0,bcc,16.1433 +19,Tetra,allKp,DMol3,Pt,PBE,16.143272241140494,2.42748969500052e-05,45.0,1.0,0.00044749998274539073,-0.00044749998274539073,v0,bcc,16.1432 +20,Tetra,allKp,DMol3,Pt,PBE,16.143272241140494,2.42748969500052e-05,47.0,1.0,0.000791406213049547,0.000791406213049547,v0,bcc,16.1434 +21,Tetra,allKp,DMol3,Pt,PBE,16.143272241140494,2.42748969500052e-05,49.0,1.0,0.00044749998274539073,-0.00044749998274539073,v0,bcc,16.1432 +22,Tetra,allKp,DMol3,Pt,PBE,16.143272241140494,2.42748969500052e-05,51.0,1.0,0.00017195311515207814,0.00017195311515207814,v0,bcc,16.1433 +23,Tetra,allKp,DMol3,Pt,PBE,16.143272241140494,2.42748969500052e-05,53.0,1.0,0.00017195311515207814,0.00017195311515207814,v0,bcc,16.1433 +24,Tetra,allKp,DMol3,Pt,PBE,16.143272241140494,2.42748969500052e-05,55.0,1.0,0.00017195311515207814,0.00017195311515207814,v0,bcc,16.1433 +25,Tetra,allKp,DMol3,Pt,PBE,16.143272241140494,2.42748969500052e-05,57.0,1.0,0.00044749998274539073,-0.00044749998274539073,v0,bcc,16.1432 +26,Tetra,allKp,DMol3,Pt,PBE,16.143272241140494,2.42748969500052e-05,59.0,1.0,0.00017195311515207814,0.00017195311515207814,v0,bcc,16.1433 +0,Tetra,allKp,DMol3,Pt,PBE,5.389698162738039,0.000240698710031483,7.0,1.0,0.044934561989070636,0.044934561989070636,dB,bcc,5.392119999999999 +1,Tetra,allKp,DMol3,Pt,PBE,5.389698162738039,0.000240698710031483,9.0,1.0,0.9162449504755484,0.9162449504755484,dB,bcc,5.439081 +2,Tetra,allKp,DMol3,Pt,PBE,5.389698162738039,0.000240698710031483,11.0,1.0,0.871678447352862,0.871678447352862,dB,bcc,5.436679 +3,Tetra,allKp,DMol3,Pt,PBE,5.389698162738039,0.000240698710031483,13.0,1.0,1.3134842643209792,1.3134842643209792,dB,bcc,5.460491 +4,Tetra,allKp,DMol3,Pt,PBE,5.389698162738039,0.000240698710031483,15.0,1.0,0.5856698521670988,0.5856698521670988,dB,bcc,5.421264 +5,Tetra,allKp,DMol3,Pt,PBE,5.389698162738039,0.000240698710031483,17.0,1.0,0.049777133727215525,0.049777133727215525,dB,bcc,5.392380999999999 +6,Tetra,allKp,DMol3,Pt,PBE,5.389698162738039,0.000240698710031483,19.0,1.0,0.02933675857713756,-0.02933675857713756,dB,bcc,5.388117 +7,Tetra,allKp,DMol3,Pt,PBE,5.389698162738039,0.000240698710031483,21.0,1.0,0.07675452570908801,0.07675452570908801,dB,bcc,5.393835 +8,Tetra,allKp,DMol3,Pt,PBE,5.389698162738039,0.000240698710031483,23.0,1.0,0.1590967991722428,0.1590967991722428,dB,bcc,5.3982730000000005 +9,Tetra,allKp,DMol3,Pt,PBE,5.389698162738039,0.000240698710031483,25.0,1.0,0.08799819802064604,0.08799819802064604,dB,bcc,5.3944410000000005 +10,Tetra,allKp,DMol3,Pt,PBE,5.389698162738039,0.000240698710031483,27.0,1.0,0.04981424155668121,0.04981424155668121,dB,bcc,5.3923830000000015 +11,Tetra,allKp,DMol3,Pt,PBE,5.389698162738039,0.000240698710031483,29.0,1.0,0.014821558422019453,0.014821558422019453,dB,bcc,5.390497 +12,Tetra,allKp,DMol3,Pt,PBE,5.389698162738039,0.000240698710031483,31.0,1.0,0.016881042954341147,0.016881042954341147,dB,bcc,5.390608 +13,Tetra,allKp,DMol3,Pt,PBE,5.389698162738039,0.000240698710031483,33.0,1.0,0.002130680763408975,0.002130680763408975,dB,bcc,5.3898129999999975 +14,Tetra,allKp,DMol3,Pt,PBE,5.389698162738039,0.000240698710031483,35.0,1.0,0.047668026306210455,-0.047668026306210455,dB,bcc,5.387129 +15,Tetra,allKp,DMol3,Pt,PBE,5.389698162738039,0.000240698710031483,37.0,1.0,0.009403815328005093,0.009403815328005093,dB,bcc,5.390205 +16,Tetra,allKp,DMol3,Pt,PBE,5.389698162738039,0.000240698710031483,39.0,1.0,0.02582402984240481,0.02582402984240481,dB,bcc,5.39109 +17,Tetra,allKp,DMol3,Pt,PBE,5.389698162738039,0.000240698710031483,41.0,1.0,0.006880482928062682,0.006880482928062682,dB,bcc,5.390069 +18,Tetra,allKp,DMol3,Pt,PBE,5.389698162738039,0.000240698710031483,43.0,1.0,0.00998502553926612,-0.00998502553926612,dB,bcc,5.3891599999999995 +19,Tetra,allKp,DMol3,Pt,PBE,5.389698162738039,0.000240698710031483,45.0,1.0,0.016806827295508645,0.016806827295508645,dB,bcc,5.390604 +20,Tetra,allKp,DMol3,Pt,PBE,5.389698162738039,0.000240698710031483,47.0,1.0,0.028242077609506512,-0.028242077609506512,dB,bcc,5.3881760000000005 +21,Tetra,allKp,DMol3,Pt,PBE,5.389698162738039,0.000240698710031483,49.0,1.0,0.006830860039329862,-0.006830860039329862,dB,bcc,5.38933 +22,Tetra,allKp,DMol3,Pt,PBE,5.389698162738039,0.000240698710031483,51.0,1.0,0.011395123056885842,-0.011395123056885842,dB,bcc,5.3890839999999995 +23,Tetra,allKp,DMol3,Pt,PBE,5.389698162738039,0.000240698710031483,53.0,1.0,0.004418851127619718,-0.004418851127619718,dB,bcc,5.38946 +24,Tetra,allKp,DMol3,Pt,PBE,5.389698162738039,0.000240698710031483,55.0,1.0,0.007239046162859169,-0.007239046162859169,dB,bcc,5.389308 +25,Tetra,allKp,DMol3,Pt,PBE,5.389698162738039,0.000240698710031483,57.0,1.0,0.0019451416163771664,0.0019451416163771664,dB,bcc,5.389803 +26,Tetra,allKp,DMol3,Pt,PBE,5.389698162738039,0.000240698710031483,59.0,1.0,0.005303400178069836,0.005303400178069836,dB,bcc,5.389983999999999 +0,Tetra,allKp,DMol3,Pt,PBE,228.819309746789,0.00348569907595953,7.0,1.0,0.02834365109341612,-0.02834365109341612,B,fcc,228.754454 +1,Tetra,allKp,DMol3,Pt,PBE,228.819309746789,0.00348569907595953,9.0,1.0,0.8343427201679934,0.8343427201679934,B,fcc,230.72844700000002 +2,Tetra,allKp,DMol3,Pt,PBE,228.819309746789,0.00348569907595953,11.0,1.0,0.8096660440332483,0.8096660440332483,B,fcc,230.67198199999999 +3,Tetra,allKp,DMol3,Pt,PBE,228.819309746789,0.00348569907595953,13.0,1.0,0.3748041431293676,0.3748041431293676,B,fcc,229.676934 +4,Tetra,allKp,DMol3,Pt,PBE,228.819309746789,0.00348569907595953,15.0,1.0,0.0971097006781873,-0.0971097006781873,B,fcc,228.597104 +5,Tetra,allKp,DMol3,Pt,PBE,228.819309746789,0.00348569907595953,17.0,1.0,0.028578555403983668,0.028578555403983668,B,fcc,228.88470299999997 +6,Tetra,allKp,DMol3,Pt,PBE,228.819309746789,0.00348569907595953,19.0,1.0,0.06886143192432546,0.06886143192432546,B,fcc,228.97687799999997 +7,Tetra,allKp,DMol3,Pt,PBE,228.819309746789,0.00348569907595953,21.0,1.0,0.0787434650556341,0.0787434650556341,B,fcc,228.99948999999998 +8,Tetra,allKp,DMol3,Pt,PBE,228.819309746789,0.00348569907595953,23.0,1.0,0.004377800641951386,0.004377800641951386,B,fcc,228.829327 +9,Tetra,allKp,DMol3,Pt,PBE,228.819309746789,0.00348569907595953,25.0,1.0,0.0381203609457344,-0.0381203609457344,B,fcc,228.73208300000002 +10,Tetra,allKp,DMol3,Pt,PBE,228.819309746789,0.00348569907595953,27.0,1.0,0.01660622665676038,0.01660622665676038,B,fcc,228.85730800000002 +11,Tetra,allKp,DMol3,Pt,PBE,228.819309746789,0.00348569907595953,29.0,1.0,0.015216920831344426,0.015216920831344426,B,fcc,228.854129 +12,Tetra,allKp,DMol3,Pt,PBE,228.819309746789,0.00348569907595953,31.0,1.0,0.01807834611282836,-0.01807834611282836,B,fcc,228.77794300000002 +13,Tetra,allKp,DMol3,Pt,PBE,228.819309746789,0.00348569907595953,33.0,1.0,0.0153759983149682,0.0153759983149682,B,fcc,228.85449300000002 +14,Tetra,allKp,DMol3,Pt,PBE,228.819309746789,0.00348569907595953,35.0,1.0,0.001468518200978654,0.001468518200978654,B,fcc,228.82267000000002 +15,Tetra,allKp,DMol3,Pt,PBE,228.819309746789,0.00348569907595953,37.0,1.0,0.010867637542704462,0.010867637542704462,B,fcc,228.844177 +16,Tetra,allKp,DMol3,Pt,PBE,228.819309746789,0.00348569907595953,39.0,1.0,0.009400104053635078,0.009400104053635078,B,fcc,228.84081899999998 +17,Tetra,allKp,DMol3,Pt,PBE,228.819309746789,0.00348569907595953,41.0,1.0,0.0033086135944522393,-0.0033086135944522393,B,fcc,228.81173900000002 +18,Tetra,allKp,DMol3,Pt,PBE,228.819309746789,0.00348569907595953,43.0,1.0,0.006283671263104213,0.006283671263104213,B,fcc,228.833688 +19,Tetra,allKp,DMol3,Pt,PBE,228.819309746789,0.00348569907595953,45.0,1.0,0.006909492572319223,0.006909492572319223,B,fcc,228.83512000000002 +20,Tetra,allKp,DMol3,Pt,PBE,228.819309746789,0.00348569907595953,47.0,1.0,0.004287773274834568,0.004287773274834568,B,fcc,228.829121 +21,Tetra,allKp,DMol3,Pt,PBE,228.819309746789,0.00348569907595953,49.0,1.0,0.0010046122381623147,-0.0010046122381623147,B,fcc,228.81701099999998 +22,Tetra,allKp,DMol3,Pt,PBE,228.819309746789,0.00348569907595953,51.0,1.0,0.008786519473923856,0.008786519473923856,B,fcc,228.839415 +23,Tetra,allKp,DMol3,Pt,PBE,228.819309746789,0.00348569907595953,53.0,1.0,0.0006921386096138397,-0.0006921386096138397,B,fcc,228.81772599999996 +24,Tetra,allKp,DMol3,Pt,PBE,228.819309746789,0.00348569907595953,55.0,1.0,0.004800404836096063,0.004800404836096063,B,fcc,228.83029399999998 +25,Tetra,allKp,DMol3,Pt,PBE,228.819309746789,0.00348569907595953,57.0,1.0,0.0019282696097247774,0.0019282696097247774,B,fcc,228.82372200000003 +26,Tetra,allKp,DMol3,Pt,PBE,228.819309746789,0.00348569907595953,59.0,1.0,0.00016683329279573738,-0.00016683329279573738,B,fcc,228.81892799999997 +0,Tetra,allKp,DMol3,Pt,PBE,-5.381595482670113,9.007448483610987e-06,7.0,1.0,0.3881280697773555,-0.3881280697773555,E0,fcc,-5.360708 +1,Tetra,allKp,DMol3,Pt,PBE,-5.381595482670113,9.007448483610987e-06,9.0,1.0,0.3103636715853781,0.3103636715853781,E0,fcc,-5.3982980000000005 +2,Tetra,allKp,DMol3,Pt,PBE,-5.381595482670113,9.007448483610987e-06,11.0,1.0,0.17878559176123168,0.17878559176123168,E0,fcc,-5.391217 +3,Tetra,allKp,DMol3,Pt,PBE,-5.381595482670113,9.007448483610987e-06,13.0,1.0,0.049102216593981035,-0.049102216593981035,E0,fcc,-5.378953 +4,Tetra,allKp,DMol3,Pt,PBE,-5.381595482670113,9.007448483610987e-06,15.0,1.0,0.04718828604438674,-0.04718828604438674,E0,fcc,-5.379055999999999 +5,Tetra,allKp,DMol3,Pt,PBE,-5.381595482670113,9.007448483610987e-06,17.0,1.0,0.00012110404634295791,0.00012110404634295791,E0,fcc,-5.381602 +6,Tetra,allKp,DMol3,Pt,PBE,-5.381595482670113,9.007448483610987e-06,19.0,1.0,0.012663852793848622,0.012663852793848622,E0,fcc,-5.3822769999999975 +7,Tetra,allKp,DMol3,Pt,PBE,-5.381595482670113,9.007448483610987e-06,21.0,1.0,0.003725982945626727,0.003725982945626727,E0,fcc,-5.381796 +8,Tetra,allKp,DMol3,Pt,PBE,-5.381595482670113,9.007448483610987e-06,23.0,1.0,0.009801603851707509,-0.009801603851707509,E0,fcc,-5.381068 +9,Tetra,allKp,DMol3,Pt,PBE,-5.381595482670113,9.007448483610987e-06,25.0,1.0,0.002573264203124523,-0.002573264203124523,E0,fcc,-5.381457 +10,Tetra,allKp,DMol3,Pt,PBE,-5.381595482670113,9.007448483610987e-06,27.0,1.0,0.004580748045462685,0.004580748045462685,E0,fcc,-5.381842 +11,Tetra,allKp,DMol3,Pt,PBE,-5.381595482670113,9.007448483610987e-06,29.0,1.0,0.001588426153328956,-0.001588426153328956,E0,fcc,-5.38151 +12,Tetra,allKp,DMol3,Pt,PBE,-5.381595482670113,9.007448483610987e-06,31.0,1.0,0.003929739252865988,-0.003929739252865988,E0,fcc,-5.381384 +13,Tetra,allKp,DMol3,Pt,PBE,-5.381595482670113,9.007448483610987e-06,33.0,1.0,0.00045557734627446183,0.00045557734627446183,E0,fcc,-5.38162 +14,Tetra,allKp,DMol3,Pt,PBE,-5.381595482670113,9.007448483610987e-06,35.0,1.0,0.0013103424461104187,0.0013103424461104187,E0,fcc,-5.381666 +15,Tetra,allKp,DMol3,Pt,PBE,-5.381595482670113,9.007448483610987e-06,37.0,1.0,0.0008643780462017469,0.0008643780462017469,E0,fcc,-5.381642 +16,Tetra,allKp,DMol3,Pt,PBE,-5.381595482670113,9.007448483610987e-06,39.0,1.0,0.0002319511035874913,-0.0002319511035874913,E0,fcc,-5.381583 +17,Tetra,allKp,DMol3,Pt,PBE,-5.381595482670113,9.007448483610987e-06,41.0,1.0,0.001365443953358116,-0.001365443953358116,E0,fcc,-5.381522 +18,Tetra,allKp,DMol3,Pt,PBE,-5.381595482670113,9.007448483610987e-06,43.0,1.0,0.00039983179626112167,0.00039983179626112167,E0,fcc,-5.381616999999999 +19,Tetra,allKp,DMol3,Pt,PBE,-5.381595482670113,9.007448483610987e-06,45.0,1.0,0.00043699549630852447,0.00043699549630852447,E0,fcc,-5.3816190000000015 +20,Tetra,allKp,DMol3,Pt,PBE,-5.381595482670113,9.007448483610987e-06,47.0,1.0,8.968903633155374e-06,-8.968903633155374e-06,E0,fcc,-5.381595 +21,Tetra,allKp,DMol3,Pt,PBE,-5.381595482670113,9.007448483610987e-06,49.0,1.0,0.0001954314463222352,0.0001954314463222352,E0,fcc,-5.381606 +22,Tetra,allKp,DMol3,Pt,PBE,-5.381595482670113,9.007448483610987e-06,51.0,1.0,0.000101878153611378,-0.000101878153611378,E0,fcc,-5.38159 +23,Tetra,allKp,DMol3,Pt,PBE,-5.381595482670113,9.007448483610987e-06,53.0,1.0,0.00030627850356676863,-0.00030627850356676863,E0,fcc,-5.381579 +24,Tetra,allKp,DMol3,Pt,PBE,-5.381595482670113,9.007448483610987e-06,55.0,1.0,0.00032550439629834847,0.00032550439629834847,E0,fcc,-5.381613 +25,Tetra,allKp,DMol3,Pt,PBE,-5.381595482670113,9.007448483610987e-06,57.0,1.0,8.968903633155374e-06,-8.968903633155374e-06,E0,fcc,-5.381595 +26,Tetra,allKp,DMol3,Pt,PBE,-5.381595482670113,9.007448483610987e-06,59.0,1.0,0.000101878153611378,-0.000101878153611378,E0,fcc,-5.38159 +0,Tetra,allKp,DMol3,Pt,PBE,15.926469739061,5.64530104155671e-05,7.0,1.0,0.2883894654089765,0.2883894654089765,v0,fcc,15.9724 +1,Tetra,allKp,DMol3,Pt,PBE,15.926469739061,5.64530104155671e-05,9.0,1.0,0.12538710328267585,-0.12538710328267585,v0,fcc,15.9065 +2,Tetra,allKp,DMol3,Pt,PBE,15.926469739061,5.64530104155671e-05,11.0,1.0,0.16368812102196326,-0.16368812102196326,v0,fcc,15.9004 +3,Tetra,allKp,DMol3,Pt,PBE,15.926469739061,5.64530104155671e-05,13.0,1.0,0.10403899503454238,-0.10403899503454238,v0,fcc,15.9099 +4,Tetra,allKp,DMol3,Pt,PBE,15.926469739061,5.64530104155671e-05,15.0,1.0,0.010236172646611686,0.010236172646611686,v0,fcc,15.9281 +5,Tetra,allKp,DMol3,Pt,PBE,15.926469739061,5.64530104155671e-05,17.0,1.0,0.0008178895959668753,0.0008178895959668753,v0,fcc,15.9266 +6,Tetra,allKp,DMol3,Pt,PBE,15.926469739061,5.64530104155671e-05,19.0,1.0,0.02429753187242672,-0.02429753187242672,v0,fcc,15.9226 +7,Tetra,allKp,DMol3,Pt,PBE,15.926469739061,5.64530104155671e-05,21.0,1.0,0.014879248821781913,-0.014879248821781913,v0,fcc,15.9241 +8,Tetra,allKp,DMol3,Pt,PBE,15.926469739061,5.64530104155671e-05,23.0,1.0,0.0054609657711371,-0.0054609657711371,v0,fcc,15.9256 +9,Tetra,allKp,DMol3,Pt,PBE,15.926469739061,5.64530104155671e-05,25.0,1.0,0.003329431742799543,0.003329431742799543,v0,fcc,15.927 +10,Tetra,allKp,DMol3,Pt,PBE,15.926469739061,5.64530104155671e-05,27.0,1.0,0.000437881477460612,-0.000437881477460612,v0,fcc,15.9264 +11,Tetra,allKp,DMol3,Pt,PBE,15.926469739061,5.64530104155671e-05,29.0,1.0,0.0016936525508769458,-0.0016936525508769458,v0,fcc,15.9262 +12,Tetra,allKp,DMol3,Pt,PBE,15.926469739061,5.64530104155671e-05,31.0,1.0,0.004205194697709613,-0.004205194697709613,v0,fcc,15.9258 +13,Tetra,allKp,DMol3,Pt,PBE,15.926469739061,5.64530104155671e-05,33.0,1.0,0.00019000405925870834,0.00019000405925870834,v0,fcc,15.9265 +14,Tetra,allKp,DMol3,Pt,PBE,15.926469739061,5.64530104155671e-05,35.0,1.0,0.0010657670141687788,-0.0010657670141687788,v0,fcc,15.9263 +15,Tetra,allKp,DMol3,Pt,PBE,15.926469739061,5.64530104155671e-05,37.0,1.0,0.0010657670141687788,-0.0010657670141687788,v0,fcc,15.9263 +16,Tetra,allKp,DMol3,Pt,PBE,15.926469739061,5.64530104155671e-05,39.0,1.0,0.0023215380875851125,-0.0023215380875851125,v0,fcc,15.9261 +17,Tetra,allKp,DMol3,Pt,PBE,15.926469739061,5.64530104155671e-05,41.0,1.0,0.002073660669383209,0.002073660669383209,v0,fcc,15.9268 +18,Tetra,allKp,DMol3,Pt,PBE,15.926469739061,5.64530104155671e-05,43.0,1.0,0.00019000405925870834,0.00019000405925870834,v0,fcc,15.9265 +19,Tetra,allKp,DMol3,Pt,PBE,15.926469739061,5.64530104155671e-05,45.0,1.0,0.0016936525508769458,-0.0016936525508769458,v0,fcc,15.9262 +20,Tetra,allKp,DMol3,Pt,PBE,15.926469739061,5.64530104155671e-05,47.0,1.0,0.000437881477460612,-0.000437881477460612,v0,fcc,15.9264 +21,Tetra,allKp,DMol3,Pt,PBE,15.926469739061,5.64530104155671e-05,49.0,1.0,0.00019000405925870834,0.00019000405925870834,v0,fcc,15.9265 +22,Tetra,allKp,DMol3,Pt,PBE,15.926469739061,5.64530104155671e-05,51.0,1.0,0.00019000405925870834,0.00019000405925870834,v0,fcc,15.9265 +23,Tetra,allKp,DMol3,Pt,PBE,15.926469739061,5.64530104155671e-05,53.0,1.0,0.0008178895959668753,0.0008178895959668753,v0,fcc,15.9266 +24,Tetra,allKp,DMol3,Pt,PBE,15.926469739061,5.64530104155671e-05,55.0,1.0,0.000437881477460612,-0.000437881477460612,v0,fcc,15.9264 +25,Tetra,allKp,DMol3,Pt,PBE,15.926469739061,5.64530104155671e-05,57.0,1.0,0.0010657670141687788,-0.0010657670141687788,v0,fcc,15.9263 +26,Tetra,allKp,DMol3,Pt,PBE,15.926469739061,5.64530104155671e-05,59.0,1.0,0.00019000405925870834,0.00019000405925870834,v0,fcc,15.9265 +0,Tetra,allKp,DMol3,Pt,PBE,5.45460752145315,0.000495179508480501,7.0,1.0,1.2541786220931437,-1.2541786220931437,dB,fcc,5.386197 +1,Tetra,allKp,DMol3,Pt,PBE,5.45460752145315,0.000495179508480501,9.0,1.0,0.580032959818185,-0.580032959818185,dB,fcc,5.422969 +2,Tetra,allKp,DMol3,Pt,PBE,5.45460752145315,0.000495179508480501,11.0,1.0,0.02664759008660018,-0.02664759008660018,dB,fcc,5.4531540000000005 +3,Tetra,allKp,DMol3,Pt,PBE,5.45460752145315,0.000495179508480501,13.0,1.0,1.1583139263155888,1.1583139263155888,dB,fcc,5.517789 +4,Tetra,allKp,DMol3,Pt,PBE,5.45460752145315,0.000495179508480501,15.0,1.0,0.2543992119006251,0.2543992119006251,dB,fcc,5.468483999999999 +5,Tetra,allKp,DMol3,Pt,PBE,5.45460752145315,0.000495179508480501,17.0,1.0,0.02862756755658528,-0.02862756755658528,dB,fcc,5.453046 +6,Tetra,allKp,DMol3,Pt,PBE,5.45460752145315,0.000495179508480501,19.0,1.0,0.3696595670274312,0.3696595670274312,dB,fcc,5.474771 +7,Tetra,allKp,DMol3,Pt,PBE,5.45460752145315,0.000495179508480501,21.0,1.0,0.01568359489633539,0.01568359489633539,dB,fcc,5.455463 +8,Tetra,allKp,DMol3,Pt,PBE,5.45460752145315,0.000495179508480501,23.0,1.0,0.135637229951945,0.135637229951945,dB,fcc,5.462006 +9,Tetra,allKp,DMol3,Pt,PBE,5.45460752145315,0.000495179508480501,25.0,1.0,0.08743944505798465,0.08743944505798465,dB,fcc,5.459377 +10,Tetra,allKp,DMol3,Pt,PBE,5.45460752145315,0.000495179508480501,27.0,1.0,0.013391954306066416,0.013391954306066416,dB,fcc,5.455337999999999 +11,Tetra,allKp,DMol3,Pt,PBE,5.45460752145315,0.000495179508480501,29.0,1.0,0.03953499015956742,0.03953499015956742,dB,fcc,5.456764 +12,Tetra,allKp,DMol3,Pt,PBE,5.45460752145315,0.000495179508480501,31.0,1.0,0.10716588725879116,0.10716588725879116,dB,fcc,5.460453 +13,Tetra,allKp,DMol3,Pt,PBE,5.45460752145315,0.000495179508480501,33.0,1.0,0.008094467867982364,-0.008094467867982364,dB,fcc,5.4541660000000025 +14,Tetra,allKp,DMol3,Pt,PBE,5.45460752145315,0.000495179508480501,35.0,1.0,0.02998343217943992,0.02998343217943992,dB,fcc,5.456243 +15,Tetra,allKp,DMol3,Pt,PBE,5.45460752145315,0.000495179508480501,37.0,1.0,0.00030288986116228155,-0.00030288986116228155,dB,fcc,5.4545910000000015 +16,Tetra,allKp,DMol3,Pt,PBE,5.45460752145315,0.000495179508480501,39.0,1.0,0.004592054439561852,0.004592054439561852,dB,fcc,5.454858 +17,Tetra,allKp,DMol3,Pt,PBE,5.45460752145315,0.000495179508480501,41.0,1.0,0.038747452403058213,-0.038747452403058213,dB,fcc,5.4524940000000015 +18,Tetra,allKp,DMol3,Pt,PBE,5.45460752145315,0.000495179508480501,43.0,1.0,0.00968866311227173,0.00968866311227173,dB,fcc,5.455136 +19,Tetra,allKp,DMol3,Pt,PBE,5.45460752145315,0.000495179508480501,45.0,1.0,0.020945201691533175,0.020945201691533175,dB,fcc,5.45575 +20,Tetra,allKp,DMol3,Pt,PBE,5.45460752145315,0.000495179508480501,47.0,1.0,0.004922837291116665,-0.004922837291116665,dB,fcc,5.454339 +21,Tetra,allKp,DMol3,Pt,PBE,5.45460752145315,0.000495179508480501,49.0,1.0,0.032147527503183865,-0.032147527503183865,dB,fcc,5.452854 +22,Tetra,allKp,DMol3,Pt,PBE,5.45460752145315,0.000495179508480501,51.0,1.0,0.030937541271546194,-0.030937541271546194,dB,fcc,5.45292 +23,Tetra,allKp,DMol3,Pt,PBE,5.45460752145315,0.000495179508480501,53.0,1.0,0.03786746241642892,-0.03786746241642892,dB,fcc,5.452542 +24,Tetra,allKp,DMol3,Pt,PBE,5.45460752145315,0.000495179508480501,55.0,1.0,0.0028504075909789217,0.0028504075909789217,dB,fcc,5.454763 +25,Tetra,allKp,DMol3,Pt,PBE,5.45460752145315,0.000495179508480501,57.0,1.0,0.0057837075464912974,0.0057837075464912974,dB,fcc,5.454923 +26,Tetra,allKp,DMol3,Pt,PBE,5.45460752145315,0.000495179508480501,59.0,1.0,0.008497010005342283,0.008497010005342283,dB,fcc,5.455071 +0,Tetra,allKp,DMol3,Rh,PBE,217.464288613079,0.00530755719781479,7.0,1.0,0.5477127397216924,-0.5477127397216924,B,bcc,216.27320899999998 +1,Tetra,allKp,DMol3,Rh,PBE,217.464288613079,0.00530755719781479,9.0,1.0,0.5919921938859262,-0.5919921938859262,B,bcc,216.176917 +2,Tetra,allKp,DMol3,Rh,PBE,217.464288613079,0.00530755719781479,11.0,1.0,0.3735994503293125,0.3735994503293125,B,bcc,218.27673399999998 +3,Tetra,allKp,DMol3,Rh,PBE,217.464288613079,0.00530755719781479,13.0,1.0,0.3303426928175712,0.3303426928175712,B,bcc,218.182666 +4,Tetra,allKp,DMol3,Rh,PBE,217.464288613079,0.00530755719781479,15.0,1.0,0.07831280621161925,0.07831280621161925,B,bcc,217.63459100000003 +5,Tetra,allKp,DMol3,Rh,PBE,217.464288613079,0.00530755719781479,17.0,1.0,0.14496972764201166,0.14496972764201166,B,bcc,217.77954599999998 +6,Tetra,allKp,DMol3,Rh,PBE,217.464288613079,0.00530755719781479,19.0,1.0,0.009277667247196504,-0.009277667247196504,B,bcc,217.444113 +7,Tetra,allKp,DMol3,Rh,PBE,217.464288613079,0.00530755719781479,21.0,1.0,0.01819305007425645,0.01819305007425645,B,bcc,217.503852 +8,Tetra,allKp,DMol3,Rh,PBE,217.464288613079,0.00530755719781479,23.0,1.0,0.04663864010401085,0.04663864010401085,B,bcc,217.565711 +9,Tetra,allKp,DMol3,Rh,PBE,217.464288613079,0.00530755719781479,25.0,1.0,0.05768515551635847,-0.05768515551635847,B,bcc,217.338844 +10,Tetra,allKp,DMol3,Rh,PBE,217.464288613079,0.00530755719781479,27.0,1.0,0.025695431317652204,0.025695431317652204,B,bcc,217.520167 +11,Tetra,allKp,DMol3,Rh,PBE,217.464288613079,0.00530755719781479,29.0,1.0,0.02873225177315243,0.02873225177315243,B,bcc,217.526771 +12,Tetra,allKp,DMol3,Rh,PBE,217.464288613079,0.00530755719781479,31.0,1.0,0.008026427322994743,-0.008026427322994743,B,bcc,217.446834 +13,Tetra,allKp,DMol3,Rh,PBE,217.464288613079,0.00530755719781479,33.0,1.0,0.02026511442501952,0.02026511442501952,B,bcc,217.50835800000002 +14,Tetra,allKp,DMol3,Rh,PBE,217.464288613079,0.00530755719781479,35.0,1.0,0.017532711768071845,0.017532711768071845,B,bcc,217.502416 +15,Tetra,allKp,DMol3,Rh,PBE,217.464288613079,0.00530755719781479,37.0,1.0,0.002964446769677425,-0.002964446769677425,B,bcc,217.457842 +16,Tetra,allKp,DMol3,Rh,PBE,217.464288613079,0.00530755719781479,39.0,1.0,9.122735611655324e-05,9.122735611655324e-05,B,bcc,217.46448700000002 +17,Tetra,allKp,DMol3,Rh,PBE,217.464288613079,0.00530755719781479,41.0,1.0,0.01144445979508348,-0.01144445979508348,B,bcc,217.43940099999998 +18,Tetra,allKp,DMol3,Rh,PBE,217.464288613079,0.00530755719781479,43.0,1.0,0.00017870202113412254,-0.00017870202113412254,B,bcc,217.4639 +19,Tetra,allKp,DMol3,Rh,PBE,217.464288613079,0.00530755719781479,45.0,1.0,0.00112955875960405,0.00112955875960405,B,bcc,217.46674500000003 +20,Tetra,allKp,DMol3,Rh,PBE,217.464288613079,0.00530755719781479,47.0,1.0,0.007130188215219241,-0.007130188215219241,B,bcc,217.44878300000002 +21,Tetra,allKp,DMol3,Rh,PBE,217.464288613079,0.00530755719781479,49.0,1.0,0.0025256500531874518,0.0025256500531874518,B,bcc,217.469781 +22,Tetra,allKp,DMol3,Rh,PBE,217.464288613079,0.00530755719781479,51.0,1.0,0.004215122850501058,0.004215122850501058,B,bcc,217.47345499999997 +23,Tetra,allKp,DMol3,Rh,PBE,217.464288613079,0.00530755719781479,53.0,1.0,0.0085649065406482,-0.0085649065406482,B,bcc,217.445663 +24,Tetra,allKp,DMol3,Rh,PBE,217.464288613079,0.00530755719781479,55.0,1.0,0.0026617643558527,0.0026617643558527,B,bcc,217.470077 +25,Tetra,allKp,DMol3,Rh,PBE,217.464288613079,0.00530755719781479,57.0,1.0,0.004449288267377193,-0.004449288267377193,B,bcc,217.454613 +26,Tetra,allKp,DMol3,Rh,PBE,217.464288613079,0.00530755719781479,59.0,1.0,0.003754357542141613,0.003754357542141613,B,bcc,217.47245299999997 +0,Tetra,allKp,DMol3,Rh,PBE,-5.78977151522599,6.59005985597975e-06,7.0,1.0,0.6262334304326175,0.6262334304326175,E0,bcc,-5.826029 +1,Tetra,allKp,DMol3,Rh,PBE,-5.78977151522599,6.59005985597975e-06,9.0,1.0,0.08315553063412384,-0.08315553063412384,E0,bcc,-5.784957 +2,Tetra,allKp,DMol3,Rh,PBE,-5.78977151522599,6.59005985597975e-06,11.0,1.0,0.13377876404346906,0.13377876404346906,E0,bcc,-5.797517 +3,Tetra,allKp,DMol3,Rh,PBE,-5.78977151522599,6.59005985597975e-06,13.0,1.0,0.08115147137764551,0.08115147137764551,E0,bcc,-5.79447 +4,Tetra,allKp,DMol3,Rh,PBE,-5.78977151522599,6.59005985597975e-06,15.0,1.0,0.04032084457687666,0.04032084457687666,E0,bcc,-5.7921059999999995 +5,Tetra,allKp,DMol3,Rh,PBE,-5.78977151522599,6.59005985597975e-06,17.0,1.0,0.037125554408454865,0.037125554408454865,E0,bcc,-5.791921 +6,Tetra,allKp,DMol3,Rh,PBE,-5.78977151522599,6.59005985597975e-06,19.0,1.0,0.005656790170874481,-0.005656790170874481,E0,bcc,-5.7894440000000005 +7,Tetra,allKp,DMol3,Rh,PBE,-5.78977151522599,6.59005985597975e-06,21.0,1.0,0.0116841359323349,0.0116841359323349,E0,bcc,-5.7904480000000005 +8,Tetra,allKp,DMol3,Rh,PBE,-5.78977151522599,6.59005985597975e-06,23.0,1.0,0.005587176854206005,0.005587176854206005,E0,bcc,-5.790095 +9,Tetra,allKp,DMol3,Rh,PBE,-5.78977151522599,6.59005985597975e-06,25.0,1.0,0.00591586775210326,-0.00591586775210326,E0,bcc,-5.789429 +10,Tetra,allKp,DMol3,Rh,PBE,-5.78977151522599,6.59005985597975e-06,27.0,1.0,0.006761661889080144,0.006761661889080144,E0,bcc,-5.790163 +11,Tetra,allKp,DMol3,Rh,PBE,-5.78977151522599,6.59005985597975e-06,29.0,1.0,0.003341837816946169,0.003341837816946169,E0,bcc,-5.7899650000000005 +12,Tetra,allKp,DMol3,Rh,PBE,-5.78977151522599,6.59005985597975e-06,31.0,1.0,0.000854693037192846,0.000854693037192846,E0,bcc,-5.789821 +13,Tetra,allKp,DMol3,Rh,PBE,-5.78977151522599,6.59005985597975e-06,33.0,1.0,0.003324565978195539,0.003324565978195539,E0,bcc,-5.789964 +14,Tetra,allKp,DMol3,Rh,PBE,-5.78977151522599,6.59005985597975e-06,35.0,1.0,0.0008892367146941075,0.0008892367146941075,E0,bcc,-5.789823 +15,Tetra,allKp,DMol3,Rh,PBE,-5.78977151522599,6.59005985597975e-06,37.0,1.0,0.0008028775209562946,0.0008028775209562946,E0,bcc,-5.789818 +16,Tetra,allKp,DMol3,Rh,PBE,-5.78977151522599,6.59005985597975e-06,39.0,1.0,0.0007510620047044026,0.0007510620047044026,E0,bcc,-5.789815 +17,Tetra,allKp,DMol3,Rh,PBE,-5.78977151522599,6.59005985597975e-06,41.0,1.0,0.00018161728769158824,-0.00018161728769158824,E0,bcc,-5.789761 +18,Tetra,allKp,DMol3,Rh,PBE,-5.78977151522599,6.59005985597975e-06,43.0,1.0,0.0006128872947146979,0.0006128872947146979,E0,bcc,-5.789807 +19,Tetra,allKp,DMol3,Rh,PBE,-5.78977151522599,6.59005985597975e-06,45.0,1.0,0.00035380971347057864,0.00035380971347057864,E0,bcc,-5.789791999999999 +20,Tetra,allKp,DMol3,Rh,PBE,-5.78977151522599,6.59005985597975e-06,47.0,1.0,0.00018109132601029355,0.00018109132601029355,E0,bcc,-5.789782 +21,Tetra,allKp,DMol3,Rh,PBE,-5.78977151522599,6.59005985597975e-06,49.0,1.0,0.0006992464884678513,0.0006992464884678513,E0,bcc,-5.789812 +22,Tetra,allKp,DMol3,Rh,PBE,-5.78977151522599,6.59005985597975e-06,51.0,1.0,0.00040562522973781103,0.00040562522973781103,E0,bcc,-5.789795 +23,Tetra,allKp,DMol3,Rh,PBE,-5.78977151522599,6.59005985597975e-06,53.0,1.0,0.00019836316476092413,0.00019836316476092413,E0,bcc,-5.789783 +24,Tetra,allKp,DMol3,Rh,PBE,-5.78977151522599,6.59005985597975e-06,55.0,1.0,0.00040562522973781103,0.00040562522973781103,E0,bcc,-5.789795 +25,Tetra,allKp,DMol3,Rh,PBE,-5.78977151522599,6.59005985597975e-06,57.0,1.0,0.0001638194872596629,0.0001638194872596629,E0,bcc,-5.789781 +26,Tetra,allKp,DMol3,Rh,PBE,-5.78977151522599,6.59005985597975e-06,59.0,1.0,0.0002674505197634468,0.0002674505197634468,E0,bcc,-5.7897870000000005 +0,Tetra,allKp,DMol3,Rh,PBE,14.7408819818274,3.66378366745371e-05,7.0,1.0,0.0724650115275907,-0.0724650115275907,v0,bcc,14.7302 +1,Tetra,allKp,DMol3,Rh,PBE,14.7408819818274,3.66378366745371e-05,9.0,1.0,0.1229100008733301,0.1229100008733301,v0,bcc,14.759 +2,Tetra,allKp,DMol3,Rh,PBE,14.7408819818274,3.66378366745371e-05,11.0,1.0,0.06568115693034036,-0.06568115693034036,v0,bcc,14.7312 +3,Tetra,allKp,DMol3,Rh,PBE,14.7408819818274,3.66378366745371e-05,13.0,1.0,0.06432438601088065,-0.06432438601088065,v0,bcc,14.7314 +4,Tetra,allKp,DMol3,Rh,PBE,14.7408819818274,3.66378366745371e-05,15.0,1.0,0.00462646555505111,-0.00462646555505111,v0,bcc,14.7402 +5,Tetra,allKp,DMol3,Rh,PBE,14.7408819818274,3.66378366745371e-05,17.0,1.0,0.027691571185709512,-0.027691571185709512,v0,bcc,14.7368 +6,Tetra,allKp,DMol3,Rh,PBE,14.7408819818274,3.66378366745371e-05,19.0,1.0,0.028369956645433337,-0.028369956645433337,v0,bcc,14.7367 +7,Tetra,allKp,DMol3,Rh,PBE,14.7408819818274,3.66378366745371e-05,21.0,1.0,0.002157389042199235,0.002157389042199235,v0,bcc,14.7412 +8,Tetra,allKp,DMol3,Rh,PBE,14.7408819818274,3.66378366745371e-05,23.0,1.0,0.006661621934222597,-0.006661621934222597,v0,bcc,14.7399 +9,Tetra,allKp,DMol3,Rh,PBE,14.7408819818274,3.66378366745371e-05,25.0,1.0,0.013689941857540487,0.013689941857540487,v0,bcc,14.7429 +10,Tetra,allKp,DMol3,Rh,PBE,14.7408819818274,3.66378366745371e-05,27.0,1.0,0.0005561527966960827,-0.0005561527966960827,v0,bcc,14.7408 +11,Tetra,allKp,DMol3,Rh,PBE,14.7408819818274,3.66378366745371e-05,29.0,1.0,0.00462646555505111,-0.00462646555505111,v0,bcc,14.7402 +12,Tetra,allKp,DMol3,Rh,PBE,14.7408819818274,3.66378366745371e-05,31.0,1.0,0.002157389042199235,0.002157389042199235,v0,bcc,14.7412 +13,Tetra,allKp,DMol3,Rh,PBE,14.7408819818274,3.66378366745371e-05,33.0,1.0,0.0012345382564199119,-0.0012345382564199119,v0,bcc,14.7407 +14,Tetra,allKp,DMol3,Rh,PBE,14.7408819818274,3.66378366745371e-05,35.0,1.0,0.003269694635603451,-0.003269694635603451,v0,bcc,14.7404 +15,Tetra,allKp,DMol3,Rh,PBE,14.7408819818274,3.66378366745371e-05,37.0,1.0,0.00012223266302774672,0.00012223266302774672,v0,bcc,14.7409 +16,Tetra,allKp,DMol3,Rh,PBE,14.7408819818274,3.66378366745371e-05,39.0,1.0,0.0005561527966960827,-0.0005561527966960827,v0,bcc,14.7408 +17,Tetra,allKp,DMol3,Rh,PBE,14.7408819818274,3.66378366745371e-05,41.0,1.0,0.00012223266302774672,0.00012223266302774672,v0,bcc,14.7409 +18,Tetra,allKp,DMol3,Rh,PBE,14.7408819818274,3.66378366745371e-05,43.0,1.0,0.0005561527966960827,-0.0005561527966960827,v0,bcc,14.7408 +19,Tetra,allKp,DMol3,Rh,PBE,14.7408819818274,3.66378366745371e-05,45.0,1.0,0.00012223266302774672,0.00012223266302774672,v0,bcc,14.7409 +20,Tetra,allKp,DMol3,Rh,PBE,14.7408819818274,3.66378366745371e-05,47.0,1.0,0.0014790035824754054,0.0014790035824754054,v0,bcc,14.7411 +21,Tetra,allKp,DMol3,Rh,PBE,14.7408819818274,3.66378366745371e-05,49.0,1.0,0.00012223266302774672,0.00012223266302774672,v0,bcc,14.7409 +22,Tetra,allKp,DMol3,Rh,PBE,14.7408819818274,3.66378366745371e-05,51.0,1.0,0.0005561527966960827,-0.0005561527966960827,v0,bcc,14.7408 +23,Tetra,allKp,DMol3,Rh,PBE,14.7408819818274,3.66378366745371e-05,53.0,1.0,0.00012223266302774672,0.00012223266302774672,v0,bcc,14.7409 +24,Tetra,allKp,DMol3,Rh,PBE,14.7408819818274,3.66378366745371e-05,55.0,1.0,0.00012223266302774672,0.00012223266302774672,v0,bcc,14.7409 +25,Tetra,allKp,DMol3,Rh,PBE,14.7408819818274,3.66378366745371e-05,57.0,1.0,0.0005561527966960827,-0.0005561527966960827,v0,bcc,14.7408 +26,Tetra,allKp,DMol3,Rh,PBE,14.7408819818274,3.66378366745371e-05,59.0,1.0,0.00012223266302774672,0.00012223266302774672,v0,bcc,14.7409 +0,Tetra,allKp,DMol3,Rh,PBE,5.1180625750611295,0.000466619094534662,7.0,1.0,2.1852131235381296,-2.1852131235381296,dB,bcc,5.006222 +1,Tetra,allKp,DMol3,Rh,PBE,5.1180625750611295,0.000466619094534662,9.0,1.0,0.18875453200206765,-0.18875453200206765,dB,bcc,5.108402 +2,Tetra,allKp,DMol3,Rh,PBE,5.1180625750611295,0.000466619094534662,11.0,1.0,0.3183318824247892,0.3183318824247892,dB,bcc,5.134355 +3,Tetra,allKp,DMol3,Rh,PBE,5.1180625750611295,0.000466619094534662,13.0,1.0,0.004287265652817113,0.004287265652817113,dB,bcc,5.118282 +4,Tetra,allKp,DMol3,Rh,PBE,5.1180625750611295,0.000466619094534662,15.0,1.0,0.13230739096714034,-0.13230739096714034,dB,bcc,5.1112910000000005 +5,Tetra,allKp,DMol3,Rh,PBE,5.1180625750611295,0.000466619094534662,17.0,1.0,0.0035838744872787954,0.0035838744872787954,dB,bcc,5.118246 +6,Tetra,allKp,DMol3,Rh,PBE,5.1180625750611295,0.000466619094534662,19.0,1.0,1.1181853308658845,1.1181853308658845,dB,bcc,5.175292 +7,Tetra,allKp,DMol3,Rh,PBE,5.1180625750611295,0.000466619094534662,21.0,1.0,0.07826350308117908,-0.07826350308117908,dB,bcc,5.114057 +8,Tetra,allKp,DMol3,Rh,PBE,5.1180625750611295,0.000466619094534662,23.0,1.0,0.002841406034760342,0.002841406034760342,dB,bcc,5.118208 +9,Tetra,allKp,DMol3,Rh,PBE,5.1180625750611295,0.000466619094534662,25.0,1.0,0.17365116058636235,-0.17365116058636235,dB,bcc,5.109175 +10,Tetra,allKp,DMol3,Rh,PBE,5.1180625750611295,0.000466619094534662,27.0,1.0,0.05124155913818109,-0.05124155913818109,dB,bcc,5.11544 +11,Tetra,allKp,DMol3,Rh,PBE,5.1180625750611295,0.000466619094534662,29.0,1.0,0.023125451159912824,-0.023125451159912824,dB,bcc,5.116879 +12,Tetra,allKp,DMol3,Rh,PBE,5.1180625750611295,0.000466619094534662,31.0,1.0,3.0774557880487785e-05,-3.0774557880487785e-05,dB,bcc,5.118061 +13,Tetra,allKp,DMol3,Rh,PBE,5.1180625750611295,0.000466619094534662,33.0,1.0,0.0441685701957657,-0.0441685701957657,dB,bcc,5.1158019999999995 +14,Tetra,allKp,DMol3,Rh,PBE,5.1180625750611295,0.000466619094534662,35.0,1.0,0.03293091700526514,0.03293091700526514,dB,bcc,5.119748 +15,Tetra,allKp,DMol3,Rh,PBE,5.1180625750611295,0.000466619094534662,37.0,1.0,0.02466607081011181,0.02466607081011181,dB,bcc,5.119325 +16,Tetra,allKp,DMol3,Rh,PBE,5.1180625750611295,0.000466619094534662,39.0,1.0,0.010112714597349816,-0.010112714597349816,dB,bcc,5.117545 +17,Tetra,allKp,DMol3,Rh,PBE,5.1180625750611295,0.000466619094534662,41.0,1.0,0.008569161761842706,-0.008569161761842706,dB,bcc,5.117624 +18,Tetra,allKp,DMol3,Rh,PBE,5.1180625750611295,0.000466619094534662,43.0,1.0,0.015170290075275096,0.015170290075275096,dB,bcc,5.118839 +19,Tetra,allKp,DMol3,Rh,PBE,5.1180625750611295,0.000466619094534662,45.0,1.0,0.023262221664325945,-0.023262221664325945,dB,bcc,5.116872 +20,Tetra,allKp,DMol3,Rh,PBE,5.1180625750611295,0.000466619094534662,47.0,1.0,0.03697834939246198,-0.03697834939246198,dB,bcc,5.116169999999999 +21,Tetra,allKp,DMol3,Rh,PBE,5.1180625750611295,0.000466619094534662,49.0,1.0,0.010581642041042028,-0.010581642041042028,dB,bcc,5.117521 +22,Tetra,allKp,DMol3,Rh,PBE,5.1180625750611295,0.000466619094534662,51.0,1.0,0.0053452855864327175,-0.0053452855864327175,dB,bcc,5.117789 +23,Tetra,allKp,DMol3,Rh,PBE,5.1180625750611295,0.000466619094534662,53.0,1.0,0.01968371672083867,0.01968371672083867,dB,bcc,5.11907 +24,Tetra,allKp,DMol3,Rh,PBE,5.1180625750611295,0.000466619094534662,55.0,1.0,0.03652896059222513,-0.03652896059222513,dB,bcc,5.116193 +25,Tetra,allKp,DMol3,Rh,PBE,5.1180625750611295,0.000466619094534662,57.0,1.0,0.009406390246503374,0.009406390246503374,dB,bcc,5.118544 +26,Tetra,allKp,DMol3,Rh,PBE,5.1180625750611295,0.000466619094534662,59.0,1.0,1.123591439041998e-05,-1.123591439041998e-05,dB,bcc,5.118062 +0,Tetra,allKp,DMol3,Rh,PBE,242.006791252483,0.00588137003776002,7.0,1.0,1.0485014632790723,1.0485014632790723,B,fcc,244.54423599999998 +1,Tetra,allKp,DMol3,Rh,PBE,242.006791252483,0.00588137003776002,9.0,1.0,2.0167488801547893,-2.0167488801547893,B,fcc,237.126122 +2,Tetra,allKp,DMol3,Rh,PBE,242.006791252483,0.00588137003776002,11.0,1.0,0.8956072022878668,-0.8956072022878668,B,fcc,239.839361 +3,Tetra,allKp,DMol3,Rh,PBE,242.006791252483,0.00588137003776002,13.0,1.0,0.008224458253415825,0.008224458253415825,B,fcc,242.02669500000002 +4,Tetra,allKp,DMol3,Rh,PBE,242.006791252483,0.00588137003776002,15.0,1.0,0.1073421333089678,-0.1073421333089678,B,fcc,241.747016 +5,Tetra,allKp,DMol3,Rh,PBE,242.006791252483,0.00588137003776002,17.0,1.0,0.0655280174834241,-0.0655280174834241,B,fcc,241.848209 +6,Tetra,allKp,DMol3,Rh,PBE,242.006791252483,0.00588137003776002,19.0,1.0,0.002372765017578477,-0.002372765017578477,B,fcc,242.00104900000002 +7,Tetra,allKp,DMol3,Rh,PBE,242.006791252483,0.00588137003776002,21.0,1.0,0.053724216502397296,-0.053724216502397296,B,fcc,241.876775 +8,Tetra,allKp,DMol3,Rh,PBE,242.006791252483,0.00588137003776002,23.0,1.0,0.03066907837538198,-0.03066907837538198,B,fcc,241.93257000000003 +9,Tetra,allKp,DMol3,Rh,PBE,242.006791252483,0.00588137003776002,25.0,1.0,0.045090574491004336,-0.045090574491004336,B,fcc,241.897669 +10,Tetra,allKp,DMol3,Rh,PBE,242.006791252483,0.00588137003776002,27.0,1.0,0.02431925657061409,-0.02431925657061409,B,fcc,241.94793700000002 +11,Tetra,allKp,DMol3,Rh,PBE,242.006791252483,0.00588137003776002,29.0,1.0,0.002403755883410389,-0.002403755883410389,B,fcc,242.000974 +12,Tetra,allKp,DMol3,Rh,PBE,242.006791252483,0.00588137003776002,31.0,1.0,0.013969547014790326,-0.013969547014790326,B,fcc,241.972984 +13,Tetra,allKp,DMol3,Rh,PBE,242.006791252483,0.00588137003776002,33.0,1.0,0.017504158566694846,-0.017504158566694846,B,fcc,241.96443 +14,Tetra,allKp,DMol3,Rh,PBE,242.006791252483,0.00588137003776002,35.0,1.0,0.01596163987096267,-0.01596163987096267,B,fcc,241.96816299999998 +15,Tetra,allKp,DMol3,Rh,PBE,242.006791252483,0.00588137003776002,37.0,1.0,0.0035276912845343053,-0.0035276912845343053,B,fcc,241.998254 +16,Tetra,allKp,DMol3,Rh,PBE,242.006791252483,0.00588137003776002,39.0,1.0,0.004083047600377,-0.004083047600377,B,fcc,241.99691 +17,Tetra,allKp,DMol3,Rh,PBE,242.006791252483,0.00588137003776002,41.0,1.0,0.02464899938314973,-0.02464899938314973,B,fcc,241.94713900000002 +18,Tetra,allKp,DMol3,Rh,PBE,242.006791252483,0.00588137003776002,43.0,1.0,0.006864374506604049,-0.006864374506604049,B,fcc,241.990179 +19,Tetra,allKp,DMol3,Rh,PBE,242.006791252483,0.00588137003776002,45.0,1.0,0.005934026662094984,0.005934026662094984,B,fcc,242.021152 +20,Tetra,allKp,DMol3,Rh,PBE,242.006791252483,0.00588137003776002,47.0,1.0,0.02145900625938157,-0.02145900625938157,B,fcc,241.954859 +21,Tetra,allKp,DMol3,Rh,PBE,242.006791252483,0.00588137003776002,49.0,1.0,0.0013690741759143244,-0.0013690741759143244,B,fcc,242.00347799999997 +22,Tetra,allKp,DMol3,Rh,PBE,242.006791252483,0.00588137003776002,51.0,1.0,0.008060621928025917,-0.008060621928025917,B,fcc,241.987284 +23,Tetra,allKp,DMol3,Rh,PBE,242.006791252483,0.00588137003776002,53.0,1.0,0.010869634007725249,-0.010869634007725249,B,fcc,241.98048599999998 +24,Tetra,allKp,DMol3,Rh,PBE,242.006791252483,0.00588137003776002,55.0,1.0,0.004940048343739564,-0.004940048343739564,B,fcc,241.994836 +25,Tetra,allKp,DMol3,Rh,PBE,242.006791252483,0.00588137003776002,57.0,1.0,0.0029322534488560306,-0.0029322534488560306,B,fcc,241.99969500000003 +26,Tetra,allKp,DMol3,Rh,PBE,242.006791252483,0.00588137003776002,59.0,1.0,0.0007802477249553135,-0.0007802477249553135,B,fcc,242.00490299999998 +0,Tetra,allKp,DMol3,Rh,PBE,-6.139833683894231,1.40943233707191e-05,7.0,1.0,0.597985515504735,0.597985515504735,E0,fcc,-6.176549 +1,Tetra,allKp,DMol3,Rh,PBE,-6.139833683894231,1.40943233707191e-05,9.0,1.0,0.4646979928638144,-0.4646979928638144,E0,fcc,-6.111301999999999 +2,Tetra,allKp,DMol3,Rh,PBE,-6.139833683894231,1.40943233707191e-05,11.0,1.0,0.18265452244494465,-0.18265452244494465,E0,fcc,-6.1286190000000005 +3,Tetra,allKp,DMol3,Rh,PBE,-6.139833683894231,1.40943233707191e-05,13.0,1.0,0.07220580123201224,0.07220580123201224,E0,fcc,-6.144267 +4,Tetra,allKp,DMol3,Rh,PBE,-6.139833683894231,1.40943233707191e-05,15.0,1.0,0.04265073011831348,-0.04265073011831348,E0,fcc,-6.137215 +5,Tetra,allKp,DMol3,Rh,PBE,-6.139833683894231,1.40943233707191e-05,17.0,1.0,0.013659716816612162,-0.013659716816612162,E0,fcc,-6.1389949999999995 +6,Tetra,allKp,DMol3,Rh,PBE,-6.139833683894231,1.40943233707191e-05,19.0,1.0,0.011226950781692968,0.011226950781692968,E0,fcc,-6.140523 +7,Tetra,allKp,DMol3,Rh,PBE,-6.139833683894231,1.40943233707191e-05,21.0,1.0,0.02229187246262972,-0.02229187246262972,E0,fcc,-6.138465 +8,Tetra,allKp,DMol3,Rh,PBE,-6.139833683894231,1.40943233707191e-05,23.0,1.0,0.004327216467256779,-0.004327216467256779,E0,fcc,-6.139568 +9,Tetra,allKp,DMol3,Rh,PBE,-6.139833683894231,1.40943233707191e-05,25.0,1.0,0.004321226264887602,0.004321226264887602,E0,fcc,-6.140099 +10,Tetra,allKp,DMol3,Rh,PBE,-6.139833683894231,1.40943233707191e-05,27.0,1.0,0.0063305280605960934,-0.0063305280605960934,E0,fcc,-6.139444999999999 +11,Tetra,allKp,DMol3,Rh,PBE,-6.139833683894231,1.40943233707191e-05,29.0,1.0,0.0035942975916508327,-0.0035942975916508327,E0,fcc,-6.139613 +12,Tetra,allKp,DMol3,Rh,PBE,-6.139833683894231,1.40943233707191e-05,31.0,1.0,9.257407487490323e-05,-9.257407487490323e-05,E0,fcc,-6.139828 +13,Tetra,allKp,DMol3,Rh,PBE,-6.139833683894231,1.40943233707191e-05,33.0,1.0,0.003317417127523709,-0.003317417127523709,E0,fcc,-6.13963 +14,Tetra,allKp,DMol3,Rh,PBE,-6.139833683894231,1.40943233707191e-05,35.0,1.0,0.0012326701035791912,-0.0012326701035791912,E0,fcc,-6.1397580000000005 +15,Tetra,allKp,DMol3,Rh,PBE,-6.139833683894231,1.40943233707191e-05,37.0,1.0,0.0005589093701113749,0.0005589093701113749,E0,fcc,-6.139868 +16,Tetra,allKp,DMol3,Rh,PBE,-6.139833683894231,1.40943233707191e-05,39.0,1.0,0.001884153548565469,-0.001884153548565469,E0,fcc,-6.139718 +17,Tetra,allKp,DMol3,Rh,PBE,-6.139833683894231,1.40943233707191e-05,41.0,1.0,0.0019493018930727766,-0.0019493018930727766,E0,fcc,-6.139714 +18,Tetra,allKp,DMol3,Rh,PBE,-6.139833683894231,1.40943233707191e-05,43.0,1.0,0.0004611868533648798,0.0004611868533648798,E0,fcc,-6.139862 +19,Tetra,allKp,DMol3,Rh,PBE,-6.139833683894231,1.40943233707191e-05,45.0,1.0,0.00020658367773375932,-0.00020658367773375932,E0,fcc,-6.1398209999999995 +20,Tetra,allKp,DMol3,Rh,PBE,-6.139833683894231,1.40943233707191e-05,47.0,1.0,0.0014444022232134742,-0.0014444022232134742,E0,fcc,-6.139745 +21,Tetra,allKp,DMol3,Rh,PBE,-6.139833683894231,1.40943233707191e-05,49.0,1.0,0.0002657418198718895,0.0002657418198718895,E0,fcc,-6.13985 +22,Tetra,allKp,DMol3,Rh,PBE,-6.139833683894231,1.40943233707191e-05,51.0,1.0,0.00033688036676283984,-0.00033688036676283984,E0,fcc,-6.1398129999999975 +23,Tetra,allKp,DMol3,Rh,PBE,-6.139833683894231,1.40943233707191e-05,53.0,1.0,0.000792918778227196,-0.000792918778227196,E0,fcc,-6.139785 +24,Tetra,allKp,DMol3,Rh,PBE,-6.139833683894231,1.40943233707191e-05,55.0,1.0,0.00018430638922328952,0.00018430638922328952,E0,fcc,-6.1398449999999976 +25,Tetra,allKp,DMol3,Rh,PBE,-6.139833683894231,1.40943233707191e-05,57.0,1.0,0.00025544493611423985,-0.00025544493611423985,E0,fcc,-6.139818 +26,Tetra,allKp,DMol3,Rh,PBE,-6.139833683894231,1.40943233707191e-05,59.0,1.0,0.00041831579735357644,-0.00041831579735357644,E0,fcc,-6.139808 +0,Tetra,allKp,DMol3,Rh,PBE,14.2952427283058,3.49488613846095e-05,7.0,1.0,0.27731413211546463,-0.27731413211546463,v0,fcc,14.2556 +1,Tetra,allKp,DMol3,Rh,PBE,14.2952427283058,3.49488613846095e-05,9.0,1.0,0.2207536611583003,0.2207536611583003,v0,fcc,14.3268 +2,Tetra,allKp,DMol3,Rh,PBE,14.2952427283058,3.49488613846095e-05,11.0,1.0,0.15849518699907658,0.15849518699907658,v0,fcc,14.3179 +3,Tetra,allKp,DMol3,Rh,PBE,14.2952427283058,3.49488613846095e-05,13.0,1.0,0.015090836407614187,0.015090836407614187,v0,fcc,14.2974 +4,Tetra,allKp,DMol3,Rh,PBE,14.2952427283058,3.49488613846095e-05,15.0,1.0,0.034677772098159275,0.034677772098159275,v0,fcc,14.3002 +5,Tetra,allKp,DMol3,Rh,PBE,14.2952427283058,3.49488613846095e-05,17.0,1.0,0.02208617058281596,0.02208617058281596,v0,fcc,14.2984 +6,Tetra,allKp,DMol3,Rh,PBE,14.2952427283058,3.49488613846095e-05,19.0,1.0,0.010194102484977915,0.010194102484977915,v0,fcc,14.2967 +7,Tetra,allKp,DMol3,Rh,PBE,14.2952427283058,3.49488613846095e-05,21.0,1.0,0.00809550223242484,0.00809550223242484,v0,fcc,14.2964 +8,Tetra,allKp,DMol3,Rh,PBE,14.2952427283058,3.49488613846095e-05,23.0,1.0,0.007395968814907149,0.007395968814907149,v0,fcc,14.2963 +9,Tetra,allKp,DMol3,Rh,PBE,14.2952427283058,3.49488613846095e-05,25.0,1.0,0.006696435397389454,0.006696435397389454,v0,fcc,14.2962 +10,Tetra,allKp,DMol3,Rh,PBE,14.2952427283058,3.49488613846095e-05,27.0,1.0,0.003898301727306261,0.003898301727306261,v0,fcc,14.2958 +11,Tetra,allKp,DMol3,Rh,PBE,14.2952427283058,3.49488613846095e-05,29.0,1.0,0.003898301727306261,0.003898301727306261,v0,fcc,14.2958 +12,Tetra,allKp,DMol3,Rh,PBE,14.2952427283058,3.49488613846095e-05,31.0,1.0,0.003198768309788569,0.003198768309788569,v0,fcc,14.2957 +13,Tetra,allKp,DMol3,Rh,PBE,14.2952427283058,3.49488613846095e-05,33.0,1.0,0.0024992348922708765,0.0024992348922708765,v0,fcc,14.2956 +14,Tetra,allKp,DMol3,Rh,PBE,14.2952427283058,3.49488613846095e-05,35.0,1.0,0.003198768309788569,0.003198768309788569,v0,fcc,14.2957 +15,Tetra,allKp,DMol3,Rh,PBE,14.2952427283058,3.49488613846095e-05,37.0,1.0,0.0017997014747531844,0.0017997014747531844,v0,fcc,14.2955 +16,Tetra,allKp,DMol3,Rh,PBE,14.2952427283058,3.49488613846095e-05,39.0,1.0,0.0002988987778123185,-0.0002988987778123185,v0,fcc,14.2952 +17,Tetra,allKp,DMol3,Rh,PBE,14.2952427283058,3.49488613846095e-05,41.0,1.0,0.003898301727306261,0.003898301727306261,v0,fcc,14.2958 +18,Tetra,allKp,DMol3,Rh,PBE,14.2952427283058,3.49488613846095e-05,43.0,1.0,0.0024992348922708765,0.0024992348922708765,v0,fcc,14.2956 +19,Tetra,allKp,DMol3,Rh,PBE,14.2952427283058,3.49488613846095e-05,45.0,1.0,0.0002988987778123185,-0.0002988987778123185,v0,fcc,14.2952 +20,Tetra,allKp,DMol3,Rh,PBE,14.2952427283058,3.49488613846095e-05,47.0,1.0,0.0017997014747531844,0.0017997014747531844,v0,fcc,14.2955 +21,Tetra,allKp,DMol3,Rh,PBE,14.2952427283058,3.49488613846095e-05,49.0,1.0,0.001100168057235492,0.001100168057235492,v0,fcc,14.2954 +22,Tetra,allKp,DMol3,Rh,PBE,14.2952427283058,3.49488613846095e-05,51.0,1.0,0.001100168057235492,0.001100168057235492,v0,fcc,14.2954 +23,Tetra,allKp,DMol3,Rh,PBE,14.2952427283058,3.49488613846095e-05,53.0,1.0,0.001100168057235492,0.001100168057235492,v0,fcc,14.2954 +24,Tetra,allKp,DMol3,Rh,PBE,14.2952427283058,3.49488613846095e-05,55.0,1.0,0.001100168057235492,0.001100168057235492,v0,fcc,14.2954 +25,Tetra,allKp,DMol3,Rh,PBE,14.2952427283058,3.49488613846095e-05,57.0,1.0,0.00040063463970537366,0.00040063463970537366,v0,fcc,14.2953 +26,Tetra,allKp,DMol3,Rh,PBE,14.2952427283058,3.49488613846095e-05,59.0,1.0,0.00040063463970537366,0.00040063463970537366,v0,fcc,14.2953 +0,Tetra,allKp,DMol3,Rh,PBE,5.41659616449353,0.00058490955511234,7.0,1.0,2.203724107935797,2.203724107935797,dB,fcc,5.535963 +1,Tetra,allKp,DMol3,Rh,PBE,5.41659616449353,0.00058490955511234,9.0,1.0,2.5035125450636104,-2.5035125450636104,dB,fcc,5.280991 +2,Tetra,allKp,DMol3,Rh,PBE,5.41659616449353,0.00058490955511234,11.0,1.0,1.3707162623682996,-1.3707162623682996,dB,fcc,5.34235 +3,Tetra,allKp,DMol3,Rh,PBE,5.41659616449353,0.00058490955511234,13.0,1.0,0.7161169730133875,-0.7161169730133875,dB,fcc,5.377807 +4,Tetra,allKp,DMol3,Rh,PBE,5.41659616449353,0.00058490955511234,15.0,1.0,0.815865963632565,-0.815865963632565,dB,fcc,5.372404 +5,Tetra,allKp,DMol3,Rh,PBE,5.41659616449353,0.00058490955511234,17.0,1.0,0.3456444587147996,-0.3456444587147996,dB,fcc,5.397874 +6,Tetra,allKp,DMol3,Rh,PBE,5.41659616449353,0.00058490955511234,19.0,1.0,0.14452184094587775,-0.14452184094587775,dB,fcc,5.408768 +7,Tetra,allKp,DMol3,Rh,PBE,5.41659616449353,0.00058490955511234,21.0,1.0,0.0035292365855713577,-0.0035292365855713577,dB,fcc,5.416405 +8,Tetra,allKp,DMol3,Rh,PBE,5.41659616449353,0.00058490955511234,23.0,1.0,0.05431758994359165,-0.05431758994359165,dB,fcc,5.413654 +9,Tetra,allKp,DMol3,Rh,PBE,5.41659616449353,0.00058490955511234,25.0,1.0,0.16903908313397373,-0.16903908313397373,dB,fcc,5.40744 +10,Tetra,allKp,DMol3,Rh,PBE,5.41659616449353,0.00058490955511234,27.0,1.0,0.12860778765812825,-0.12860778765812825,dB,fcc,5.40963 +11,Tetra,allKp,DMol3,Rh,PBE,5.41659616449353,0.00058490955511234,29.0,1.0,0.021935630005397912,-0.021935630005397912,dB,fcc,5.415408 +12,Tetra,allKp,DMol3,Rh,PBE,5.41659616449353,0.00058490955511234,31.0,1.0,0.08727186502322239,-0.08727186502322239,dB,fcc,5.411869 +13,Tetra,allKp,DMol3,Rh,PBE,5.41659616449353,0.00058490955511234,33.0,1.0,0.007738522141992197,-0.007738522141992197,dB,fcc,5.416176999999999 +14,Tetra,allKp,DMol3,Rh,PBE,5.41659616449353,0.00058490955511234,35.0,1.0,0.005941655916301743,0.005941655916301743,dB,fcc,5.416918 +15,Tetra,allKp,DMol3,Rh,PBE,5.41659616449353,0.00058490955511234,37.0,1.0,0.040175867416429166,-0.040175867416429166,dB,fcc,5.41442 +16,Tetra,allKp,DMol3,Rh,PBE,5.41659616449353,0.00058490955511234,39.0,1.0,0.0002923516169664573,0.0002923516169664573,dB,fcc,5.4166120000000015 +17,Tetra,allKp,DMol3,Rh,PBE,5.41659616449353,0.00058490955511234,41.0,1.0,0.0933827137914918,-0.0933827137914918,dB,fcc,5.411538 +18,Tetra,allKp,DMol3,Rh,PBE,5.41659616449353,0.00058490955511234,43.0,1.0,0.08217641408654902,-0.08217641408654902,dB,fcc,5.412145 +19,Tetra,allKp,DMol3,Rh,PBE,5.41659616449353,0.00058490955511234,45.0,1.0,0.015080236400567847,0.015080236400567847,dB,fcc,5.417413 +20,Tetra,allKp,DMol3,Rh,PBE,5.41659616449353,0.00058490955511234,47.0,1.0,0.053209883218235,-0.053209883218235,dB,fcc,5.413714 +21,Tetra,allKp,DMol3,Rh,PBE,5.41659616449353,0.00058490955511234,49.0,1.0,0.05488990508502865,-0.05488990508502865,dB,fcc,5.413623 +22,Tetra,allKp,DMol3,Rh,PBE,5.41659616449353,0.00058490955511234,51.0,1.0,0.03635427921394055,-0.03635427921394055,dB,fcc,5.414626999999999 +23,Tetra,allKp,DMol3,Rh,PBE,5.41659616449353,0.00058490955511234,53.0,1.0,0.035708116957452435,-0.035708116957452435,dB,fcc,5.414662 +24,Tetra,allKp,DMol3,Rh,PBE,5.41659616449353,0.00058490955511234,55.0,1.0,0.040157405637670486,-0.040157405637670486,dB,fcc,5.414421 +25,Tetra,allKp,DMol3,Rh,PBE,5.41659616449353,0.00058490955511234,57.0,1.0,0.007917066243201423,0.007917066243201423,dB,fcc,5.417025 +26,Tetra,allKp,DMol3,Rh,PBE,5.41659616449353,0.00058490955511234,59.0,1.0,0.009141617327422082,-0.009141617327422082,dB,fcc,5.416101 +0,Tetra,allKp,DMol3,Ru,PBE,292.790539877927,0.00217072806117505,7.0,1.0,0.3988451534034965,-0.3988451534034965,B,hcp,291.622759 +1,Tetra,allKp,DMol3,Ru,PBE,292.790539877927,0.00217072806117505,9.0,1.0,0.0595825678472099,0.0595825678472099,B,hcp,292.964992 +2,Tetra,allKp,DMol3,Ru,PBE,292.790539877927,0.00217072806117505,11.0,1.0,0.0765411075666945,0.0765411075666945,B,hcp,293.0146450000001 +3,Tetra,allKp,DMol3,Ru,PBE,292.790539877927,0.00217072806117505,13.0,1.0,0.11393977348657496,-0.11393977348657496,B,hcp,292.456935 +4,Tetra,allKp,DMol3,Ru,PBE,292.790539877927,0.00217072806117505,15.0,1.0,0.0063574041479711185,-0.0063574041479711185,B,hcp,292.77192599999995 +5,Tetra,allKp,DMol3,Ru,PBE,292.790539877927,0.00217072806117505,17.0,1.0,0.0038635544979342047,0.0038635544979342047,B,hcp,292.801852 +6,Tetra,allKp,DMol3,Ru,PBE,292.790539877927,0.00217072806117505,19.0,1.0,0.028808266128474314,-0.028808266128474314,B,hcp,292.706192 +7,Tetra,allKp,DMol3,Ru,PBE,292.790539877927,0.00217072806117505,21.0,1.0,0.00808150356799875,-0.00808150356799875,B,hcp,292.76687799999996 +8,Tetra,allKp,DMol3,Ru,PBE,292.790539877927,0.00217072806117505,23.0,1.0,0.0038102740879629392,0.0038102740879629392,B,hcp,292.801696 +9,Tetra,allKp,DMol3,Ru,PBE,292.790539877927,0.00217072806117505,25.0,1.0,0.007414215664906567,0.007414215664906567,B,hcp,292.812248 +10,Tetra,allKp,DMol3,Ru,PBE,292.790539877927,0.00217072806117505,27.0,1.0,0.013679703566821322,-0.013679703566821322,B,hcp,292.750487 +11,Tetra,allKp,DMol3,Ru,PBE,292.790539877927,0.00217072806117505,29.0,1.0,0.00206704836689111,0.00206704836689111,B,hcp,292.796592 +12,Tetra,allKp,DMol3,Ru,PBE,292.790539877927,0.00217072806117505,31.0,1.0,0.002772672257907132,0.002772672257907132,B,hcp,292.798658 +13,Tetra,allKp,DMol3,Ru,PBE,292.790539877927,0.00217072806117505,33.0,1.0,0.0071859828312061235,-0.0071859828312061235,B,hcp,292.7695 +14,Tetra,allKp,DMol3,Ru,PBE,292.790539877927,0.00217072806117505,35.0,1.0,0.002486377438993787,-0.002486377438993787,B,hcp,292.78326 +15,Tetra,allKp,DMol3,Ru,PBE,292.790539877927,0.00217072806117505,37.0,1.0,0.0018703206993213254,0.0018703206993213254,B,hcp,292.796016 +16,Tetra,allKp,DMol3,Ru,PBE,292.790539877927,0.00217072806117505,39.0,1.0,0.0001956613513762921,-0.0001956613513762921,B,hcp,292.789967 +17,Tetra,allKp,DMol3,Ru,PBE,292.790539877927,0.00217072806117505,41.0,1.0,0.002213827649521656,-0.002213827649521656,B,hcp,292.784058 +18,Tetra,allKp,DMol3,Ru,PBE,292.790539877927,0.00217072806117505,43.0,1.0,0.0013842243430011733,-0.0013842243430011733,B,hcp,292.786487 +19,Tetra,allKp,DMol3,Ru,PBE,292.790539877927,0.00217072806117505,45.0,1.0,0.002757985991054709,0.002757985991054709,B,hcp,292.798615 +20,Tetra,allKp,DMol3,Ru,PBE,292.790539877927,0.00217072806117505,47.0,1.0,0.004321819254224999,-0.004321819254224999,B,hcp,292.77788599999997 +21,Tetra,allKp,DMol3,Ru,PBE,292.790539877927,0.00217072806117505,49.0,1.0,0.0022370524436106987,-0.0022370524436106987,B,hcp,292.78399 +22,Tetra,allKp,DMol3,Ru,PBE,292.790539877927,0.00217072806117505,51.0,1.0,0.002964618350235281,0.002964618350235281,B,hcp,292.79922 +23,Tetra,allKp,DMol3,Ru,PBE,292.790539877927,0.00217072806117505,53.0,1.0,0.001025947740074151,-0.001025947740074151,B,hcp,292.787536 +24,Tetra,allKp,DMol3,Ru,PBE,292.790539877927,0.00217072806117505,55.0,1.0,0.00019676936051662638,0.00019676936051662638,B,hcp,292.791116 +25,Tetra,allKp,DMol3,Ru,PBE,292.790539877927,0.00217072806117505,57.0,1.0,0.0010751296569617432,-0.0010751296569617432,B,hcp,292.787392 +26,Tetra,allKp,DMol3,Ru,PBE,292.790539877927,0.00217072806117505,59.0,1.0,7.57804289360906e-05,-7.57804289360906e-05,B,hcp,292.790318 +0,Tetra,allKp,DMol3,Ru,PBE,-6.88076953002735,7.67941081392196e-06,7.0,1.0,0.23265609983723176,-0.23265609983723176,E0,hcp,-6.864761 +1,Tetra,allKp,DMol3,Ru,PBE,-6.88076953002735,7.67941081392196e-06,9.0,1.0,0.01799900385044662,0.01799900385044662,E0,hcp,-6.882008 +2,Tetra,allKp,DMol3,Ru,PBE,-6.88076953002735,7.67941081392196e-06,11.0,1.0,0.002115025459200096,-0.002115025459200096,E0,hcp,-6.880624000000001 +3,Tetra,allKp,DMol3,Ru,PBE,-6.88076953002735,7.67941081392196e-06,13.0,1.0,0.051949567730040266,-0.051949567730040266,E0,hcp,-6.8771949999999995 +4,Tetra,allKp,DMol3,Ru,PBE,-6.88076953002735,7.67941081392196e-06,15.0,1.0,0.014598221438279019,0.014598221438279019,E0,hcp,-6.881774000000001 +5,Tetra,allKp,DMol3,Ru,PBE,-6.88076953002735,7.67941081392196e-06,17.0,1.0,0.009657786450332136,-0.009657786450332136,E0,hcp,-6.880105 +6,Tetra,allKp,DMol3,Ru,PBE,-6.88076953002735,7.67941081392196e-06,19.0,1.0,0.00605353842374491,-0.00605353842374491,E0,hcp,-6.8803529999999995 +7,Tetra,allKp,DMol3,Ru,PBE,-6.88076953002735,7.67941081392196e-06,21.0,1.0,0.00035562842997641773,0.00035562842997641773,E0,hcp,-6.880794 +8,Tetra,allKp,DMol3,Ru,PBE,-6.88076953002735,7.67941081392196e-06,23.0,1.0,0.0035828845345813026,-0.0035828845345813026,E0,hcp,-6.8805229999999975 +9,Tetra,allKp,DMol3,Ru,PBE,-6.88076953002735,7.67941081392196e-06,25.0,1.0,0.00031290144592584484,-0.00031290144592584484,E0,hcp,-6.880748 +10,Tetra,allKp,DMol3,Ru,PBE,-6.88076953002735,7.67941081392196e-06,27.0,1.0,0.0028852881422928105,-0.0028852881422928105,E0,hcp,-6.8805710000000015 +11,Tetra,allKp,DMol3,Ru,PBE,-6.88076953002735,7.67941081392196e-06,29.0,1.0,0.0008788257241540624,0.0008788257241540624,E0,hcp,-6.8808300000000004 +12,Tetra,allKp,DMol3,Ru,PBE,-6.88076953002735,7.67941081392196e-06,31.0,1.0,0.0002693016714174951,-0.0002693016714174951,E0,hcp,-6.880750999999999 +13,Tetra,allKp,DMol3,Ru,PBE,-6.88076953002735,7.67941081392196e-06,33.0,1.0,0.0019696928775012946,-0.0019696928775012946,E0,hcp,-6.880634 +14,Tetra,allKp,DMol3,Ru,PBE,-6.88076953002735,7.67941081392196e-06,35.0,1.0,3.589675020549314e-05,3.589675020549314e-05,E0,hcp,-6.880772 +15,Tetra,allKp,DMol3,Ru,PBE,-6.88076953002735,7.67941081392196e-06,37.0,1.0,0.0003855677367946078,-0.0003855677367946078,E0,hcp,-6.880742999999999 +16,Tetra,allKp,DMol3,Ru,PBE,-6.88076953002735,7.67941081392196e-06,39.0,1.0,0.0005890333511884197,-0.0005890333511884197,E0,hcp,-6.880729 +17,Tetra,allKp,DMol3,Ru,PBE,-6.88076953002735,7.67941081392196e-06,41.0,1.0,0.00010943583151912471,-0.00010943583151912471,E0,hcp,-6.880762 +18,Tetra,allKp,DMol3,Ru,PBE,-6.88076953002735,7.67941081392196e-06,43.0,1.0,0.0005454335766542538,-0.0005454335766542538,E0,hcp,-6.880732000000001 +19,Tetra,allKp,DMol3,Ru,PBE,-6.88076953002735,7.67941081392196e-06,45.0,1.0,0.00018122933193011096,0.00018122933193011096,E0,hcp,-6.880782000000001 +20,Tetra,allKp,DMol3,Ru,PBE,-6.88076953002735,7.67941081392196e-06,47.0,1.0,0.0005163670603196568,-0.0005163670603196568,E0,hcp,-6.8807339999999995 +21,Tetra,allKp,DMol3,Ru,PBE,-6.88076953002735,7.67941081392196e-06,49.0,1.0,0.00028383492957833966,-0.00028383492957833966,E0,hcp,-6.88075 +22,Tetra,allKp,DMol3,Ru,PBE,-6.88076953002735,7.67941081392196e-06,51.0,1.0,0.00022482910643846065,0.00022482910643846065,E0,hcp,-6.880785 +23,Tetra,allKp,DMol3,Ru,PBE,-6.88076953002735,7.67941081392196e-06,53.0,1.0,0.0005599668348409147,-0.0005599668348409147,E0,hcp,-6.880731 +24,Tetra,allKp,DMol3,Ru,PBE,-6.88076953002735,7.67941081392196e-06,55.0,1.0,2.1363492044648666e-05,2.1363492044648666e-05,E0,hcp,-6.880771000000001 +25,Tetra,allKp,DMol3,Ru,PBE,-6.88076953002735,7.67941081392196e-06,57.0,1.0,8.036931517161952e-05,-8.036931517161952e-05,E0,hcp,-6.880764 +26,Tetra,allKp,DMol3,Ru,PBE,-6.88076953002735,7.67941081392196e-06,59.0,1.0,0.00013850234785372178,-0.00013850234785372178,E0,hcp,-6.88076 +0,Tetra,allKp,DMol3,Ru,PBE,14.076102524661401,1.79887372716445e-05,7.0,1.0,0.1385147295171974,0.1385147295171974,v0,hcp,14.0956 +1,Tetra,allKp,DMol3,Ru,PBE,14.076102524661401,1.79887372716445e-05,9.0,1.0,0.021294781942286192,0.021294781942286192,v0,hcp,14.0791 +2,Tetra,allKp,DMol3,Ru,PBE,14.076102524661401,1.79887372716445e-05,11.0,1.0,0.0028596314974009725,-0.0028596314974009725,v0,hcp,14.0757 +3,Tetra,allKp,DMol3,Ru,PBE,14.076102524661401,1.79887372716445e-05,13.0,1.0,0.013480118770617873,0.013480118770617873,v0,hcp,14.078 +4,Tetra,allKp,DMol3,Ru,PBE,14.076102524661401,1.79887372716445e-05,15.0,1.0,0.0042804793467906225,-0.0042804793467906225,v0,hcp,14.0755 +5,Tetra,allKp,DMol3,Ru,PBE,14.076102524661401,1.79887372716445e-05,17.0,1.0,0.007086303448351823,0.007086303448351823,v0,hcp,14.0771 +6,Tetra,allKp,DMol3,Ru,PBE,14.076102524661401,1.79887372716445e-05,19.0,1.0,0.0014029120507806005,0.0014029120507806005,v0,hcp,14.0763 +7,Tetra,allKp,DMol3,Ru,PBE,14.076102524661401,1.79887372716445e-05,21.0,1.0,0.0007283597233164957,-0.0007283597233164957,v0,hcp,14.076 +8,Tetra,allKp,DMol3,Ru,PBE,14.076102524661401,1.79887372716445e-05,23.0,1.0,0.0021133359754754253,0.0021133359754754253,v0,hcp,14.0764 +9,Tetra,allKp,DMol3,Ru,PBE,14.076102524661401,1.79887372716445e-05,25.0,1.0,0.0014029120507806005,0.0014029120507806005,v0,hcp,14.0763 +10,Tetra,allKp,DMol3,Ru,PBE,14.076102524661401,1.79887372716445e-05,27.0,1.0,1.7935798609050516e-05,-1.7935798609050516e-05,v0,hcp,14.0761 +11,Tetra,allKp,DMol3,Ru,PBE,14.076102524661401,1.79887372716445e-05,29.0,1.0,1.7935798609050516e-05,-1.7935798609050516e-05,v0,hcp,14.0761 +12,Tetra,allKp,DMol3,Ru,PBE,14.076102524661401,1.79887372716445e-05,31.0,1.0,0.000692488126085775,0.000692488126085775,v0,hcp,14.0762 +13,Tetra,allKp,DMol3,Ru,PBE,14.076102524661401,1.79887372716445e-05,33.0,1.0,0.000692488126085775,0.000692488126085775,v0,hcp,14.0762 +14,Tetra,allKp,DMol3,Ru,PBE,14.076102524661401,1.79887372716445e-05,35.0,1.0,0.0007283597233164957,-0.0007283597233164957,v0,hcp,14.076 +15,Tetra,allKp,DMol3,Ru,PBE,14.076102524661401,1.79887372716445e-05,37.0,1.0,1.7935798609050516e-05,-1.7935798609050516e-05,v0,hcp,14.0761 +16,Tetra,allKp,DMol3,Ru,PBE,14.076102524661401,1.79887372716445e-05,39.0,1.0,0.000692488126085775,0.000692488126085775,v0,hcp,14.0762 +17,Tetra,allKp,DMol3,Ru,PBE,14.076102524661401,1.79887372716445e-05,41.0,1.0,0.0007283597233164957,-0.0007283597233164957,v0,hcp,14.076 +18,Tetra,allKp,DMol3,Ru,PBE,14.076102524661401,1.79887372716445e-05,43.0,1.0,0.000692488126085775,0.000692488126085775,v0,hcp,14.0762 +19,Tetra,allKp,DMol3,Ru,PBE,14.076102524661401,1.79887372716445e-05,45.0,1.0,1.7935798609050516e-05,-1.7935798609050516e-05,v0,hcp,14.0761 +20,Tetra,allKp,DMol3,Ru,PBE,14.076102524661401,1.79887372716445e-05,47.0,1.0,1.7935798609050516e-05,-1.7935798609050516e-05,v0,hcp,14.0761 +21,Tetra,allKp,DMol3,Ru,PBE,14.076102524661401,1.79887372716445e-05,49.0,1.0,1.7935798609050516e-05,-1.7935798609050516e-05,v0,hcp,14.0761 +22,Tetra,allKp,DMol3,Ru,PBE,14.076102524661401,1.79887372716445e-05,51.0,1.0,1.7935798609050516e-05,-1.7935798609050516e-05,v0,hcp,14.0761 +23,Tetra,allKp,DMol3,Ru,PBE,14.076102524661401,1.79887372716445e-05,53.0,1.0,0.000692488126085775,0.000692488126085775,v0,hcp,14.0762 +24,Tetra,allKp,DMol3,Ru,PBE,14.076102524661401,1.79887372716445e-05,55.0,1.0,1.7935798609050516e-05,-1.7935798609050516e-05,v0,hcp,14.0761 +25,Tetra,allKp,DMol3,Ru,PBE,14.076102524661401,1.79887372716445e-05,57.0,1.0,1.7935798609050516e-05,-1.7935798609050516e-05,v0,hcp,14.0761 +26,Tetra,allKp,DMol3,Ru,PBE,14.076102524661401,1.79887372716445e-05,59.0,1.0,1.7935798609050516e-05,-1.7935798609050516e-05,v0,hcp,14.0761 +0,Tetra,allKp,DMol3,Ru,PBE,4.7874032903216,0.00023149403152211402,7.0,1.0,0.3937685876539953,-0.3937685876539953,dB,hcp,4.768552 +1,Tetra,allKp,DMol3,Ru,PBE,4.7874032903216,0.00023149403152211402,9.0,1.0,0.013646026498771214,-0.013646026498771214,dB,hcp,4.78675 +2,Tetra,allKp,DMol3,Ru,PBE,4.7874032903216,0.00023149403152211402,11.0,1.0,0.06365225857952339,-0.06365225857952339,dB,hcp,4.784356 +3,Tetra,allKp,DMol3,Ru,PBE,4.7874032903216,0.00023149403152211402,13.0,1.0,0.009656389770485514,-0.009656389770485514,dB,hcp,4.7869410000000014 +4,Tetra,allKp,DMol3,Ru,PBE,4.7874032903216,0.00023149403152211402,15.0,1.0,0.05236052879580052,0.05236052879580052,dB,hcp,4.78991 +5,Tetra,allKp,DMol3,Ru,PBE,4.7874032903216,0.00023149403152211402,17.0,1.0,0.00731691692462765,-0.00731691692462765,dB,hcp,4.787053 +6,Tetra,allKp,DMol3,Ru,PBE,4.7874032903216,0.00023149403152211402,19.0,1.0,0.08040455520806641,-0.08040455520806641,dB,hcp,4.7835540000000005 +7,Tetra,allKp,DMol3,Ru,PBE,4.7874032903216,0.00023149403152211402,21.0,1.0,0.027378300905827758,0.027378300905827758,dB,hcp,4.788714 +8,Tetra,allKp,DMol3,Ru,PBE,4.7874032903216,0.00023149403152211402,23.0,1.0,0.0010713599521715623,-0.0010713599521715623,dB,hcp,4.787351999999999 +9,Tetra,allKp,DMol3,Ru,PBE,4.7874032903216,0.00023149403152211402,25.0,1.0,0.025949147090062817,-0.025949147090062817,dB,hcp,4.786161 +10,Tetra,allKp,DMol3,Ru,PBE,4.7874032903216,0.00023149403152211402,27.0,1.0,0.005383078524447554,0.005383078524447554,dB,hcp,4.787661 +11,Tetra,allKp,DMol3,Ru,PBE,4.7874032903216,0.00023149403152211402,29.0,1.0,0.019231922246029824,0.019231922246029824,dB,hcp,4.788323999999999 +12,Tetra,allKp,DMol3,Ru,PBE,4.7874032903216,0.00023149403152211402,31.0,1.0,0.010730445029329138,0.010730445029329138,dB,hcp,4.787917 +13,Tetra,allKp,DMol3,Ru,PBE,4.7874032903216,0.00023149403152211402,33.0,1.0,0.021875957760182408,-0.021875957760182408,dB,hcp,4.786356 +14,Tetra,allKp,DMol3,Ru,PBE,4.7874032903216,0.00023149403152211402,35.0,1.0,0.013404128281732822,0.013404128281732822,dB,hcp,4.788044999999999 +15,Tetra,allKp,DMol3,Ru,PBE,4.7874032903216,0.00023149403152211402,37.0,1.0,0.01676712049771496,0.01676712049771496,dB,hcp,4.788206 +16,Tetra,allKp,DMol3,Ru,PBE,4.7874032903216,0.00023149403152211402,39.0,1.0,0.03029388237526983,-0.03029388237526983,dB,hcp,4.785953 +17,Tetra,allKp,DMol3,Ru,PBE,4.7874032903216,0.00023149403152211402,41.0,1.0,0.001685875901938151,0.001685875901938151,dB,hcp,4.787484 +18,Tetra,allKp,DMol3,Ru,PBE,4.7874032903216,0.00023149403152211402,43.0,1.0,0.0020948793222216235,-0.0020948793222216235,dB,hcp,4.787303 +19,Tetra,allKp,DMol3,Ru,PBE,4.7874032903216,0.00023149403152211402,45.0,1.0,0.008140314378520164,0.008140314378520164,dB,hcp,4.787793 +20,Tetra,allKp,DMol3,Ru,PBE,4.7874032903216,0.00023149403152211402,47.0,1.0,0.0016144518627876534,-0.0016144518627876534,dB,hcp,4.787326 +21,Tetra,allKp,DMol3,Ru,PBE,4.7874032903216,0.00023149403152211402,49.0,1.0,0.01027090572030776,0.01027090572030776,dB,hcp,4.787895 +22,Tetra,allKp,DMol3,Ru,PBE,4.7874032903216,0.00023149403152211402,51.0,1.0,0.00032814612530516286,0.00032814612530516286,dB,hcp,4.787419 +23,Tetra,allKp,DMol3,Ru,PBE,4.7874032903216,0.00023149403152211402,53.0,1.0,0.015337966681950026,-0.015337966681950026,dB,hcp,4.786669 +24,Tetra,allKp,DMol3,Ru,PBE,4.7874032903216,0.00023149403152211402,55.0,1.0,0.007525798428735023,-0.007525798428735023,dB,hcp,4.787043 +25,Tetra,allKp,DMol3,Ru,PBE,4.7874032903216,0.00023149403152211402,57.0,1.0,0.014260542448556356,0.014260542448556356,dB,hcp,4.788086 +26,Tetra,allKp,DMol3,Ru,PBE,4.7874032903216,0.00023149403152211402,59.0,1.0,0.003745043204575249,-0.003745043204575249,dB,hcp,4.787224 +0,Tetra,allKp,DMol3,Sc,PBE,56.6018267788307,0.000281859438882454,7.0,1.0,0.07152910274238622,-0.07152910274238622,B,hcp,56.56134 +1,Tetra,allKp,DMol3,Sc,PBE,56.6018267788307,0.000281859438882454,9.0,1.0,0.1835156691588453,0.1835156691588453,B,hcp,56.7057 +2,Tetra,allKp,DMol3,Sc,PBE,56.6018267788307,0.000281859438882454,11.0,1.0,0.13339007849397186,0.13339007849397186,B,hcp,56.677328 +3,Tetra,allKp,DMol3,Sc,PBE,56.6018267788307,0.000281859438882454,13.0,1.0,0.03952660206199124,-0.03952660206199124,B,hcp,56.57945400000001 +4,Tetra,allKp,DMol3,Sc,PBE,56.6018267788307,0.000281859438882454,15.0,1.0,0.05141844439830001,-0.05141844439830001,B,hcp,56.572722999999996 +5,Tetra,allKp,DMol3,Sc,PBE,56.6018267788307,0.000281859438882454,17.0,1.0,0.005186720990769729,-0.005186720990769729,B,hcp,56.598891 +6,Tetra,allKp,DMol3,Sc,PBE,56.6018267788307,0.000281859438882454,19.0,1.0,0.011988621599108087,-0.011988621599108087,B,hcp,56.595041 +7,Tetra,allKp,DMol3,Sc,PBE,56.6018267788307,0.000281859438882454,21.0,1.0,0.010231509297275152,0.010231509297275152,B,hcp,56.607618 +8,Tetra,allKp,DMol3,Sc,PBE,56.6018267788307,0.000281859438882454,23.0,1.0,0.019626184282184298,-0.019626184282184298,B,hcp,56.590718 +9,Tetra,allKp,DMol3,Sc,PBE,56.6018267788307,0.000281859438882454,25.0,1.0,0.020712721652081108,-0.020712721652081108,B,hcp,56.590103000000006 +10,Tetra,allKp,DMol3,Sc,PBE,56.6018267788307,0.000281859438882454,27.0,1.0,8.166020768144995e-05,8.166020768144995e-05,B,hcp,56.601873 +11,Tetra,allKp,DMol3,Sc,PBE,56.6018267788307,0.000281859438882454,29.0,1.0,0.002495009878076379,0.002495009878076379,B,hcp,56.603239 +12,Tetra,allKp,DMol3,Sc,PBE,56.6018267788307,0.000281859438882454,31.0,1.0,0.0013122877351658207,-0.0013122877351658207,B,hcp,56.601084 +13,Tetra,allKp,DMol3,Sc,PBE,56.6018267788307,0.000281859438882454,33.0,1.0,0.016984926773234772,-0.016984926773234772,B,hcp,56.592213 +14,Tetra,allKp,DMol3,Sc,PBE,56.6018267788307,0.000281859438882454,35.0,1.0,0.012497439099168778,-0.012497439099168778,B,hcp,56.594753000000004 +15,Tetra,allKp,DMol3,Sc,PBE,56.6018267788307,0.000281859438882454,37.0,1.0,0.0036249339419993564,-0.0036249339419993564,B,hcp,56.599775 +16,Tetra,allKp,DMol3,Sc,PBE,56.6018267788307,0.000281859438882454,39.0,1.0,0.0044446954698630576,-0.0044446954698630576,B,hcp,56.599311 +17,Tetra,allKp,DMol3,Sc,PBE,56.6018267788307,0.000281859438882454,41.0,1.0,0.0036249339419993564,-0.0036249339419993564,B,hcp,56.599775 +18,Tetra,allKp,DMol3,Sc,PBE,56.6018267788307,0.000281859438882454,43.0,1.0,0.0036249339419993564,-0.0036249339419993564,B,hcp,56.599775 +19,Tetra,allKp,DMol3,Sc,PBE,56.6018267788307,0.000281859438882454,45.0,1.0,0.0036249339419993564,-0.0036249339419993564,B,hcp,56.599775 +20,Tetra,allKp,DMol3,Sc,PBE,56.6018267788307,0.000281859438882454,47.0,1.0,0.0012575191848131556,-0.0012575191848131556,B,hcp,56.601115 +21,Tetra,allKp,DMol3,Sc,PBE,56.6018267788307,0.000281859438882454,49.0,1.0,0.004153185443786752,-0.004153185443786752,B,hcp,56.599476 +22,Tetra,allKp,DMol3,Sc,PBE,56.6018267788307,0.000281859438882454,51.0,1.0,0.0036249339419993564,-0.0036249339419993564,B,hcp,56.599775 +23,Tetra,allKp,DMol3,Sc,PBE,56.6018267788307,0.000281859438882454,53.0,1.0,0.0012575191848131556,-0.0012575191848131556,B,hcp,56.601115 +24,Tetra,allKp,DMol3,Sc,PBE,56.6018267788307,0.000281859438882454,55.0,1.0,0.0012575191848131556,-0.0012575191848131556,B,hcp,56.601115 +25,Tetra,allKp,DMol3,Sc,PBE,56.6018267788307,0.000281859438882454,57.0,1.0,0.0012575191848131556,-0.0012575191848131556,B,hcp,56.601115 +26,Tetra,allKp,DMol3,Sc,PBE,56.6018267788307,0.000281859438882454,59.0,1.0,0.0012575191848131556,-0.0012575191848131556,B,hcp,56.601115 +0,Tetra,allKp,DMol3,Sc,PBE,-4.5417517874767315,3.1029148396777896e-07,7.0,1.0,0.03593795080937471,0.03593795080937471,E0,hcp,-4.543384 +1,Tetra,allKp,DMol3,Sc,PBE,-4.5417517874767315,3.1029148396777896e-07,9.0,1.0,0.02098777229300689,0.02098777229300689,E0,hcp,-4.5427050000000015 +2,Tetra,allKp,DMol3,Sc,PBE,-4.5417517874767315,3.1029148396777896e-07,11.0,1.0,0.0007439304989136343,-0.0007439304989136343,E0,hcp,-4.541718 +3,Tetra,allKp,DMol3,Sc,PBE,-4.5417517874767315,3.1029148396777896e-07,13.0,1.0,0.0017347376170867186,-0.0017347376170867186,E0,hcp,-4.541673 +4,Tetra,allKp,DMol3,Sc,PBE,-4.5417517874767315,3.1029148396777896e-07,15.0,1.0,0.00015880487540967448,0.00015880487540967448,E0,hcp,-4.541759 +5,Tetra,allKp,DMol3,Sc,PBE,-4.5417517874767315,3.1029148396777896e-07,17.0,1.0,0.0003696255876107556,-0.0003696255876107556,E0,hcp,-4.541735 +6,Tetra,allKp,DMol3,Sc,PBE,-4.5417517874767315,3.1029148396777896e-07,19.0,1.0,0.0003476076516483117,-0.0003476076516483117,E0,hcp,-4.541736 +7,Tetra,allKp,DMol3,Sc,PBE,-4.5417517874767315,3.1029148396777896e-07,21.0,1.0,0.00037898423501455764,0.00037898423501455764,E0,hcp,-4.541769 +8,Tetra,allKp,DMol3,Sc,PBE,-4.5417517874767315,3.1029148396777896e-07,23.0,1.0,0.00010541035610054057,-0.00010541035610054057,E0,hcp,-4.541747 +9,Tetra,allKp,DMol3,Sc,PBE,-4.5417517874767315,3.1029148396777896e-07,25.0,1.0,0.00030357177974297975,-0.00030357177974297975,E0,hcp,-4.541738 +10,Tetra,allKp,DMol3,Sc,PBE,-4.5417517874767315,3.1029148396777896e-07,27.0,1.0,0.00014944622802542837,-0.00014944622802542837,E0,hcp,-4.541745 +11,Tetra,allKp,DMol3,Sc,PBE,-4.5417517874767315,3.1029148396777896e-07,29.0,1.0,2.6697259654566957e-05,2.6697259654566957e-05,E0,hcp,-4.541753 +12,Tetra,allKp,DMol3,Sc,PBE,-4.5417517874767315,3.1029148396777896e-07,31.0,1.0,1.733861225076498e-05,-1.733861225076498e-05,E0,hcp,-4.5417510000000005 +13,Tetra,allKp,DMol3,Sc,PBE,-4.5417517874767315,3.1029148396777896e-07,33.0,1.0,0.0001714641639878723,-0.0001714641639878723,E0,hcp,-4.5417440000000004 +14,Tetra,allKp,DMol3,Sc,PBE,-4.5417517874767315,3.1029148396777896e-07,35.0,1.0,0.00014944622802542837,-0.00014944622802542837,E0,hcp,-4.541745 +15,Tetra,allKp,DMol3,Sc,PBE,-4.5417517874767315,3.1029148396777896e-07,37.0,1.0,6.137448421476449e-05,-6.137448421476449e-05,E0,hcp,-4.541748999999999 +16,Tetra,allKp,DMol3,Sc,PBE,-4.5417517874767315,3.1029148396777896e-07,39.0,1.0,6.137448421476449e-05,-6.137448421476449e-05,E0,hcp,-4.541748999999999 +17,Tetra,allKp,DMol3,Sc,PBE,-4.5417517874767315,3.1029148396777896e-07,41.0,1.0,6.137448421476449e-05,-6.137448421476449e-05,E0,hcp,-4.541748999999999 +18,Tetra,allKp,DMol3,Sc,PBE,-4.5417517874767315,3.1029148396777896e-07,43.0,1.0,6.137448421476449e-05,-6.137448421476449e-05,E0,hcp,-4.541748999999999 +19,Tetra,allKp,DMol3,Sc,PBE,-4.5417517874767315,3.1029148396777896e-07,45.0,1.0,6.137448421476449e-05,-6.137448421476449e-05,E0,hcp,-4.541748999999999 +20,Tetra,allKp,DMol3,Sc,PBE,-4.5417517874767315,3.1029148396777896e-07,47.0,1.0,1.733861225076498e-05,-1.733861225076498e-05,E0,hcp,-4.5417510000000005 +21,Tetra,allKp,DMol3,Sc,PBE,-4.5417517874767315,3.1029148396777896e-07,49.0,1.0,3.935654821320888e-05,-3.935654821320888e-05,E0,hcp,-4.54175 +22,Tetra,allKp,DMol3,Sc,PBE,-4.5417517874767315,3.1029148396777896e-07,51.0,1.0,6.137448421476449e-05,-6.137448421476449e-05,E0,hcp,-4.541748999999999 +23,Tetra,allKp,DMol3,Sc,PBE,-4.5417517874767315,3.1029148396777896e-07,53.0,1.0,1.733861225076498e-05,-1.733861225076498e-05,E0,hcp,-4.5417510000000005 +24,Tetra,allKp,DMol3,Sc,PBE,-4.5417517874767315,3.1029148396777896e-07,55.0,1.0,1.733861225076498e-05,-1.733861225076498e-05,E0,hcp,-4.5417510000000005 +25,Tetra,allKp,DMol3,Sc,PBE,-4.5417517874767315,3.1029148396777896e-07,57.0,1.0,1.733861225076498e-05,-1.733861225076498e-05,E0,hcp,-4.5417510000000005 +26,Tetra,allKp,DMol3,Sc,PBE,-4.5417517874767315,3.1029148396777896e-07,59.0,1.0,1.733861225076498e-05,-1.733861225076498e-05,E0,hcp,-4.5417510000000005 +0,Tetra,allKp,DMol3,Sc,PBE,25.01320051633349,1.34137665456319e-05,7.0,1.0,0.027987287468150632,-0.027987287468150632,v0,hcp,25.0062 +1,Tetra,allKp,DMol3,Sc,PBE,25.01320051633349,1.34137665456319e-05,9.0,1.0,0.008397631211249144,-0.008397631211249144,v0,hcp,25.0111 +2,Tetra,allKp,DMol3,Sc,PBE,25.01320051633349,1.34137665456319e-05,11.0,1.0,0.015989491884080963,0.015989491884080963,v0,hcp,25.0172 +3,Tetra,allKp,DMol3,Sc,PBE,25.01320051633349,1.34137665456319e-05,13.0,1.0,0.010792236142451141,0.010792236142451141,v0,hcp,25.0159 +4,Tetra,allKp,DMol3,Sc,PBE,25.01320051633349,1.34137665456319e-05,15.0,1.0,0.0024007976632169164,-0.0024007976632169164,v0,hcp,25.0126 +5,Tetra,allKp,DMol3,Sc,PBE,25.01320051633349,1.34137665456319e-05,17.0,1.0,0.0008016420503979072,-0.0008016420503979072,v0,hcp,25.013 +6,Tetra,allKp,DMol3,Sc,PBE,25.01320051633349,1.34137665456319e-05,19.0,1.0,0.0012014309536133119,-0.0012014309536133119,v0,hcp,25.0129 +7,Tetra,allKp,DMol3,Sc,PBE,25.01320051633349,1.34137665456319e-05,21.0,1.0,0.0007975135624068992,0.0007975135624068992,v0,hcp,25.0134 +8,Tetra,allKp,DMol3,Sc,PBE,25.01320051633349,1.34137665456319e-05,23.0,1.0,0.0007975135624068992,0.0007975135624068992,v0,hcp,25.0134 +9,Tetra,allKp,DMol3,Sc,PBE,25.01320051633349,1.34137665456319e-05,25.0,1.0,0.0016012198568145133,-0.0016012198568145133,v0,hcp,25.0128 +10,Tetra,allKp,DMol3,Sc,PBE,25.01320051633349,1.34137665456319e-05,27.0,1.0,0.00040185314719670554,-0.00040185314719670554,v0,hcp,25.0131 +11,Tetra,allKp,DMol3,Sc,PBE,25.01320051633349,1.34137665456319e-05,29.0,1.0,0.0003977246592056976,0.0003977246592056976,v0,hcp,25.0133 +12,Tetra,allKp,DMol3,Sc,PBE,25.01320051633349,1.34137665456319e-05,31.0,1.0,2.064243995503972e-06,-2.064243995503972e-06,v0,hcp,25.0132 +13,Tetra,allKp,DMol3,Sc,PBE,25.01320051633349,1.34137665456319e-05,33.0,1.0,2.064243995503972e-06,-2.064243995503972e-06,v0,hcp,25.0132 +14,Tetra,allKp,DMol3,Sc,PBE,25.01320051633349,1.34137665456319e-05,35.0,1.0,0.0008016420503979072,-0.0008016420503979072,v0,hcp,25.013 +15,Tetra,allKp,DMol3,Sc,PBE,25.01320051633349,1.34137665456319e-05,37.0,1.0,2.064243995503972e-06,-2.064243995503972e-06,v0,hcp,25.0132 +16,Tetra,allKp,DMol3,Sc,PBE,25.01320051633349,1.34137665456319e-05,39.0,1.0,0.0003977246592056976,0.0003977246592056976,v0,hcp,25.0133 +17,Tetra,allKp,DMol3,Sc,PBE,25.01320051633349,1.34137665456319e-05,41.0,1.0,2.064243995503972e-06,-2.064243995503972e-06,v0,hcp,25.0132 +18,Tetra,allKp,DMol3,Sc,PBE,25.01320051633349,1.34137665456319e-05,43.0,1.0,2.064243995503972e-06,-2.064243995503972e-06,v0,hcp,25.0132 +19,Tetra,allKp,DMol3,Sc,PBE,25.01320051633349,1.34137665456319e-05,45.0,1.0,2.064243995503972e-06,-2.064243995503972e-06,v0,hcp,25.0132 +20,Tetra,allKp,DMol3,Sc,PBE,25.01320051633349,1.34137665456319e-05,47.0,1.0,2.064243995503972e-06,-2.064243995503972e-06,v0,hcp,25.0132 +21,Tetra,allKp,DMol3,Sc,PBE,25.01320051633349,1.34137665456319e-05,49.0,1.0,0.0003977246592056976,0.0003977246592056976,v0,hcp,25.0133 +22,Tetra,allKp,DMol3,Sc,PBE,25.01320051633349,1.34137665456319e-05,51.0,1.0,2.064243995503972e-06,-2.064243995503972e-06,v0,hcp,25.0132 +23,Tetra,allKp,DMol3,Sc,PBE,25.01320051633349,1.34137665456319e-05,53.0,1.0,2.064243995503972e-06,-2.064243995503972e-06,v0,hcp,25.0132 +24,Tetra,allKp,DMol3,Sc,PBE,25.01320051633349,1.34137665456319e-05,55.0,1.0,2.064243995503972e-06,-2.064243995503972e-06,v0,hcp,25.0132 +25,Tetra,allKp,DMol3,Sc,PBE,25.01320051633349,1.34137665456319e-05,57.0,1.0,2.064243995503972e-06,-2.064243995503972e-06,v0,hcp,25.0132 +26,Tetra,allKp,DMol3,Sc,PBE,25.01320051633349,1.34137665456319e-05,59.0,1.0,2.064243995503972e-06,-2.064243995503972e-06,v0,hcp,25.0132 +0,Tetra,allKp,DMol3,Sc,PBE,2.3917507742437003,0.000312579843987554,7.0,1.0,1.166853422055414,1.166853422055414,dB,hcp,2.4196590000000002 +1,Tetra,allKp,DMol3,Sc,PBE,2.3917507742437003,0.000312579843987554,9.0,1.0,0.012073759808499323,-0.012073759808499323,dB,hcp,2.3914619999999998 +2,Tetra,allKp,DMol3,Sc,PBE,2.3917507742437003,0.000312579843987554,11.0,1.0,0.0037534949153996524,-0.0037534949153996524,dB,hcp,2.391661 +3,Tetra,allKp,DMol3,Sc,PBE,2.3917507742437003,0.000312579843987554,13.0,1.0,0.5867991930780634,-0.5867991930780634,dB,hcp,2.377716 +4,Tetra,allKp,DMol3,Sc,PBE,2.3917507742437003,0.000312579843987554,15.0,1.0,0.42739510597762825,0.42739510597762825,dB,hcp,2.401973 +5,Tetra,allKp,DMol3,Sc,PBE,2.3917507742437003,0.000312579843987554,17.0,1.0,0.0873742476099275,-0.0873742476099275,dB,hcp,2.3896610000000003 +6,Tetra,allKp,DMol3,Sc,PBE,2.3917507742437003,0.000312579843987554,19.0,1.0,0.0961314941782238,0.0961314941782238,dB,hcp,2.39405 +7,Tetra,allKp,DMol3,Sc,PBE,2.3917507742437003,0.000312579843987554,21.0,1.0,0.0981383922428947,0.0981383922428947,dB,hcp,2.394098 +8,Tetra,allKp,DMol3,Sc,PBE,2.3917507742437003,0.000312579843987554,23.0,1.0,0.14105877083982293,-0.14105877083982293,dB,hcp,2.388377 +9,Tetra,allKp,DMol3,Sc,PBE,2.3917507742437003,0.000312579843987554,25.0,1.0,0.1027375336411058,0.1027375336411058,dB,hcp,2.3942080000000003 +10,Tetra,allKp,DMol3,Sc,PBE,2.3917507742437003,0.000312579843987554,27.0,1.0,0.09864011675905776,0.09864011675905776,dB,hcp,2.39411 +11,Tetra,allKp,DMol3,Sc,PBE,2.3917507742437003,0.000312579843987554,29.0,1.0,0.09239149277161404,-0.09239149277161404,dB,hcp,2.389541 +12,Tetra,allKp,DMol3,Sc,PBE,2.3917507742437003,0.000312579843987554,31.0,1.0,0.036072915831843855,-0.036072915831843855,dB,hcp,2.390888 +13,Tetra,allKp,DMol3,Sc,PBE,2.3917507742437003,0.000312579843987554,33.0,1.0,0.04067205723003639,-0.04067205723003639,dB,hcp,2.390778 +14,Tetra,allKp,DMol3,Sc,PBE,2.3917507742437003,0.000312579843987554,35.0,1.0,0.0518124952501259,0.0518124952501259,dB,hcp,2.39299 +15,Tetra,allKp,DMol3,Sc,PBE,2.3917507742437003,0.000312579843987554,37.0,1.0,0.007976342926469872,-0.007976342926469872,dB,hcp,2.3915599999999997 +16,Tetra,allKp,DMol3,Sc,PBE,2.3917507742437003,0.000312579843987554,39.0,1.0,0.09623804739554337,-0.09623804739554337,dB,hcp,2.3894490000000004 +17,Tetra,allKp,DMol3,Sc,PBE,2.3917507742437003,0.000312579843987554,41.0,1.0,0.007976342926469872,-0.007976342926469872,dB,hcp,2.3915599999999997 +18,Tetra,allKp,DMol3,Sc,PBE,2.3917507742437003,0.000312579843987554,43.0,1.0,0.007976342926469872,-0.007976342926469872,dB,hcp,2.3915599999999997 +19,Tetra,allKp,DMol3,Sc,PBE,2.3917507742437003,0.000312579843987554,45.0,1.0,0.007976342926469872,-0.007976342926469872,dB,hcp,2.3915599999999997 +20,Tetra,allKp,DMol3,Sc,PBE,2.3917507742437003,0.000312579843987554,47.0,1.0,0.005258668463907466,-0.005258668463907466,dB,hcp,2.391625 +21,Tetra,allKp,DMol3,Sc,PBE,2.3917507742437003,0.000312579843987554,49.0,1.0,0.120738927935051,-0.120738927935051,dB,hcp,2.388863 +22,Tetra,allKp,DMol3,Sc,PBE,2.3917507742437003,0.000312579843987554,51.0,1.0,0.007976342926469872,-0.007976342926469872,dB,hcp,2.3915599999999997 +23,Tetra,allKp,DMol3,Sc,PBE,2.3917507742437003,0.000312579843987554,53.0,1.0,0.005258668463907466,-0.005258668463907466,dB,hcp,2.391625 +24,Tetra,allKp,DMol3,Sc,PBE,2.3917507742437003,0.000312579843987554,55.0,1.0,0.005258668463907466,-0.005258668463907466,dB,hcp,2.391625 +25,Tetra,allKp,DMol3,Sc,PBE,2.3917507742437003,0.000312579843987554,57.0,1.0,0.005258668463907466,-0.005258668463907466,dB,hcp,2.391625 +26,Tetra,allKp,DMol3,Sc,PBE,2.3917507742437003,0.000312579843987554,59.0,1.0,0.005258668463907466,-0.005258668463907466,dB,hcp,2.391625 +0,Tetra,allKp,DMol3,Ta,PBE,207.579432033935,0.00382735654739786,7.0,1.0,1.0951677686271806,-1.0951677686271806,B,bcc,205.306089 +1,Tetra,allKp,DMol3,Ta,PBE,207.579432033935,0.00382735654739786,9.0,1.0,1.2143322723433028,-1.2143322723433028,B,bcc,205.058728 +2,Tetra,allKp,DMol3,Ta,PBE,207.579432033935,0.00382735654739786,11.0,1.0,0.3543770974114289,0.3543770974114289,B,bcc,208.315046 +3,Tetra,allKp,DMol3,Ta,PBE,207.579432033935,0.00382735654739786,13.0,1.0,0.15052019509039152,0.15052019509039152,B,bcc,207.891881 +4,Tetra,allKp,DMol3,Ta,PBE,207.579432033935,0.00382735654739786,15.0,1.0,0.07361231911937806,-0.07361231911937806,B,bcc,207.426628 +5,Tetra,allKp,DMol3,Ta,PBE,207.579432033935,0.00382735654739786,17.0,1.0,0.037483017066111186,-0.037483017066111186,B,bcc,207.501625 +6,Tetra,allKp,DMol3,Ta,PBE,207.579432033935,0.00382735654739786,19.0,1.0,0.028261454176919918,0.028261454176919918,B,bcc,207.638097 +7,Tetra,allKp,DMol3,Ta,PBE,207.579432033935,0.00382735654739786,21.0,1.0,0.044367128781790346,-0.044367128781790346,B,bcc,207.487335 +8,Tetra,allKp,DMol3,Ta,PBE,207.579432033935,0.00382735654739786,23.0,1.0,0.017065258208821744,0.017065258208821744,B,bcc,207.614856 +9,Tetra,allKp,DMol3,Ta,PBE,207.579432033935,0.00382735654739786,25.0,1.0,0.02688755498949709,-0.02688755498949709,B,bcc,207.523619 +10,Tetra,allKp,DMol3,Ta,PBE,207.579432033935,0.00382735654739786,27.0,1.0,0.02102374288116568,0.02102374288116568,B,bcc,207.623073 +11,Tetra,allKp,DMol3,Ta,PBE,207.579432033935,0.00382735654739786,29.0,1.0,0.022607747537985026,-0.022607747537985026,B,bcc,207.532503 +12,Tetra,allKp,DMol3,Ta,PBE,207.579432033935,0.00382735654739786,31.0,1.0,0.012968513210200663,0.012968513210200663,B,bcc,207.60635200000002 +13,Tetra,allKp,DMol3,Ta,PBE,207.579432033935,0.00382735654739786,33.0,1.0,0.012816315024241954,-0.012816315024241954,B,bcc,207.552828 +14,Tetra,allKp,DMol3,Ta,PBE,207.579432033935,0.00382735654739786,35.0,1.0,0.007570579566101521,0.007570579566101521,B,bcc,207.595147 +15,Tetra,allKp,DMol3,Ta,PBE,207.579432033935,0.00382735654739786,37.0,1.0,0.0007895609160035112,0.0007895609160035112,B,bcc,207.581071 +16,Tetra,allKp,DMol3,Ta,PBE,207.579432033935,0.00382735654739786,39.0,1.0,0.004863214932279989,-0.004863214932279989,B,bcc,207.56933700000002 +17,Tetra,allKp,DMol3,Ta,PBE,207.579432033935,0.00382735654739786,41.0,1.0,0.0012419505679097148,-0.0012419505679097148,B,bcc,207.576854 +18,Tetra,allKp,DMol3,Ta,PBE,207.579432033935,0.00382735654739786,43.0,1.0,0.002629338567658605,0.002629338567658605,B,bcc,207.58489 +19,Tetra,allKp,DMol3,Ta,PBE,207.579432033935,0.00382735654739786,45.0,1.0,0.0014211590744335654,-0.0014211590744335654,B,bcc,207.576482 +20,Tetra,allKp,DMol3,Ta,PBE,207.579432033935,0.00382735654739786,47.0,1.0,0.0027276142002671338,0.0027276142002671338,B,bcc,207.585094 +21,Tetra,allKp,DMol3,Ta,PBE,207.579432033935,0.00382735654739786,49.0,1.0,0.0018836326396541975,-0.0018836326396541975,B,bcc,207.575522 +22,Tetra,allKp,DMol3,Ta,PBE,207.579432033935,0.00382735654739786,51.0,1.0,0.0020469436173725197,-0.0020469436173725197,B,bcc,207.575183 +23,Tetra,allKp,DMol3,Ta,PBE,207.579432033935,0.00382735654739786,53.0,1.0,0.0010651180819523202,0.0010651180819523202,B,bcc,207.58164299999999 +24,Tetra,allKp,DMol3,Ta,PBE,207.579432033935,0.00382735654739786,55.0,1.0,0.0007231130369190468,-0.0007231130369190468,B,bcc,207.577931 +25,Tetra,allKp,DMol3,Ta,PBE,207.579432033935,0.00382735654739786,57.0,1.0,0.006203906528130775,-0.006203906528130775,B,bcc,207.566554 +26,Tetra,allKp,DMol3,Ta,PBE,207.579432033935,0.00382735654739786,59.0,1.0,0.003692546024377013,0.003692546024377013,B,bcc,207.587097 +0,Tetra,allKp,DMol3,Ta,PBE,-9.70558867773427,1.6386042772311e-06,7.0,2.0,0.3780535471270003,0.3780535471270003,E0,bcc,-9.742281 +1,Tetra,allKp,DMol3,Ta,PBE,-9.70558867773427,1.6386042772311e-06,9.0,2.0,0.021939135650942042,0.021939135650942042,E0,bcc,-9.707718 +2,Tetra,allKp,DMol3,Ta,PBE,-9.70558867773427,1.6386042772311e-06,11.0,2.0,0.042556123104680335,0.042556123104680335,E0,bcc,-9.709719 +3,Tetra,allKp,DMol3,Ta,PBE,-9.70558867773427,1.6386042772311e-06,13.0,2.0,0.01950754692577128,0.01950754692577128,E0,bcc,-9.707482 +4,Tetra,allKp,DMol3,Ta,PBE,-9.70558867773427,1.6386042772311e-06,15.0,2.0,0.0027440094009073034,0.0027440094009073034,E0,bcc,-9.705855 +5,Tetra,allKp,DMol3,Ta,PBE,-9.70558867773427,1.6386042772311e-06,17.0,2.0,7.544380844650985e-05,7.544380844650985e-05,E0,bcc,-9.705596 +6,Tetra,allKp,DMol3,Ta,PBE,-9.70558867773427,1.6386042772311e-06,19.0,2.0,0.0010167104494789444,-0.0010167104494789444,E0,bcc,-9.70549 +7,Tetra,allKp,DMol3,Ta,PBE,-9.70558867773427,1.6386042772311e-06,21.0,2.0,0.0020367413129942745,-0.0020367413129942745,E0,bcc,-9.705391 +8,Tetra,allKp,DMol3,Ta,PBE,-9.70558867773427,1.6386042772311e-06,23.0,2.0,0.0017070343672161634,-0.0017070343672161634,E0,bcc,-9.705423 +9,Tetra,allKp,DMol3,Ta,PBE,-9.70558867773427,1.6386042772311e-06,25.0,2.0,0.0013773274214197498,-0.0013773274214197498,E0,bcc,-9.705455 +10,Tetra,allKp,DMol3,Ta,PBE,-9.70558867773427,1.6386042772311e-06,27.0,2.0,0.0010888338438707658,-0.0010888338438707658,E0,bcc,-9.705483000000001 +11,Tetra,allKp,DMol3,Ta,PBE,-9.70558867773427,1.6386042772311e-06,29.0,2.0,0.0010167104494789444,-0.0010167104494789444,E0,bcc,-9.70549 +12,Tetra,allKp,DMol3,Ta,PBE,-9.70558867773427,1.6386042772311e-06,31.0,2.0,0.0005530600569653207,-0.0005530600569653207,E0,bcc,-9.705535000000001 +13,Tetra,allKp,DMol3,Ta,PBE,-9.70558867773427,1.6386042772311e-06,33.0,2.0,0.0008312502924661737,-0.0008312502924661737,E0,bcc,-9.705508 +14,Tetra,allKp,DMol3,Ta,PBE,-9.70558867773427,1.6386042772311e-06,35.0,2.0,0.00043972329434437184,-0.00043972329434437184,E0,bcc,-9.705546 +15,Tetra,allKp,DMol3,Ta,PBE,-9.70558867773427,1.6386042772311e-06,37.0,2.0,0.00041911661022980807,-0.00041911661022980807,E0,bcc,-9.705548 +16,Tetra,allKp,DMol3,Ta,PBE,-9.70558867773427,1.6386042772311e-06,39.0,2.0,0.0003779032420006808,-0.0003779032420006808,E0,bcc,-9.705552 +17,Tetra,allKp,DMol3,Ta,PBE,-9.70558867773427,1.6386042772311e-06,41.0,2.0,0.00030577984762716166,-0.00030577984762716166,E0,bcc,-9.705559 +18,Tetra,allKp,DMol3,Ta,PBE,-9.70558867773427,1.6386042772311e-06,43.0,2.0,0.0002542631373316013,-0.0002542631373316013,E0,bcc,-9.705564 +19,Tetra,allKp,DMol3,Ta,PBE,-9.70558867773427,1.6386042772311e-06,45.0,2.0,0.00027486982144616496,-0.00027486982144616496,E0,bcc,-9.705561999999999 +20,Tetra,allKp,DMol3,Ta,PBE,-9.70558867773427,1.6386042772311e-06,47.0,2.0,0.00021304976912077644,-0.00021304976912077644,E0,bcc,-9.705568 +21,Tetra,allKp,DMol3,Ta,PBE,-9.70558867773427,1.6386042772311e-06,49.0,2.0,0.00020274642705434343,-0.00020274642705434343,E0,bcc,-9.705569 +22,Tetra,allKp,DMol3,Ta,PBE,-9.70558867773427,1.6386042772311e-06,51.0,2.0,0.00022335311116890703,-0.00022335311116890703,E0,bcc,-9.705567 +23,Tetra,allKp,DMol3,Ta,PBE,-9.70558867773427,1.6386042772311e-06,53.0,2.0,0.00015122971677708548,-0.00015122971677708548,E0,bcc,-9.705574 +24,Tetra,allKp,DMol3,Ta,PBE,-9.70558867773427,1.6386042772311e-06,55.0,2.0,0.00017183640089164914,-0.00017183640089164914,E0,bcc,-9.705572 +25,Tetra,allKp,DMol3,Ta,PBE,-9.70558867773427,1.6386042772311e-06,57.0,2.0,0.00015122971677708548,-0.00015122971677708548,E0,bcc,-9.705574 +26,Tetra,allKp,DMol3,Ta,PBE,-9.70558867773427,1.6386042772311e-06,59.0,2.0,9.971300649982754e-05,-9.971300649982754e-05,E0,bcc,-9.705579 +0,Tetra,allKp,DMol3,Ta,PBE,18.3266049805668,8.9424150365643e-06,7.0,1.0,0.7033762156356096,-0.7033762156356096,v0,bcc,18.1977 +1,Tetra,allKp,DMol3,Ta,PBE,18.3266049805668,8.9424150365643e-06,9.0,1.0,0.11837991518998907,0.11837991518998907,v0,bcc,18.3483 +2,Tetra,allKp,DMol3,Ta,PBE,18.3266049805668,8.9424150365643e-06,11.0,1.0,0.12989301942198278,-0.12989301942198278,v0,bcc,18.3028 +3,Tetra,allKp,DMol3,Ta,PBE,18.3266049805668,8.9424150365643e-06,13.0,1.0,0.003246752106204229,0.003246752106204229,v0,bcc,18.3272 +4,Tetra,allKp,DMol3,Ta,PBE,18.3266049805668,8.9424150365643e-06,15.0,1.0,0.02185336875566677,-0.02185336875566677,v0,bcc,18.3226 +5,Tetra,allKp,DMol3,Ta,PBE,18.3266049805668,8.9424150365643e-06,17.0,1.0,0.01257723713280351,-0.01257723713280351,v0,bcc,18.3243 +6,Tetra,allKp,DMol3,Ta,PBE,18.3266049805668,8.9424150365643e-06,19.0,1.0,0.003846760311284004,-0.003846760311284004,v0,bcc,18.3259 +7,Tetra,allKp,DMol3,Ta,PBE,18.3266049805668,8.9424150365643e-06,21.0,1.0,0.0060293795166590355,-0.0060293795166590355,v0,bcc,18.3255 +8,Tetra,allKp,DMol3,Ta,PBE,18.3266049805668,8.9424150365643e-06,23.0,1.0,0.0011184863045652165,-0.0011184863045652165,v0,bcc,18.3264 +9,Tetra,allKp,DMol3,Ta,PBE,18.3266049805668,8.9424150365643e-06,25.0,1.0,0.0005728315032214587,-0.0005728315032214587,v0,bcc,18.3265 +10,Tetra,allKp,DMol3,Ta,PBE,18.3266049805668,8.9424150365643e-06,27.0,1.0,2.717670187770119e-05,-2.717670187770119e-05,v0,bcc,18.3266 +11,Tetra,allKp,DMol3,Ta,PBE,18.3266049805668,8.9424150365643e-06,29.0,1.0,0.0016641411059089735,-0.0016641411059089735,v0,bcc,18.3263 +12,Tetra,allKp,DMol3,Ta,PBE,18.3266049805668,8.9424150365643e-06,31.0,1.0,2.717670187770119e-05,-2.717670187770119e-05,v0,bcc,18.3266 +13,Tetra,allKp,DMol3,Ta,PBE,18.3266049805668,8.9424150365643e-06,33.0,1.0,2.717670187770119e-05,-2.717670187770119e-05,v0,bcc,18.3266 +14,Tetra,allKp,DMol3,Ta,PBE,18.3266049805668,8.9424150365643e-06,35.0,1.0,2.717670187770119e-05,-2.717670187770119e-05,v0,bcc,18.3266 +15,Tetra,allKp,DMol3,Ta,PBE,18.3266049805668,8.9424150365643e-06,37.0,1.0,2.717670187770119e-05,-2.717670187770119e-05,v0,bcc,18.3266 +16,Tetra,allKp,DMol3,Ta,PBE,18.3266049805668,8.9424150365643e-06,39.0,1.0,2.717670187770119e-05,-2.717670187770119e-05,v0,bcc,18.3266 +17,Tetra,allKp,DMol3,Ta,PBE,18.3266049805668,8.9424150365643e-06,41.0,1.0,2.717670187770119e-05,-2.717670187770119e-05,v0,bcc,18.3266 +18,Tetra,allKp,DMol3,Ta,PBE,18.3266049805668,8.9424150365643e-06,43.0,1.0,0.0005184780994660563,0.0005184780994660563,v0,bcc,18.3267 +19,Tetra,allKp,DMol3,Ta,PBE,18.3266049805668,8.9424150365643e-06,45.0,1.0,2.717670187770119e-05,-2.717670187770119e-05,v0,bcc,18.3266 +20,Tetra,allKp,DMol3,Ta,PBE,18.3266049805668,8.9424150365643e-06,47.0,1.0,2.717670187770119e-05,-2.717670187770119e-05,v0,bcc,18.3266 +21,Tetra,allKp,DMol3,Ta,PBE,18.3266049805668,8.9424150365643e-06,49.0,1.0,2.717670187770119e-05,-2.717670187770119e-05,v0,bcc,18.3266 +22,Tetra,allKp,DMol3,Ta,PBE,18.3266049805668,8.9424150365643e-06,51.0,1.0,2.717670187770119e-05,-2.717670187770119e-05,v0,bcc,18.3266 +23,Tetra,allKp,DMol3,Ta,PBE,18.3266049805668,8.9424150365643e-06,53.0,1.0,2.717670187770119e-05,-2.717670187770119e-05,v0,bcc,18.3266 +24,Tetra,allKp,DMol3,Ta,PBE,18.3266049805668,8.9424150365643e-06,55.0,1.0,2.717670187770119e-05,-2.717670187770119e-05,v0,bcc,18.3266 +25,Tetra,allKp,DMol3,Ta,PBE,18.3266049805668,8.9424150365643e-06,57.0,1.0,2.717670187770119e-05,-2.717670187770119e-05,v0,bcc,18.3266 +26,Tetra,allKp,DMol3,Ta,PBE,18.3266049805668,8.9424150365643e-06,59.0,1.0,2.717670187770119e-05,-2.717670187770119e-05,v0,bcc,18.3266 +0,Tetra,allKp,DMol3,Ta,PBE,3.58160706812748,0.000402437860708608,7.0,1.0,3.828726302581638,3.828726302581638,dB,bcc,3.7187370000000004 +1,Tetra,allKp,DMol3,Ta,PBE,3.58160706812748,0.000402437860708608,9.0,1.0,5.50646858731462,-5.50646858731462,dB,bcc,3.3843870000000003 +2,Tetra,allKp,DMol3,Ta,PBE,3.58160706812748,0.000402437860708608,11.0,1.0,1.0126478822938558,-1.0126478822938558,dB,bcc,3.5453379999999997 +3,Tetra,allKp,DMol3,Ta,PBE,3.58160706812748,0.000402437860708608,13.0,1.0,1.542773036696312,-1.542773036696312,dB,bcc,3.526351 +4,Tetra,allKp,DMol3,Ta,PBE,3.58160706812748,0.000402437860708608,15.0,1.0,0.5409842984995621,0.5409842984995621,dB,bcc,3.6009830000000003 +5,Tetra,allKp,DMol3,Ta,PBE,3.58160706812748,0.000402437860708608,17.0,1.0,0.10422885750646553,-0.10422885750646553,dB,bcc,3.577874 +6,Tetra,allKp,DMol3,Ta,PBE,3.58160706812748,0.000402437860708608,19.0,1.0,0.13072534307700628,-0.13072534307700628,dB,bcc,3.576925 +7,Tetra,allKp,DMol3,Ta,PBE,3.58160706812748,0.000402437860708608,21.0,1.0,0.29285546049594624,0.29285546049594624,dB,bcc,3.5920959999999997 +8,Tetra,allKp,DMol3,Ta,PBE,3.58160706812748,0.000402437860708608,23.0,1.0,0.03948138644419822,-0.03948138644419822,dB,bcc,3.580193 +9,Tetra,allKp,DMol3,Ta,PBE,3.58160706812748,0.000402437860708608,25.0,1.0,0.004552931809045359,-0.004552931809045359,dB,bcc,3.5814440000000003 +10,Tetra,allKp,DMol3,Ta,PBE,3.58160706812748,0.000402437860708608,27.0,1.0,0.09451254878302608,-0.09451254878302608,dB,bcc,3.5782220000000002 +11,Tetra,allKp,DMol3,Ta,PBE,3.58160706812748,0.000402437860708608,29.0,1.0,0.11972089039799508,0.11972089039799508,dB,bcc,3.585895 +12,Tetra,allKp,DMol3,Ta,PBE,3.58160706812748,0.000402437860708608,31.0,1.0,0.03342265370572435,-0.03342265370572435,dB,bcc,3.5804099999999996 +13,Tetra,allKp,DMol3,Ta,PBE,3.58160706812748,0.000402437860708608,33.0,1.0,0.020994259231035185,0.020994259231035185,dB,bcc,3.582359 +14,Tetra,allKp,DMol3,Ta,PBE,3.58160706812748,0.000402437860708608,35.0,1.0,0.022059039767670777,-0.022059039767670777,dB,bcc,3.5808169999999997 +15,Tetra,allKp,DMol3,Ta,PBE,3.58160706812748,0.000402437860708608,37.0,1.0,0.02189151720346243,-0.02189151720346243,dB,bcc,3.5808230000000005 +16,Tetra,allKp,DMol3,Ta,PBE,3.58160706812748,0.000402437860708608,39.0,1.0,0.023227893420335162,0.023227893420335162,dB,bcc,3.582439 +17,Tetra,allKp,DMol3,Ta,PBE,3.58160706812748,0.000402437860708608,41.0,1.0,0.004413329672219535,-0.004413329672219535,dB,bcc,3.5814489999999997 +18,Tetra,allKp,DMol3,Ta,PBE,3.58160706812748,0.000402437860708608,43.0,1.0,0.029876759430214506,-0.029876759430214506,dB,bcc,3.580537 +19,Tetra,allKp,DMol3,Ta,PBE,3.58160706812748,0.000402437860708608,45.0,1.0,0.0005603106956755206,-0.0005603106956755206,dB,bcc,3.5815870000000003 +20,Tetra,allKp,DMol3,Ta,PBE,3.58160706812748,0.000402437860708608,47.0,1.0,0.009997415145463285,-0.009997415145463285,dB,bcc,3.5812489999999997 +21,Tetra,allKp,DMol3,Ta,PBE,3.58160706812748,0.000402437860708608,49.0,1.0,0.003994523261729664,-0.003994523261729664,dB,bcc,3.581464 +22,Tetra,allKp,DMol3,Ta,PBE,3.58160706812748,0.000402437860708608,51.0,1.0,0.0023713341777659787,0.0023713341777659787,dB,bcc,3.581692 +23,Tetra,allKp,DMol3,Ta,PBE,3.58160706812748,0.000402437860708608,53.0,1.0,0.018233941218496887,-0.018233941218496887,dB,bcc,3.580954 +24,Tetra,allKp,DMol3,Ta,PBE,3.58160706812748,0.000402437860708608,55.0,1.0,0.014743887797727291,-0.014743887797727291,dB,bcc,3.581079 +25,Tetra,allKp,DMol3,Ta,PBE,3.58160706812748,0.000402437860708608,57.0,1.0,0.03900293488226085,0.03900293488226085,dB,bcc,3.5830040000000003 +26,Tetra,allKp,DMol3,Ta,PBE,3.58160706812748,0.000402437860708608,59.0,1.0,0.019015713184748782,-0.019015713184748782,dB,bcc,3.5809260000000003 +0,Tetra,allKp,DMol3,Ta,PBE,183.32357647737598,0.00326361595808707,7.0,1.0,3.9495304512944194,-3.9495304512944194,B,fcc,176.083156 +1,Tetra,allKp,DMol3,Ta,PBE,183.32357647737598,0.00326361595808707,9.0,1.0,0.8584910641966661,0.8584910641966661,B,fcc,184.897393 +2,Tetra,allKp,DMol3,Ta,PBE,183.32357647737598,0.00326361595808707,11.0,1.0,0.1417572591423038,-0.1417572591423038,B,fcc,183.063702 +3,Tetra,allKp,DMol3,Ta,PBE,183.32357647737598,0.00326361595808707,13.0,1.0,0.3288946729939025,-0.3288946729939025,B,fcc,182.72063500000002 +4,Tetra,allKp,DMol3,Ta,PBE,183.32357647737598,0.00326361595808707,15.0,1.0,0.02435282915260591,-0.02435282915260591,B,fcc,183.278932 +5,Tetra,allKp,DMol3,Ta,PBE,183.32357647737598,0.00326361595808707,17.0,1.0,0.07841897923791218,-0.07841897923791218,B,fcc,183.179816 +6,Tetra,allKp,DMol3,Ta,PBE,183.32357647737598,0.00326361595808707,19.0,1.0,0.050660435721687866,0.050660435721687866,B,fcc,183.416449 +7,Tetra,allKp,DMol3,Ta,PBE,183.32357647737598,0.00326361595808707,21.0,1.0,0.01227418633672539,-0.01227418633672539,B,fcc,183.301075 +8,Tetra,allKp,DMol3,Ta,PBE,183.32357647737598,0.00326361595808707,23.0,1.0,0.05278345779816796,0.05278345779816796,B,fcc,183.42034099999998 +9,Tetra,allKp,DMol3,Ta,PBE,183.32357647737598,0.00326361595808707,25.0,1.0,0.009856057645813132,-0.009856057645813132,B,fcc,183.305508 +10,Tetra,allKp,DMol3,Ta,PBE,183.32357647737598,0.00326361595808707,27.0,1.0,0.02541215825653331,-0.02541215825653331,B,fcc,183.27698999999998 +11,Tetra,allKp,DMol3,Ta,PBE,183.32357647737598,0.00326361595808707,29.0,1.0,0.05217194602777993,-0.05217194602777993,B,fcc,183.227933 +12,Tetra,allKp,DMol3,Ta,PBE,183.32357647737598,0.00326361595808707,31.0,1.0,0.01660589609311439,0.01660589609311439,B,fcc,183.354019 +13,Tetra,allKp,DMol3,Ta,PBE,183.32357647737598,0.00326361595808707,33.0,1.0,0.0014141785109310645,0.0014141785109310645,B,fcc,183.326169 +14,Tetra,allKp,DMol3,Ta,PBE,183.32357647737598,0.00326361595808707,35.0,1.0,0.0011757775063149585,-0.0011757775063149585,B,fcc,183.321421 +15,Tetra,allKp,DMol3,Ta,PBE,183.32357647737598,0.00326361595808707,37.0,1.0,0.009407124663045104,-0.009407124663045104,B,fcc,183.306331 +16,Tetra,allKp,DMol3,Ta,PBE,183.32357647737598,0.00326361595808707,39.0,1.0,0.004177598305233707,0.004177598305233707,B,fcc,183.33123500000002 +17,Tetra,allKp,DMol3,Ta,PBE,183.32357647737598,0.00326361595808707,41.0,1.0,0.0140917376108309,-0.0140917376108309,B,fcc,183.297743 +18,Tetra,allKp,DMol3,Ta,PBE,183.32357647737598,0.00326361595808707,43.0,1.0,0.003228977685100572,-0.003228977685100572,B,fcc,183.317657 +19,Tetra,allKp,DMol3,Ta,PBE,183.32357647737598,0.00326361595808707,45.0,1.0,0.003553565094686206,0.003553565094686206,B,fcc,183.33009099999998 +20,Tetra,allKp,DMol3,Ta,PBE,183.32357647737598,0.00326361595808707,47.0,1.0,0.0010546801525136947,-0.0010546801525136947,B,fcc,183.321643 +21,Tetra,allKp,DMol3,Ta,PBE,183.32357647737598,0.00326361595808707,49.0,1.0,0.006388964038900382,-0.006388964038900382,B,fcc,183.31186399999999 +22,Tetra,allKp,DMol3,Ta,PBE,183.32357647737598,0.00326361595808707,51.0,1.0,0.0068968339299107645,0.0068968339299107645,B,fcc,183.33622 +23,Tetra,allKp,DMol3,Ta,PBE,183.32357647737598,0.00326361595808707,53.0,1.0,0.0016236195219189126,-0.0016236195219189126,B,fcc,183.3206 +24,Tetra,allKp,DMol3,Ta,PBE,183.32357647737598,0.00326361595808707,55.0,1.0,0.0011588675154656234,-0.0011588675154656234,B,fcc,183.321452 +25,Tetra,allKp,DMol3,Ta,PBE,183.32357647737598,0.00326361595808707,57.0,1.0,0.0014414526897228149,0.0014414526897228149,B,fcc,183.32621899999998 +26,Tetra,allKp,DMol3,Ta,PBE,183.32357647737598,0.00326361595808707,59.0,1.0,0.0027309511805228967,-0.0027309511805228967,B,fcc,183.31857 +0,Tetra,allKp,DMol3,Ta,PBE,-9.287548541237552,1.8961741068469002e-06,7.0,1.0,0.0545627429568827,-0.0545627429568827,E0,fcc,-9.282481 +1,Tetra,allKp,DMol3,Ta,PBE,-9.287548541237552,1.8961741068469002e-06,9.0,1.0,0.0812319712672265,0.0812319712672265,E0,fcc,-9.295093 +2,Tetra,allKp,DMol3,Ta,PBE,-9.287548541237552,1.8961741068469002e-06,11.0,1.0,0.006918308256465697,-0.006918308256465697,E0,fcc,-9.286906 +3,Tetra,allKp,DMol3,Ta,PBE,-9.287548541237552,1.8961741068469002e-06,13.0,1.0,0.0040426035006053285,0.0040426035006053285,E0,fcc,-9.287924 +4,Tetra,allKp,DMol3,Ta,PBE,-9.287548541237552,1.8961741068469002e-06,15.0,1.0,0.0004472788203027334,-0.0004472788203027334,E0,fcc,-9.287507000000002 +5,Tetra,allKp,DMol3,Ta,PBE,-9.287548541237552,1.8961741068469002e-06,17.0,1.0,0.0005432947372960284,0.0005432947372960284,E0,fcc,-9.287599 +6,Tetra,allKp,DMol3,Ta,PBE,-9.287548541237552,1.8961741068469002e-06,19.0,1.0,0.0010924170355288774,0.0010924170355288774,E0,fcc,-9.28765 +7,Tetra,allKp,DMol3,Ta,PBE,-9.287548541237552,1.8961741068469002e-06,21.0,1.0,0.00010273149592471324,-0.00010273149592471324,E0,fcc,-9.287539 +8,Tetra,allKp,DMol3,Ta,PBE,-9.287548541237552,1.8961741068469002e-06,23.0,1.0,0.0013292933210590876,0.0013292933210590876,E0,fcc,-9.287672 +9,Tetra,allKp,DMol3,Ta,PBE,-9.287548541237552,1.8961741068469002e-06,25.0,1.0,0.00019963543091260604,-0.00019963543091260604,E0,fcc,-9.28753 +10,Tetra,allKp,DMol3,Ta,PBE,-9.287548541237552,1.8961741068469002e-06,27.0,1.0,3.812887261220218e-05,-3.812887261220218e-05,E0,fcc,-9.287545 +11,Tetra,allKp,DMol3,Ta,PBE,-9.287548541237552,1.8961741068469002e-06,29.0,1.0,0.0006518537941766883,-0.0006518537941766883,E0,fcc,-9.287488 +12,Tetra,allKp,DMol3,Ta,PBE,-9.287548541237552,1.8961741068469002e-06,31.0,1.0,0.00012337768568820167,0.00012337768568820167,E0,fcc,-9.287560000000001 +13,Tetra,allKp,DMol3,Ta,PBE,-9.287548541237552,1.8961741068469002e-06,33.0,1.0,5.96630803894146e-05,-5.96630803894146e-05,E0,fcc,-9.287543 +14,Tetra,allKp,DMol3,Ta,PBE,-9.287548541237552,1.8961741068469002e-06,35.0,1.0,5.8775062375690624e-05,5.8775062375690624e-05,E0,fcc,-9.287554 +15,Tetra,allKp,DMol3,Ta,PBE,-9.287548541237552,1.8961741068469002e-06,37.0,1.0,0.00011349859982288254,-0.00011349859982288254,E0,fcc,-9.287538 +16,Tetra,allKp,DMol3,Ta,PBE,-9.287548541237552,1.8961741068469002e-06,39.0,1.0,0.00014491189346541408,0.00014491189346541408,E0,fcc,-9.287562 +17,Tetra,allKp,DMol3,Ta,PBE,-9.287548541237552,1.8961741068469002e-06,41.0,1.0,0.00016733411925635048,-0.00016733411925635048,E0,fcc,-9.287533 +18,Tetra,allKp,DMol3,Ta,PBE,-9.287548541237552,1.8961741068469002e-06,43.0,1.0,7.043018426845771e-05,-7.043018426845771e-05,E0,fcc,-9.287542 +19,Tetra,allKp,DMol3,Ta,PBE,-9.287548541237552,1.8961741068469002e-06,45.0,1.0,5.96630803894146e-05,-5.96630803894146e-05,E0,fcc,-9.287543 +20,Tetra,allKp,DMol3,Ta,PBE,-9.287548541237552,1.8961741068469002e-06,47.0,1.0,5.827560955946656e-06,-5.827560955946656e-06,E0,fcc,-9.287548 +21,Tetra,allKp,DMol3,Ta,PBE,-9.287548541237552,1.8961741068469002e-06,49.0,1.0,5.96630803894146e-05,-5.96630803894146e-05,E0,fcc,-9.287543 +22,Tetra,allKp,DMol3,Ta,PBE,-9.287548541237552,1.8961741068469002e-06,51.0,1.0,6.954216625473371e-05,6.954216625473371e-05,E0,fcc,-9.287555000000001 +23,Tetra,allKp,DMol3,Ta,PBE,-9.287548541237552,1.8961741068469002e-06,53.0,1.0,3.812887261220218e-05,-3.812887261220218e-05,E0,fcc,-9.287545 +24,Tetra,allKp,DMol3,Ta,PBE,-9.287548541237552,1.8961741068469002e-06,55.0,1.0,4.939542942222666e-06,4.939542942222666e-06,E0,fcc,-9.287549 +25,Tetra,allKp,DMol3,Ta,PBE,-9.287548541237552,1.8961741068469002e-06,57.0,1.0,5.827560955946656e-06,-5.827560955946656e-06,E0,fcc,-9.287548 +26,Tetra,allKp,DMol3,Ta,PBE,-9.287548541237552,1.8961741068469002e-06,59.0,1.0,1.6594664834989762e-05,-1.6594664834989762e-05,E0,fcc,-9.287547 +0,Tetra,allKp,DMol3,Ta,PBE,19.121478447277397,3.05277826343783e-05,7.0,1.0,0.21535179610161956,-0.21535179610161956,v0,fcc,19.0803 +1,Tetra,allKp,DMol3,Ta,PBE,19.121478447277397,3.05277826343783e-05,9.0,1.0,0.2273801547159569,-0.2273801547159569,v0,fcc,19.078 +2,Tetra,allKp,DMol3,Ta,PBE,19.121478447277397,3.05277826343783e-05,11.0,1.0,0.10575308168957144,0.10575308168957144,v0,fcc,19.1417 +3,Tetra,allKp,DMol3,Ta,PBE,19.121478447277397,3.05277826343783e-05,13.0,1.0,0.02498994672703193,-0.02498994672703193,v0,fcc,19.1167 +4,Tetra,allKp,DMol3,Ta,PBE,19.121478447277397,3.05277826343783e-05,15.0,1.0,0.03515184634459893,0.03515184634459893,v0,fcc,19.1282 +5,Tetra,allKp,DMol3,Ta,PBE,19.121478447277397,3.05277826343783e-05,17.0,1.0,0.03440344477304313,-0.03440344477304313,v0,fcc,19.1149 +6,Tetra,allKp,DMol3,Ta,PBE,19.121478447277397,3.05277826343783e-05,19.0,1.0,0.0025021458393901233,-0.0025021458393901233,v0,fcc,19.121 +7,Tetra,allKp,DMol3,Ta,PBE,19.121478447277397,3.05277826343783e-05,21.0,1.0,0.001979173725724899,-0.001979173725724899,v0,fcc,19.1211 +8,Tetra,allKp,DMol3,Ta,PBE,19.121478447277397,3.05277826343783e-05,23.0,1.0,0.0006356868426198031,0.0006356868426198031,v0,fcc,19.1216 +9,Tetra,allKp,DMol3,Ta,PBE,19.121478447277397,3.05277826343783e-05,25.0,1.0,0.0061629506350466936,-0.0061629506350466936,v0,fcc,19.1203 +10,Tetra,allKp,DMol3,Ta,PBE,19.121478447277397,3.05277826343783e-05,27.0,1.0,0.001681631069950252,0.001681631069950252,v0,fcc,19.1218 +11,Tetra,allKp,DMol3,Ta,PBE,19.121478447277397,3.05277826343783e-05,29.0,1.0,0.00377351952461115,0.00377351952461115,v0,fcc,19.1222 +12,Tetra,allKp,DMol3,Ta,PBE,19.121478447277397,3.05277826343783e-05,31.0,1.0,0.0009332294983758699,-0.0009332294983758699,v0,fcc,19.1213 +13,Tetra,allKp,DMol3,Ta,PBE,19.121478447277397,3.05277826343783e-05,33.0,1.0,0.0009332294983758699,-0.0009332294983758699,v0,fcc,19.1213 +14,Tetra,allKp,DMol3,Ta,PBE,19.121478447277397,3.05277826343783e-05,35.0,1.0,0.001681631069950252,0.001681631069950252,v0,fcc,19.1218 +15,Tetra,allKp,DMol3,Ta,PBE,19.121478447277397,3.05277826343783e-05,37.0,1.0,0.0006356868426198031,0.0006356868426198031,v0,fcc,19.1216 +16,Tetra,allKp,DMol3,Ta,PBE,19.121478447277397,3.05277826343783e-05,39.0,1.0,0.0004102573847106457,-0.0004102573847106457,v0,fcc,19.1214 +17,Tetra,allKp,DMol3,Ta,PBE,19.121478447277397,3.05277826343783e-05,41.0,1.0,0.0009332294983758699,-0.0009332294983758699,v0,fcc,19.1213 +18,Tetra,allKp,DMol3,Ta,PBE,19.121478447277397,3.05277826343783e-05,43.0,1.0,0.0011586589562850276,0.0011586589562850276,v0,fcc,19.1217 +19,Tetra,allKp,DMol3,Ta,PBE,19.121478447277397,3.05277826343783e-05,45.0,1.0,0.0006356868426198031,0.0006356868426198031,v0,fcc,19.1216 +20,Tetra,allKp,DMol3,Ta,PBE,19.121478447277397,3.05277826343783e-05,47.0,1.0,0.0006356868426198031,0.0006356868426198031,v0,fcc,19.1216 +21,Tetra,allKp,DMol3,Ta,PBE,19.121478447277397,3.05277826343783e-05,49.0,1.0,0.00011271472895457871,0.00011271472895457871,v0,fcc,19.1215 +22,Tetra,allKp,DMol3,Ta,PBE,19.121478447277397,3.05277826343783e-05,51.0,1.0,0.00011271472895457871,0.00011271472895457871,v0,fcc,19.1215 +23,Tetra,allKp,DMol3,Ta,PBE,19.121478447277397,3.05277826343783e-05,53.0,1.0,0.0004102573847106457,-0.0004102573847106457,v0,fcc,19.1214 +24,Tetra,allKp,DMol3,Ta,PBE,19.121478447277397,3.05277826343783e-05,55.0,1.0,0.00011271472895457871,0.00011271472895457871,v0,fcc,19.1215 +25,Tetra,allKp,DMol3,Ta,PBE,19.121478447277397,3.05277826343783e-05,57.0,1.0,0.00011271472895457871,0.00011271472895457871,v0,fcc,19.1215 +26,Tetra,allKp,DMol3,Ta,PBE,19.121478447277397,3.05277826343783e-05,59.0,1.0,0.00011271472895457871,0.00011271472895457871,v0,fcc,19.1215 +0,Tetra,allKp,DMol3,Ta,PBE,3.90546286010692,0.000550311778232158,7.0,1.0,1.2523703811532512,-1.2523703811532512,dB,fcc,3.8565519999999998 +1,Tetra,allKp,DMol3,Ta,PBE,3.90546286010692,0.000550311778232158,9.0,1.0,7.03276793894696,7.03276793894696,dB,fcc,4.180125 +2,Tetra,allKp,DMol3,Ta,PBE,3.90546286010692,0.000550311778232158,11.0,1.0,4.518385308677316,-4.518385308677316,dB,fcc,3.728999 +3,Tetra,allKp,DMol3,Ta,PBE,3.90546286010692,0.000550311778232158,13.0,1.0,2.017759813103499,-2.017759813103499,dB,fcc,3.82666 +4,Tetra,allKp,DMol3,Ta,PBE,3.90546286010692,0.000550311778232158,15.0,1.0,0.22511698156769075,-0.22511698156769075,dB,fcc,3.896671 +5,Tetra,allKp,DMol3,Ta,PBE,3.90546286010692,0.000550311778232158,17.0,1.0,1.2371936854562102,1.2371936854562102,dB,fcc,3.9537809999999998 +6,Tetra,allKp,DMol3,Ta,PBE,3.90546286010692,0.000550311778232158,19.0,1.0,0.3272887324994396,0.3272887324994396,dB,fcc,3.9182449999999998 +7,Tetra,allKp,DMol3,Ta,PBE,3.90546286010692,0.000550311778232158,21.0,1.0,0.06975203684321757,0.06975203684321757,dB,fcc,3.9081870000000003 +8,Tetra,allKp,DMol3,Ta,PBE,3.90546286010692,0.000550311778232158,23.0,1.0,0.1486087645642288,-0.1486087645642288,dB,fcc,3.8996589999999998 +9,Tetra,allKp,DMol3,Ta,PBE,3.90546286010692,0.000550311778232158,25.0,1.0,0.27013801618359873,0.27013801618359873,dB,fcc,3.9160129999999995 +10,Tetra,allKp,DMol3,Ta,PBE,3.90546286010692,0.000550311778232158,27.0,1.0,0.12131366438830228,-0.12131366438830228,dB,fcc,3.900725 +11,Tetra,allKp,DMol3,Ta,PBE,3.90546286010692,0.000550311778232158,29.0,1.0,0.41049833735919616,-0.41049833735919616,dB,fcc,3.8894309999999996 +12,Tetra,allKp,DMol3,Ta,PBE,3.90546286010692,0.000550311778232158,31.0,1.0,0.0310882457872622,0.0310882457872622,dB,fcc,3.9066769999999997 +13,Tetra,allKp,DMol3,Ta,PBE,3.90546286010692,0.000550311778232158,33.0,1.0,0.037259089260430915,0.037259089260430915,dB,fcc,3.906918 +14,Tetra,allKp,DMol3,Ta,PBE,3.90546286010692,0.000550311778232158,35.0,1.0,0.24490976996919075,-0.24490976996919075,dB,fcc,3.8958980000000003 +15,Tetra,allKp,DMol3,Ta,PBE,3.90546286010692,0.000550311778232158,37.0,1.0,0.025729603453261456,-0.025729603453261456,dB,fcc,3.904458 +16,Tetra,allKp,DMol3,Ta,PBE,3.90546286010692,0.000550311778232158,39.0,1.0,0.011730745099641223,0.011730745099641223,dB,fcc,3.9059209999999998 +17,Tetra,allKp,DMol3,Ta,PBE,3.90546286010692,0.000550311778232158,41.0,1.0,0.05395365334552497,0.05395365334552497,dB,fcc,3.9075699999999998 +18,Tetra,allKp,DMol3,Ta,PBE,3.90546286010692,0.000550311778232158,43.0,1.0,0.11870193810505054,-0.11870193810505054,dB,fcc,3.9008269999999996 +19,Tetra,allKp,DMol3,Ta,PBE,3.90546286010692,0.000550311778232158,45.0,1.0,0.06116714439461712,-0.06116714439461712,dB,fcc,3.9030739999999997 +20,Tetra,allKp,DMol3,Ta,PBE,3.90546286010692,0.000550311778232158,47.0,1.0,0.05568764023172628,-0.05568764023172628,dB,fcc,3.903288 +21,Tetra,allKp,DMol3,Ta,PBE,3.90546286010692,0.000550311778232158,49.0,1.0,0.0030762011414145127,0.0030762011414145127,dB,fcc,3.905583 +22,Tetra,allKp,DMol3,Ta,PBE,3.90546286010692,0.000550311778232158,51.0,1.0,0.043141112008265294,-0.043141112008265294,dB,fcc,3.903778 +23,Tetra,allKp,DMol3,Ta,PBE,3.90546286010692,0.000550311778232158,53.0,1.0,0.018055219530646927,0.018055219530646927,dB,fcc,3.906168 +24,Tetra,allKp,DMol3,Ta,PBE,3.90546286010692,0.000550311778232158,55.0,1.0,0.0149242260853054,-0.0149242260853054,dB,fcc,3.9048800000000004 +25,Tetra,allKp,DMol3,Ta,PBE,3.90546286010692,0.000550311778232158,57.0,1.0,0.033641597781935095,-0.033641597781935095,dB,fcc,3.904149 +26,Tetra,allKp,DMol3,Ta,PBE,3.90546286010692,0.000550311778232158,59.0,1.0,0.0038884022805824735,-0.0038884022805824735,dB,fcc,3.905311 +0,Tetra,allKp,DMol3,Tc,PBE,287.583284419327,0.0036446325304026897,7.0,1.0,0.128838009977218,0.128838009977218,B,hcp,287.953801 +1,Tetra,allKp,DMol3,Tc,PBE,287.583284419327,0.0036446325304026897,9.0,1.0,0.5774339154238419,-0.5774339154238419,B,hcp,285.922681 +2,Tetra,allKp,DMol3,Tc,PBE,287.583284419327,0.0036446325304026897,11.0,1.0,0.06111287715552818,-0.06111287715552818,B,hcp,287.407534 +3,Tetra,allKp,DMol3,Tc,PBE,287.583284419327,0.0036446325304026897,13.0,1.0,0.15064525796336467,0.15064525796336467,B,hcp,288.01651499999997 +4,Tetra,allKp,DMol3,Tc,PBE,287.583284419327,0.0036446325304026897,15.0,1.0,0.04529832795743116,-0.04529832795743116,B,hcp,287.453014 +5,Tetra,allKp,DMol3,Tc,PBE,287.583284419327,0.0036446325304026897,17.0,1.0,0.009412375751137158,-0.009412375751137158,B,hcp,287.556216 +6,Tetra,allKp,DMol3,Tc,PBE,287.583284419327,0.0036446325304026897,19.0,1.0,0.01686760738717423,-0.01686760738717423,B,hcp,287.53477599999997 +7,Tetra,allKp,DMol3,Tc,PBE,287.583284419327,0.0036446325304026897,21.0,1.0,0.021148106521492592,-0.021148106521492592,B,hcp,287.522466 +8,Tetra,allKp,DMol3,Tc,PBE,287.583284419327,0.0036446325304026897,23.0,1.0,0.034109277551039256,0.034109277551039256,B,hcp,287.681377 +9,Tetra,allKp,DMol3,Tc,PBE,287.583284419327,0.0036446325304026897,25.0,1.0,0.015180096233746934,-0.015180096233746934,B,hcp,287.539629 +10,Tetra,allKp,DMol3,Tc,PBE,287.583284419327,0.0036446325304026897,27.0,1.0,0.010817881640700404,-0.010817881640700404,B,hcp,287.5521740000001 +11,Tetra,allKp,DMol3,Tc,PBE,287.583284419327,0.0036446325304026897,29.0,1.0,0.009366184382864507,0.009366184382864507,B,hcp,287.61022 +12,Tetra,allKp,DMol3,Tc,PBE,287.583284419327,0.0036446325304026897,31.0,1.0,0.006170588359749882,0.006170588359749882,B,hcp,287.60103 +13,Tetra,allKp,DMol3,Tc,PBE,287.583284419327,0.0036446325304026897,33.0,1.0,0.014453754068805676,0.014453754068805676,B,hcp,287.624851 +14,Tetra,allKp,DMol3,Tc,PBE,287.583284419327,0.0036446325304026897,35.0,1.0,0.012878502101332272,-0.012878502101332272,B,hcp,287.546248 +15,Tetra,allKp,DMol3,Tc,PBE,287.583284419327,0.0036446325304026897,37.0,1.0,0.00013477162758611616,0.00013477162758611616,B,hcp,287.5836720000001 +16,Tetra,allKp,DMol3,Tc,PBE,287.583284419327,0.0036446325304026897,39.0,1.0,0.007490206086380881,0.007490206086380881,B,hcp,287.604825 +17,Tetra,allKp,DMol3,Tc,PBE,287.583284419327,0.0036446325304026897,41.0,1.0,0.010407217995145272,-0.010407217995145272,B,hcp,287.5533549999999 +18,Tetra,allKp,DMol3,Tc,PBE,287.583284419327,0.0036446325304026897,43.0,1.0,0.0009658352287826012,0.0009658352287826012,B,hcp,287.586062 +19,Tetra,allKp,DMol3,Tc,PBE,287.583284419327,0.0036446325304026897,45.0,1.0,0.0006852208663594389,0.0006852208663594389,B,hcp,287.58525499999996 +20,Tetra,allKp,DMol3,Tc,PBE,287.583284419327,0.0036446325304026897,47.0,1.0,0.004133557119257881,-0.004133557119257881,B,hcp,287.5713970000001 +21,Tetra,allKp,DMol3,Tc,PBE,287.583284419327,0.0036446325304026897,49.0,1.0,0.006795450824770717,0.006795450824770717,B,hcp,287.602827 +22,Tetra,allKp,DMol3,Tc,PBE,287.583284419327,0.0036446325304026897,51.0,1.0,0.0028925253231575285,-0.0028925253231575285,B,hcp,287.574966 +23,Tetra,allKp,DMol3,Tc,PBE,287.583284419327,0.0036446325304026897,53.0,1.0,0.0015002329970949528,-0.0015002329970949528,B,hcp,287.57897 +24,Tetra,allKp,DMol3,Tc,PBE,287.583284419327,0.0036446325304026897,55.0,1.0,0.00033714778483391204,0.00033714778483391204,B,hcp,287.584254 +25,Tetra,allKp,DMol3,Tc,PBE,287.583284419327,0.0036446325304026897,57.0,1.0,0.0004282518281546674,0.0004282518281546674,B,hcp,287.584516 +26,Tetra,allKp,DMol3,Tc,PBE,287.583284419327,0.0036446325304026897,59.0,1.0,0.00018896067903022425,-0.00018896067903022425,B,hcp,287.582741 +0,Tetra,allKp,DMol3,Tc,PBE,-6.535924550348718,4.75049381373413e-06,7.0,1.0,0.17357069476385728,0.17357069476385728,E0,hcp,-6.547269 +1,Tetra,allKp,DMol3,Tc,PBE,-6.535924550348718,4.75049381373413e-06,9.0,1.0,0.16586100811307822,-0.16586100811307822,E0,hcp,-6.525084 +2,Tetra,allKp,DMol3,Tc,PBE,-6.535924550348718,4.75049381373413e-06,11.0,1.0,0.03420250087132547,0.03420250087132547,E0,hcp,-6.5381599999999995 +3,Tetra,allKp,DMol3,Tc,PBE,-6.535924550348718,4.75049381373413e-06,13.0,1.0,0.004521936360209649,-0.004521936360209649,E0,hcp,-6.535629 +4,Tetra,allKp,DMol3,Tc,PBE,-6.535924550348718,4.75049381373413e-06,15.0,1.0,0.01100915934960502,-0.01100915934960502,E0,hcp,-6.535205 +5,Tetra,allKp,DMol3,Tc,PBE,-6.535924550348718,4.75049381373413e-06,17.0,1.0,0.001982127359668519,-0.001982127359668519,E0,hcp,-6.535794999999999 +6,Tetra,allKp,DMol3,Tc,PBE,-6.535924550348718,4.75049381373413e-06,19.0,1.0,0.0035105921054326555,0.0035105921054326555,E0,hcp,-6.536154 +7,Tetra,allKp,DMol3,Tc,PBE,-6.535924550348718,4.75049381373413e-06,21.0,1.0,0.00770434763802445,-0.00770434763802445,E0,hcp,-6.5354209999999995 +8,Tetra,allKp,DMol3,Tc,PBE,-6.535924550348718,4.75049381373413e-06,23.0,1.0,0.002516088581111284,0.002516088581111284,E0,hcp,-6.536089 +9,Tetra,allKp,DMol3,Tc,PBE,-6.535924550348718,4.75049381373413e-06,25.0,1.0,0.001798526708999486,-0.001798526708999486,E0,hcp,-6.535807 +10,Tetra,allKp,DMol3,Tc,PBE,-6.535924550348718,4.75049381373413e-06,27.0,1.0,0.0013548251366172679,-0.0013548251366172679,E0,hcp,-6.535836 +11,Tetra,allKp,DMol3,Tc,PBE,-6.535924550348718,4.75049381373413e-06,29.0,1.0,0.000192021015849282,-0.000192021015849282,E0,hcp,-6.5359120000000015 +12,Tetra,allKp,DMol3,Tc,PBE,-6.535924550348718,4.75049381373413e-06,31.0,1.0,6.87968898781402e-06,6.87968898781402e-06,E0,hcp,-6.535925 +13,Tetra,allKp,DMol3,Tc,PBE,-6.535924550348718,4.75049381373413e-06,33.0,1.0,0.0005117814782597097,0.0005117814782597097,E0,hcp,-6.535958 +14,Tetra,allKp,DMol3,Tc,PBE,-6.535924550348718,4.75049381373413e-06,35.0,1.0,0.0003909217207407348,-0.0003909217207407348,E0,hcp,-6.535899 +15,Tetra,allKp,DMol3,Tc,PBE,-6.535924550348718,4.75049381373413e-06,37.0,1.0,0.00048272204606166223,-0.00048272204606166223,E0,hcp,-6.535893 +16,Tetra,allKp,DMol3,Tc,PBE,-6.535924550348718,4.75049381373413e-06,39.0,1.0,0.00022108044807450785,0.00022108044807450785,E0,hcp,-6.535939 +17,Tetra,allKp,DMol3,Tc,PBE,-6.535924550348718,4.75049381373413e-06,41.0,1.0,0.0005133221544929119,-0.0005133221544929119,E0,hcp,-6.535891 +18,Tetra,allKp,DMol3,Tc,PBE,-6.535924550348718,4.75049381373413e-06,43.0,1.0,0.00020732107008529066,-0.00020732107008529066,E0,hcp,-6.5359110000000005 +19,Tetra,allKp,DMol3,Tc,PBE,-6.535924550348718,4.75049381373413e-06,45.0,1.0,0.00025168055651934667,0.00025168055651934667,E0,hcp,-6.535941 +20,Tetra,allKp,DMol3,Tc,PBE,-6.535924550348718,4.75049381373413e-06,47.0,1.0,0.00037562166651831534,-0.00037562166651831534,E0,hcp,-6.5359 +21,Tetra,allKp,DMol3,Tc,PBE,-6.535924550348718,4.75049381373413e-06,49.0,1.0,0.0001292801227535804,0.0001292801227535804,E0,hcp,-6.535933 +22,Tetra,allKp,DMol3,Tc,PBE,-6.535924550348718,4.75049381373413e-06,51.0,1.0,3.74797974326529e-05,3.74797974326529e-05,E0,hcp,-6.535927 +23,Tetra,allKp,DMol3,Tc,PBE,-6.535924550348718,4.75049381373413e-06,53.0,1.0,0.00023792117855730787,-0.00023792117855730787,E0,hcp,-6.5359089999999975 +24,Tetra,allKp,DMol3,Tc,PBE,-6.535924550348718,4.75049381373413e-06,55.0,1.0,3.74797974326529e-05,3.74797974326529e-05,E0,hcp,-6.535927 +25,Tetra,allKp,DMol3,Tc,PBE,-6.535924550348718,4.75049381373413e-06,57.0,1.0,0.00010022069055553288,-0.00010022069055553288,E0,hcp,-6.535918 +26,Tetra,allKp,DMol3,Tc,PBE,-6.535924550348718,4.75049381373413e-06,59.0,1.0,2.372041944343569e-05,-2.372041944343569e-05,E0,hcp,-6.535923 +0,Tetra,allKp,DMol3,Tc,PBE,14.723133547641401,2.92664108651383e-05,7.0,1.0,0.08195573530291304,0.08195573530291304,v0,hcp,14.7352 +1,Tetra,allKp,DMol3,Tc,PBE,14.723133547641401,2.92664108651383e-05,9.0,1.0,0.07448449966926489,0.07448449966926489,v0,hcp,14.7341 +2,Tetra,allKp,DMol3,Tc,PBE,14.723133547641401,2.92664108651383e-05,11.0,1.0,0.02807518948343949,-0.02807518948343949,v0,hcp,14.719 +3,Tetra,allKp,DMol3,Tc,PBE,14.723133547641401,2.92664108651383e-05,13.0,1.0,0.02761947614915111,0.02761947614915111,v0,hcp,14.7272 +4,Tetra,allKp,DMol3,Tc,PBE,14.723133547641401,2.92664108651383e-05,15.0,1.0,0.007019889061371972,-0.007019889061371972,v0,hcp,14.7221 +5,Tetra,allKp,DMol3,Tc,PBE,14.723133547641401,2.92664108651383e-05,17.0,1.0,0.006340685821939544,-0.006340685821939544,v0,hcp,14.7222 +6,Tetra,allKp,DMol3,Tc,PBE,14.723133547641401,2.92664108651383e-05,19.0,1.0,0.005884972487651161,0.005884972487651161,v0,hcp,14.724 +7,Tetra,allKp,DMol3,Tc,PBE,14.723133547641401,2.92664108651383e-05,21.0,1.0,0.0018097530511169046,0.0018097530511169046,v0,hcp,14.7234 +8,Tetra,allKp,DMol3,Tc,PBE,14.723133547641401,2.92664108651383e-05,23.0,1.0,0.0015862631459969865,-0.0015862631459969865,v0,hcp,14.7229 +9,Tetra,allKp,DMol3,Tc,PBE,14.723133547641401,2.92664108651383e-05,25.0,1.0,0.00248895629053727,0.00248895629053727,v0,hcp,14.7235 +10,Tetra,allKp,DMol3,Tc,PBE,14.723133547641401,2.92664108651383e-05,27.0,1.0,0.0009070599065766213,-0.0009070599065766213,v0,hcp,14.723 +11,Tetra,allKp,DMol3,Tc,PBE,14.723133547641401,2.92664108651383e-05,29.0,1.0,0.0031681595299576358,0.0031681595299576358,v0,hcp,14.7236 +12,Tetra,allKp,DMol3,Tc,PBE,14.723133547641401,2.92664108651383e-05,31.0,1.0,0.00022785666714419101,-0.00022785666714419101,v0,hcp,14.7231 +13,Tetra,allKp,DMol3,Tc,PBE,14.723133547641401,2.92664108651383e-05,33.0,1.0,0.0004513465722761743,0.0004513465722761743,v0,hcp,14.7232 +14,Tetra,allKp,DMol3,Tc,PBE,14.723133547641401,2.92664108651383e-05,35.0,1.0,0.0004513465722761743,0.0004513465722761743,v0,hcp,14.7232 +15,Tetra,allKp,DMol3,Tc,PBE,14.723133547641401,2.92664108651383e-05,37.0,1.0,0.0009070599065766213,-0.0009070599065766213,v0,hcp,14.723 +16,Tetra,allKp,DMol3,Tc,PBE,14.723133547641401,2.92664108651383e-05,39.0,1.0,0.0011305498116965394,0.0011305498116965394,v0,hcp,14.7233 +17,Tetra,allKp,DMol3,Tc,PBE,14.723133547641401,2.92664108651383e-05,41.0,1.0,0.0004513465722761743,0.0004513465722761743,v0,hcp,14.7232 +18,Tetra,allKp,DMol3,Tc,PBE,14.723133547641401,2.92664108651383e-05,43.0,1.0,0.0009070599065766213,-0.0009070599065766213,v0,hcp,14.723 +19,Tetra,allKp,DMol3,Tc,PBE,14.723133547641401,2.92664108651383e-05,45.0,1.0,0.0011305498116965394,0.0011305498116965394,v0,hcp,14.7233 +20,Tetra,allKp,DMol3,Tc,PBE,14.723133547641401,2.92664108651383e-05,47.0,1.0,0.0004513465722761743,0.0004513465722761743,v0,hcp,14.7232 +21,Tetra,allKp,DMol3,Tc,PBE,14.723133547641401,2.92664108651383e-05,49.0,1.0,0.00022785666714419101,-0.00022785666714419101,v0,hcp,14.7231 +22,Tetra,allKp,DMol3,Tc,PBE,14.723133547641401,2.92664108651383e-05,51.0,1.0,0.0004513465722761743,0.0004513465722761743,v0,hcp,14.7232 +23,Tetra,allKp,DMol3,Tc,PBE,14.723133547641401,2.92664108651383e-05,53.0,1.0,0.00022785666714419101,-0.00022785666714419101,v0,hcp,14.7231 +24,Tetra,allKp,DMol3,Tc,PBE,14.723133547641401,2.92664108651383e-05,55.0,1.0,0.0004513465722761743,0.0004513465722761743,v0,hcp,14.7232 +25,Tetra,allKp,DMol3,Tc,PBE,14.723133547641401,2.92664108651383e-05,57.0,1.0,0.0004513465722761743,0.0004513465722761743,v0,hcp,14.7232 +26,Tetra,allKp,DMol3,Tc,PBE,14.723133547641401,2.92664108651383e-05,59.0,1.0,0.00022785666714419101,-0.00022785666714419101,v0,hcp,14.7231 +0,Tetra,allKp,DMol3,Tc,PBE,4.50439630535428,0.000347561713758321,7.0,1.0,2.0070903896003816,-2.0070903896003816,dB,hcp,4.413989 +1,Tetra,allKp,DMol3,Tc,PBE,4.50439630535428,0.000347561713758321,9.0,1.0,1.2405725776805023,-1.2405725776805023,dB,hcp,4.4485160000000015 +2,Tetra,allKp,DMol3,Tc,PBE,4.50439630535428,0.000347561713758321,11.0,1.0,0.13520802659039116,-0.13520802659039116,dB,hcp,4.4983059999999995 +3,Tetra,allKp,DMol3,Tc,PBE,4.50439630535428,0.000347561713758321,13.0,1.0,0.29825738534041163,0.29825738534041163,dB,hcp,4.517831 +4,Tetra,allKp,DMol3,Tc,PBE,4.50439630535428,0.000347561713758321,15.0,1.0,0.032974570921184554,-0.032974570921184554,dB,hcp,4.502911 +5,Tetra,allKp,DMol3,Tc,PBE,4.50439630535428,0.000347561713758321,17.0,1.0,0.14027839065157258,0.14027839065157258,dB,hcp,4.510715 +6,Tetra,allKp,DMol3,Tc,PBE,4.50439630535428,0.000347561713758321,19.0,1.0,0.11196406826560408,-0.11196406826560408,dB,hcp,4.499353 +7,Tetra,allKp,DMol3,Tc,PBE,4.50439630535428,0.000347561713758321,21.0,1.0,0.06407751802055701,-0.06407751802055701,dB,hcp,4.50151 +8,Tetra,allKp,DMol3,Tc,PBE,4.50439630535428,0.000347561713758321,23.0,1.0,0.06748284208711004,0.06748284208711004,dB,hcp,4.507436 +9,Tetra,allKp,DMol3,Tc,PBE,4.50439630535428,0.000347561713758321,25.0,1.0,0.06580915961493981,-0.06580915961493981,dB,hcp,4.501432 +10,Tetra,allKp,DMol3,Tc,PBE,4.50439630535428,0.000347561713758321,27.0,1.0,0.020217906773373318,0.020217906773373318,dB,hcp,4.505307 +11,Tetra,allKp,DMol3,Tc,PBE,4.50439630535428,0.000347561713758321,29.0,1.0,0.16879743341504438,-0.16879743341504438,dB,hcp,4.496793 +12,Tetra,allKp,DMol3,Tc,PBE,4.50439630535428,0.000347561713758321,31.0,1.0,0.004588731357280691,0.004588731357280691,dB,hcp,4.5046029999999995 +13,Tetra,allKp,DMol3,Tc,PBE,4.50439630535428,0.000347561713758321,33.0,1.0,0.004580088879719156,-0.004580088879719156,dB,hcp,4.50419 +14,Tetra,allKp,DMol3,Tc,PBE,4.50439630535428,0.000347561713758321,35.0,1.0,0.013771109649983607,-0.013771109649983607,dB,hcp,4.503776 +15,Tetra,allKp,DMol3,Tc,PBE,4.50439630535428,0.000347561713758321,37.0,1.0,0.004633132423829617,0.004633132423829617,dB,hcp,4.5046050000000015 +16,Tetra,allKp,DMol3,Tc,PBE,4.50439630535428,0.000347561713758321,39.0,1.0,0.08181574409649127,-0.08181574409649127,dB,hcp,4.500711 +17,Tetra,allKp,DMol3,Tc,PBE,4.50439630535428,0.000347561713758321,41.0,1.0,0.01633281345259998,0.01633281345259998,dB,hcp,4.505132 +18,Tetra,allKp,DMol3,Tc,PBE,4.50439630535428,0.000347561713758321,43.0,1.0,0.03553627472380093,0.03553627472380093,dB,hcp,4.505997 +19,Tetra,allKp,DMol3,Tc,PBE,4.50439630535428,0.000347561713758321,45.0,1.0,0.03934612396723865,-0.03934612396723865,dB,hcp,4.502624 +20,Tetra,allKp,DMol3,Tc,PBE,4.50439630535428,0.000347561713758321,47.0,1.0,0.020875280293671042,-0.020875280293671042,dB,hcp,4.503456 +21,Tetra,allKp,DMol3,Tc,PBE,4.50439630535428,0.000347561713758321,49.0,1.0,0.010085821128571986,-0.010085821128571986,dB,hcp,4.5039419999999994 +22,Tetra,allKp,DMol3,Tc,PBE,4.50439630535428,0.000347561713758321,51.0,1.0,0.0068001422058838025,-0.0068001422058838025,dB,hcp,4.50409 +23,Tetra,allKp,DMol3,Tc,PBE,4.50439630535428,0.000347561713758321,53.0,1.0,0.005632156420559342,0.005632156420559342,dB,hcp,4.50465 +24,Tetra,allKp,DMol3,Tc,PBE,4.50439630535428,0.000347561713758321,55.0,1.0,0.02993309786432815,-0.02993309786432815,dB,hcp,4.5030480000000015 +25,Tetra,allKp,DMol3,Tc,PBE,4.50439630535428,0.000347561713758321,57.0,1.0,0.006555936339992875,-0.006555936339992875,dB,hcp,4.504101 +26,Tetra,allKp,DMol3,Tc,PBE,4.50439630535428,0.000347561713758321,59.0,1.0,0.004499929224222274,0.004499929224222274,dB,hcp,4.504599 +0,Tetra,allKp,DMol3,Ti,PBE,108.027714208512,0.00103116372860511,7.0,1.0,0.4106286935145097,0.4106286935145097,B,hcp,108.47130700000001 +1,Tetra,allKp,DMol3,Ti,PBE,108.027714208512,0.00103116372860511,9.0,1.0,0.13254542367862682,0.13254542367862682,B,hcp,108.1709 +2,Tetra,allKp,DMol3,Ti,PBE,108.027714208512,0.00103116372860511,11.0,1.0,0.1295002949354046,-0.1295002949354046,B,hcp,107.887818 +3,Tetra,allKp,DMol3,Ti,PBE,108.027714208512,0.00103116372860511,13.0,1.0,0.04608427740303712,0.04608427740303712,B,hcp,108.07749799999999 +4,Tetra,allKp,DMol3,Ti,PBE,108.027714208512,0.00103116372860511,15.0,1.0,0.07150684347804598,-0.07150684347804598,B,hcp,107.95046699999999 +5,Tetra,allKp,DMol3,Ti,PBE,108.027714208512,0.00103116372860511,17.0,1.0,0.005972348424902298,0.005972348424902298,B,hcp,108.03416599999998 +6,Tetra,allKp,DMol3,Ti,PBE,108.027714208512,0.00103116372860511,19.0,1.0,0.02188122896164822,0.02188122896164822,B,hcp,108.05135200000001 +7,Tetra,allKp,DMol3,Ti,PBE,108.027714208512,0.00103116372860511,21.0,1.0,0.02982772406884562,-0.02982772406884562,B,hcp,107.995492 +8,Tetra,allKp,DMol3,Ti,PBE,108.027714208512,0.00103116372860511,23.0,1.0,0.005862577541690292,-0.005862577541690292,B,hcp,108.021381 +9,Tetra,allKp,DMol3,Ti,PBE,108.027714208512,0.00103116372860511,25.0,1.0,0.004931874683302416,0.004931874683302416,B,hcp,108.033042 +10,Tetra,allKp,DMol3,Ti,PBE,108.027714208512,0.00103116372860511,27.0,1.0,0.005717244465681222,-0.005717244465681222,B,hcp,108.02153799999999 +11,Tetra,allKp,DMol3,Ti,PBE,108.027714208512,0.00103116372860511,29.0,1.0,0.000126086637107271,-0.000126086637107271,B,hcp,108.027578 +12,Tetra,allKp,DMol3,Ti,PBE,108.027714208512,0.00103116372860511,31.0,1.0,0.0007500006067231426,-0.0007500006067231426,B,hcp,108.026904 +13,Tetra,allKp,DMol3,Ti,PBE,108.027714208512,0.00103116372860511,33.0,1.0,0.0005885447939602068,0.0005885447939602068,B,hcp,108.02835 +14,Tetra,allKp,DMol3,Ti,PBE,108.027714208512,0.00103116372860511,35.0,1.0,0.0021094508059398016,0.0021094508059398016,B,hcp,108.02999299999999 +15,Tetra,allKp,DMol3,Ti,PBE,108.027714208512,0.00103116372860511,37.0,1.0,0.0012193246165048625,-0.0012193246165048625,B,hcp,108.026397 +16,Tetra,allKp,DMol3,Ti,PBE,108.027714208512,0.00103116372860511,39.0,1.0,0.005955146379914808,-0.005955146379914808,B,hcp,108.021281 +17,Tetra,allKp,DMol3,Ti,PBE,108.027714208512,0.00103116372860511,41.0,1.0,0.00010533545844086347,0.00010533545844086347,B,hcp,108.027828 +18,Tetra,allKp,DMol3,Ti,PBE,108.027714208512,0.00103116372860511,43.0,1.0,0.00010533545844086347,0.00010533545844086347,B,hcp,108.027828 +19,Tetra,allKp,DMol3,Ti,PBE,108.027714208512,0.00103116372860511,45.0,1.0,0.003793664007442086,-0.003793664007442086,B,hcp,108.02361599999999 +20,Tetra,allKp,DMol3,Ti,PBE,108.027714208512,0.00103116372860511,47.0,1.0,0.002454732572502248,0.002454732572502248,B,hcp,108.03036599999999 +21,Tetra,allKp,DMol3,Ti,PBE,108.027714208512,0.00103116372860511,49.0,1.0,0.0016192219976247724,-0.0016192219976247724,B,hcp,108.02596499999999 +22,Tetra,allKp,DMol3,Ti,PBE,108.027714208512,0.00103116372860511,51.0,1.0,0.0026337764645354717,-0.0026337764645354717,B,hcp,108.024869 +23,Tetra,allKp,DMol3,Ti,PBE,108.027714208512,0.00103116372860511,53.0,1.0,0.0014068533238370375,0.0014068533238370375,B,hcp,108.029234 +24,Tetra,allKp,DMol3,Ti,PBE,108.027714208512,0.00103116372860511,55.0,1.0,0.0016192219976247724,-0.0016192219976247724,B,hcp,108.02596499999999 +25,Tetra,allKp,DMol3,Ti,PBE,108.027714208512,0.00103116372860511,57.0,1.0,0.0026337764645354717,-0.0026337764645354717,B,hcp,108.024869 +26,Tetra,allKp,DMol3,Ti,PBE,108.027714208512,0.00103116372860511,59.0,1.0,0.0014068533238370375,0.0014068533238370375,B,hcp,108.029234 +0,Tetra,allKp,DMol3,Ti,PBE,-6.68833507435092,4.75450307952923e-07,7.0,1.0,0.006953514525679908,-0.006953514525679908,E0,hcp,-6.6878699999999975 +1,Tetra,allKp,DMol3,Ti,PBE,-6.68833507435092,4.75450307952923e-07,9.0,1.0,0.01608659908810903,0.01608659908810903,E0,hcp,-6.689411 +2,Tetra,allKp,DMol3,Ti,PBE,-6.68833507435092,4.75450307952923e-07,11.0,1.0,0.0004623818743664588,0.0004623818743664588,E0,hcp,-6.688366 +3,Tetra,allKp,DMol3,Ti,PBE,-6.68833507435092,4.75450307952923e-07,13.0,1.0,0.0011673211651426175,-0.0011673211651426175,E0,hcp,-6.688257000000001 +4,Tetra,allKp,DMol3,Ti,PBE,-6.68833507435092,4.75450307952923e-07,15.0,1.0,0.000970729611455916,0.000970729611455916,E0,hcp,-6.6884 +5,Tetra,allKp,DMol3,Ti,PBE,-6.68833507435092,4.75450307952923e-07,17.0,1.0,0.0005819931066282697,0.0005819931066282697,E0,hcp,-6.6883740000000005 +6,Tetra,allKp,DMol3,Ti,PBE,-6.68833507435092,4.75450307952923e-07,19.0,1.0,4.596586272299871e-05,-4.596586272299871e-05,E0,hcp,-6.688332000000001 +7,Tetra,allKp,DMol3,Ti,PBE,-6.68833507435092,4.75450307952923e-07,21.0,1.0,0.0003726734501734204,0.0003726734501734204,E0,hcp,-6.68836 +8,Tetra,allKp,DMol3,Ti,PBE,-6.68833507435092,4.75450307952923e-07,23.0,1.0,0.0001783051977529574,0.0001783051977529574,E0,hcp,-6.688347 +9,Tetra,allKp,DMol3,Ti,PBE,-6.68833507435092,4.75450307952923e-07,25.0,1.0,5.869396549114644e-05,5.869396549114644e-05,E0,hcp,-6.688339 +10,Tetra,allKp,DMol3,Ti,PBE,-6.68833507435092,4.75450307952923e-07,27.0,1.0,0.00014840238968418478,0.00014840238968418478,E0,hcp,-6.688345 +11,Tetra,allKp,DMol3,Ti,PBE,-6.68833507435092,4.75450307952923e-07,29.0,1.0,0.00010354817758102584,0.00010354817758102584,E0,hcp,-6.688342 +12,Tetra,allKp,DMol3,Ti,PBE,-6.68833507435092,4.75450307952923e-07,31.0,1.0,5.869396549114644e-05,5.869396549114644e-05,E0,hcp,-6.688339 +13,Tetra,allKp,DMol3,Ti,PBE,-6.68833507435092,4.75450307952923e-07,33.0,1.0,7.364536949897371e-05,7.364536949897371e-05,E0,hcp,-6.6883399999999975 +14,Tetra,allKp,DMol3,Ti,PBE,-6.68833507435092,4.75450307952923e-07,35.0,1.0,0.00010354817758102584,0.00010354817758102584,E0,hcp,-6.688342 +15,Tetra,allKp,DMol3,Ti,PBE,-6.68833507435092,4.75450307952923e-07,37.0,1.0,2.879115742237381e-05,2.879115742237381e-05,E0,hcp,-6.688337 +16,Tetra,allKp,DMol3,Ti,PBE,-6.68833507435092,4.75450307952923e-07,39.0,1.0,3.101445870189192e-05,-3.101445870189192e-05,E0,hcp,-6.688333 +17,Tetra,allKp,DMol3,Ti,PBE,-6.68833507435092,4.75450307952923e-07,41.0,1.0,5.869396549114644e-05,5.869396549114644e-05,E0,hcp,-6.688339 +18,Tetra,allKp,DMol3,Ti,PBE,-6.68833507435092,4.75450307952923e-07,43.0,1.0,5.869396549114644e-05,5.869396549114644e-05,E0,hcp,-6.688339 +19,Tetra,allKp,DMol3,Ti,PBE,-6.68833507435092,4.75450307952923e-07,45.0,1.0,1.6063054694064638e-05,-1.6063054694064638e-05,E0,hcp,-6.6883339999999984 +20,Tetra,allKp,DMol3,Ti,PBE,-6.68833507435092,4.75450307952923e-07,47.0,1.0,4.3742561470039626e-05,4.3742561470039626e-05,E0,hcp,-6.688338000000001 +21,Tetra,allKp,DMol3,Ti,PBE,-6.68833507435092,4.75450307952923e-07,49.0,1.0,2.879115742237381e-05,2.879115742237381e-05,E0,hcp,-6.688337 +22,Tetra,allKp,DMol3,Ti,PBE,-6.68833507435092,4.75450307952923e-07,51.0,1.0,1.1116506331192974e-06,-1.1116506331192974e-06,E0,hcp,-6.688335 +23,Tetra,allKp,DMol3,Ti,PBE,-6.68833507435092,4.75450307952923e-07,53.0,1.0,1.3839753387987498e-05,1.3839753387987498e-05,E0,hcp,-6.688336 +24,Tetra,allKp,DMol3,Ti,PBE,-6.68833507435092,4.75450307952923e-07,55.0,1.0,2.879115742237381e-05,2.879115742237381e-05,E0,hcp,-6.688337 +25,Tetra,allKp,DMol3,Ti,PBE,-6.68833507435092,4.75450307952923e-07,57.0,1.0,1.1116506331192974e-06,-1.1116506331192974e-06,E0,hcp,-6.688335 +26,Tetra,allKp,DMol3,Ti,PBE,-6.68833507435092,4.75450307952923e-07,59.0,1.0,1.3839753387987498e-05,1.3839753387987498e-05,E0,hcp,-6.688336 +0,Tetra,allKp,DMol3,Ti,PBE,17.4723898286556,9.44106721993765e-06,7.0,1.0,0.07560597876963279,0.07560597876963279,v0,hcp,17.4856 +1,Tetra,allKp,DMol3,Ti,PBE,17.4723898286556,9.44106721993765e-06,9.0,1.0,0.037143337112109265,-0.037143337112109265,v0,hcp,17.4659 +2,Tetra,allKp,DMol3,Ti,PBE,17.4723898286556,9.44106721993765e-06,11.0,1.0,0.011388417240644716,-0.011388417240644716,v0,hcp,17.4704 +3,Tetra,allKp,DMol3,Ti,PBE,17.4723898286556,9.44106721993765e-06,13.0,1.0,0.010360181761914495,0.010360181761914495,v0,hcp,17.4742 +4,Tetra,allKp,DMol3,Ti,PBE,17.4723898286556,9.44106721993765e-06,15.0,1.0,0.0023475400241241714,0.0023475400241241714,v0,hcp,17.4728 +5,Tetra,allKp,DMol3,Ti,PBE,17.4723898286556,9.44106721993765e-06,17.0,1.0,0.0006305453660306019,0.0006305453660306019,v0,hcp,17.4725 +6,Tetra,allKp,DMol3,Ti,PBE,17.4723898286556,9.44106721993765e-06,19.0,1.0,0.0005141177393651108,-0.0005141177393651108,v0,hcp,17.4723 +7,Tetra,allKp,DMol3,Ti,PBE,17.4723898286556,9.44106721993765e-06,21.0,1.0,0.0016587808447608235,-0.0016587808447608235,v0,hcp,17.4721 +8,Tetra,allKp,DMol3,Ti,PBE,17.4723898286556,9.44106721993765e-06,23.0,1.0,0.0012028769187284586,0.0012028769187284586,v0,hcp,17.4726 +9,Tetra,allKp,DMol3,Ti,PBE,17.4723898286556,9.44106721993765e-06,25.0,1.0,5.821381333274557e-05,5.821381333274557e-05,v0,hcp,17.4724 +10,Tetra,allKp,DMol3,Ti,PBE,17.4723898286556,9.44106721993765e-06,27.0,1.0,0.001086449292062967,-0.001086449292062967,v0,hcp,17.4722 +11,Tetra,allKp,DMol3,Ti,PBE,17.4723898286556,9.44106721993765e-06,29.0,1.0,0.0006305453660306019,0.0006305453660306019,v0,hcp,17.4725 +12,Tetra,allKp,DMol3,Ti,PBE,17.4723898286556,9.44106721993765e-06,31.0,1.0,5.821381333274557e-05,5.821381333274557e-05,v0,hcp,17.4724 +13,Tetra,allKp,DMol3,Ti,PBE,17.4723898286556,9.44106721993765e-06,33.0,1.0,0.0006305453660306019,0.0006305453660306019,v0,hcp,17.4725 +14,Tetra,allKp,DMol3,Ti,PBE,17.4723898286556,9.44106721993765e-06,35.0,1.0,0.0006305453660306019,0.0006305453660306019,v0,hcp,17.4725 +15,Tetra,allKp,DMol3,Ti,PBE,17.4723898286556,9.44106721993765e-06,37.0,1.0,0.0005141177393651108,-0.0005141177393651108,v0,hcp,17.4723 +16,Tetra,allKp,DMol3,Ti,PBE,17.4723898286556,9.44106721993765e-06,39.0,1.0,0.0006305453660306019,0.0006305453660306019,v0,hcp,17.4725 +17,Tetra,allKp,DMol3,Ti,PBE,17.4723898286556,9.44106721993765e-06,41.0,1.0,5.821381333274557e-05,5.821381333274557e-05,v0,hcp,17.4724 +18,Tetra,allKp,DMol3,Ti,PBE,17.4723898286556,9.44106721993765e-06,43.0,1.0,5.821381333274557e-05,5.821381333274557e-05,v0,hcp,17.4724 +19,Tetra,allKp,DMol3,Ti,PBE,17.4723898286556,9.44106721993765e-06,45.0,1.0,0.0006305453660306019,0.0006305453660306019,v0,hcp,17.4725 +20,Tetra,allKp,DMol3,Ti,PBE,17.4723898286556,9.44106721993765e-06,47.0,1.0,5.821381333274557e-05,5.821381333274557e-05,v0,hcp,17.4724 +21,Tetra,allKp,DMol3,Ti,PBE,17.4723898286556,9.44106721993765e-06,49.0,1.0,5.821381333274557e-05,5.821381333274557e-05,v0,hcp,17.4724 +22,Tetra,allKp,DMol3,Ti,PBE,17.4723898286556,9.44106721993765e-06,51.0,1.0,5.821381333274557e-05,5.821381333274557e-05,v0,hcp,17.4724 +23,Tetra,allKp,DMol3,Ti,PBE,17.4723898286556,9.44106721993765e-06,53.0,1.0,5.821381333274557e-05,5.821381333274557e-05,v0,hcp,17.4724 +24,Tetra,allKp,DMol3,Ti,PBE,17.4723898286556,9.44106721993765e-06,55.0,1.0,5.821381333274557e-05,5.821381333274557e-05,v0,hcp,17.4724 +25,Tetra,allKp,DMol3,Ti,PBE,17.4723898286556,9.44106721993765e-06,57.0,1.0,5.821381333274557e-05,5.821381333274557e-05,v0,hcp,17.4724 +26,Tetra,allKp,DMol3,Ti,PBE,17.4723898286556,9.44106721993765e-06,59.0,1.0,5.821381333274557e-05,5.821381333274557e-05,v0,hcp,17.4724 +0,Tetra,allKp,DMol3,Ti,PBE,3.1156231337266203,0.000372077116060935,7.0,1.0,1.0241247064825458,1.0241247064825458,dB,hcp,3.1475310000000003 +1,Tetra,allKp,DMol3,Ti,PBE,3.1156231337266203,0.000372077116060935,9.0,1.0,1.3298099447548701,1.3298099447548701,dB,hcp,3.1570549999999997 +2,Tetra,allKp,DMol3,Ti,PBE,3.1156231337266203,0.000372077116060935,11.0,1.0,0.7272745371972401,-0.7272745371972401,dB,hcp,3.092964 +3,Tetra,allKp,DMol3,Ti,PBE,3.1156231337266203,0.000372077116060935,13.0,1.0,0.1635028855536524,-0.1635028855536524,dB,hcp,3.110529 +4,Tetra,allKp,DMol3,Ti,PBE,3.1156231337266203,0.000372077116060935,15.0,1.0,0.825874395657192,-0.825874395657192,dB,hcp,3.089892 +5,Tetra,allKp,DMol3,Ti,PBE,3.1156231337266203,0.000372077116060935,17.0,1.0,0.1636312707860258,-0.1636312707860258,dB,hcp,3.110525 +6,Tetra,allKp,DMol3,Ti,PBE,3.1156231337266203,0.000372077116060935,19.0,1.0,0.07269384569856298,0.07269384569856298,dB,hcp,3.117888 +7,Tetra,allKp,DMol3,Ti,PBE,3.1156231337266203,0.000372077116060935,21.0,1.0,0.030527881126703783,-0.030527881126703783,dB,hcp,3.114672 +8,Tetra,allKp,DMol3,Ti,PBE,3.1156231337266203,0.000372077116060935,23.0,1.0,0.1727466222842822,-0.1727466222842822,dB,hcp,3.110241 +9,Tetra,allKp,DMol3,Ti,PBE,3.1156231337266203,0.000372077116060935,25.0,1.0,0.05806651347001179,-0.05806651347001179,dB,hcp,3.113814 +10,Tetra,allKp,DMol3,Ti,PBE,3.1156231337266203,0.000372077116060935,27.0,1.0,0.0164932102287116,0.0164932102287116,dB,hcp,3.1161369999999997 +11,Tetra,allKp,DMol3,Ti,PBE,3.1156231337266203,0.000372077116060935,29.0,1.0,0.08220293715551674,-0.08220293715551674,dB,hcp,3.1130619999999998 +12,Tetra,allKp,DMol3,Ti,PBE,3.1156231337266203,0.000372077116060935,31.0,1.0,0.07132228871218635,-0.07132228871218635,dB,hcp,3.1134009999999996 +13,Tetra,allKp,DMol3,Ti,PBE,3.1156231337266203,0.000372077116060935,33.0,1.0,0.05610863867637055,-0.05610863867637055,dB,hcp,3.113875 +14,Tetra,allKp,DMol3,Ti,PBE,3.1156231337266203,0.000372077116060935,35.0,1.0,0.09016282156244086,-0.09016282156244086,dB,hcp,3.1128139999999997 +15,Tetra,allKp,DMol3,Ti,PBE,3.1156231337266203,0.000372077116060935,37.0,1.0,0.04631068044657302,0.04631068044657302,dB,hcp,3.117066 +16,Tetra,allKp,DMol3,Ti,PBE,3.1156231337266203,0.000372077116060935,39.0,1.0,0.08685690182892858,-0.08685690182892858,dB,hcp,3.112917 +17,Tetra,allKp,DMol3,Ti,PBE,3.1156231337266203,0.000372077116060935,41.0,1.0,0.02770340601457401,-0.02770340601457401,dB,hcp,3.11476 +18,Tetra,allKp,DMol3,Ti,PBE,3.1156231337266203,0.000372077116060935,43.0,1.0,0.02770340601457401,-0.02770340601457401,dB,hcp,3.11476 +19,Tetra,allKp,DMol3,Ti,PBE,3.1156231337266203,0.000372077116060935,45.0,1.0,0.05447172696365574,-0.05447172696365574,dB,hcp,3.1139259999999997 +20,Tetra,allKp,DMol3,Ti,PBE,3.1156231337266203,0.000372077116060935,47.0,1.0,0.0021868410810868327,-0.0021868410810868327,dB,hcp,3.115555 +21,Tetra,allKp,DMol3,Ti,PBE,3.1156231337266203,0.000372077116060935,49.0,1.0,0.04564524223824308,-0.04564524223824308,dB,hcp,3.114201 +22,Tetra,allKp,DMol3,Ti,PBE,3.1156231337266203,0.000372077116060935,51.0,1.0,0.030945133131906718,-0.030945133131906718,dB,hcp,3.114659 +23,Tetra,allKp,DMol3,Ti,PBE,3.1156231337266203,0.000372077116060935,53.0,1.0,0.01106893416108773,0.01106893416108773,dB,hcp,3.115968 +24,Tetra,allKp,DMol3,Ti,PBE,3.1156231337266203,0.000372077116060935,55.0,1.0,0.04564524223824308,-0.04564524223824308,dB,hcp,3.114201 +25,Tetra,allKp,DMol3,Ti,PBE,3.1156231337266203,0.000372077116060935,57.0,1.0,0.030945133131906718,-0.030945133131906718,dB,hcp,3.114659 +26,Tetra,allKp,DMol3,Ti,PBE,3.1156231337266203,0.000372077116060935,59.0,1.0,0.01106893416108773,0.01106893416108773,dB,hcp,3.115968 +0,Tetra,allKp,DMol3,V,PBE,177.053749774036,0.00494823592762655,7.0,1.0,0.00803754456158004,-0.00803754456158004,B,bcc,177.03951899999996 +1,Tetra,allKp,DMol3,V,PBE,177.053749774036,0.00494823592762655,9.0,1.0,0.7445099444198803,-0.7445099444198803,B,bcc,175.735567 +2,Tetra,allKp,DMol3,V,PBE,177.053749774036,0.00494823592762655,11.0,1.0,0.4726752339513151,0.4726752339513151,B,bcc,177.890639 +3,Tetra,allKp,DMol3,V,PBE,177.053749774036,0.00494823592762655,13.0,1.0,0.23817330871228096,-0.23817330871228096,B,bcc,176.632055 +4,Tetra,allKp,DMol3,V,PBE,177.053749774036,0.00494823592762655,15.0,1.0,0.03298897992194151,0.03298897992194151,B,bcc,177.112158 +5,Tetra,allKp,DMol3,V,PBE,177.053749774036,0.00494823592762655,17.0,1.0,0.048103599089367774,0.048103599089367774,B,bcc,177.138919 +6,Tetra,allKp,DMol3,V,PBE,177.053749774036,0.00494823592762655,19.0,1.0,0.032733999765589585,-0.032733999765589585,B,bcc,176.995793 +7,Tetra,allKp,DMol3,V,PBE,177.053749774036,0.00494823592762655,21.0,1.0,0.021634545489648785,-0.021634545489648785,B,bcc,177.015445 +8,Tetra,allKp,DMol3,V,PBE,177.053749774036,0.00494823592762655,23.0,1.0,0.02276835481624304,0.02276835481624304,B,bcc,177.094062 +9,Tetra,allKp,DMol3,V,PBE,177.053749774036,0.00494823592762655,25.0,1.0,0.05153676448674279,-0.05153676448674279,B,bcc,176.962502 +10,Tetra,allKp,DMol3,V,PBE,177.053749774036,0.00494823592762655,27.0,1.0,0.011954689460699134,0.011954689460699134,B,bcc,177.074916 +11,Tetra,allKp,DMol3,V,PBE,177.053749774036,0.00494823592762655,29.0,1.0,0.021668998304156216,-0.021668998304156216,B,bcc,177.015384 +12,Tetra,allKp,DMol3,V,PBE,177.053749774036,0.00494823592762655,31.0,1.0,0.0018597595590042141,-0.0018597595590042141,B,bcc,177.050457 +13,Tetra,allKp,DMol3,V,PBE,177.053749774036,0.00494823592762655,33.0,1.0,0.001382758606991911,0.001382758606991911,B,bcc,177.056198 +14,Tetra,allKp,DMol3,V,PBE,177.053749774036,0.00494823592762655,35.0,1.0,0.00538298344325259,-0.00538298344325259,B,bcc,177.044219 +15,Tetra,allKp,DMol3,V,PBE,177.053749774036,0.00494823592762655,37.0,1.0,0.012616944890720449,-0.012616944890720449,B,bcc,177.03141100000005 +16,Tetra,allKp,DMol3,V,PBE,177.053749774036,0.00494823592762655,39.0,1.0,0.012616944890720449,-0.012616944890720449,B,bcc,177.03141100000005 +17,Tetra,allKp,DMol3,V,PBE,177.053749774036,0.00494823592762655,41.0,1.0,0.012472046478675522,0.012472046478675522,B,bcc,177.07583200000005 +18,Tetra,allKp,DMol3,V,PBE,177.053749774036,0.00494823592762655,43.0,1.0,0.008622112807813597,-0.008622112807813597,B,bcc,177.038484 +19,Tetra,allKp,DMol3,V,PBE,177.053749774036,0.00494823592762655,45.0,1.0,0.012616944890720449,-0.012616944890720449,B,bcc,177.03141100000005 +20,Tetra,allKp,DMol3,V,PBE,177.053749774036,0.00494823592762655,47.0,1.0,0.007098846566107023,-0.007098846566107023,B,bcc,177.041181 +21,Tetra,allKp,DMol3,V,PBE,177.053749774036,0.00494823592762655,49.0,1.0,0.0006832806633821978,-0.0006832806633821978,B,bcc,177.05254 +22,Tetra,allKp,DMol3,V,PBE,177.053749774036,0.00494823592762655,51.0,1.0,0.0055396883582108205,0.0055396883582108205,B,bcc,177.063558 +23,Tetra,allKp,DMol3,V,PBE,177.053749774036,0.00494823592762655,53.0,1.0,0.0006832806633821978,-0.0006832806633821978,B,bcc,177.05254 +24,Tetra,allKp,DMol3,V,PBE,177.053749774036,0.00494823592762655,55.0,1.0,0.012616944890720449,-0.012616944890720449,B,bcc,177.03141100000005 +25,Tetra,allKp,DMol3,V,PBE,177.053749774036,0.00494823592762655,57.0,1.0,0.0006832806633821978,-0.0006832806633821978,B,bcc,177.05254 +26,Tetra,allKp,DMol3,V,PBE,177.053749774036,0.00494823592762655,59.0,1.0,0.0011127840932654732,0.0011127840932654732,B,bcc,177.05572 +0,Tetra,allKp,DMol3,V,PBE,-5.4740279870517,2.26407649648536e-06,7.0,1.0,0.5006005269450411,0.5006005269450411,E0,bcc,-5.501431 +1,Tetra,allKp,DMol3,V,PBE,-5.4740279870517,2.26407649648536e-06,9.0,1.0,0.07568490621712637,0.07568490621712637,E0,bcc,-5.478171 +2,Tetra,allKp,DMol3,V,PBE,-5.4740279870517,2.26407649648536e-06,11.0,1.0,0.07036889393717177,0.07036889393717177,E0,bcc,-5.47788 +3,Tetra,allKp,DMol3,V,PBE,-5.4740279870517,2.26407649648536e-06,13.0,1.0,0.036627743830365316,0.036627743830365316,E0,bcc,-5.476033 +4,Tetra,allKp,DMol3,V,PBE,-5.4740279870517,2.26407649648536e-06,15.0,1.0,0.015710788295819945,0.015710788295819945,E0,bcc,-5.474888 +5,Tetra,allKp,DMol3,V,PBE,-5.4740279870517,2.26407649648536e-06,17.0,1.0,0.005316248820583176,0.005316248820583176,E0,bcc,-5.474319 +6,Tetra,allKp,DMol3,V,PBE,-5.4740279870517,2.26407649648536e-06,19.0,1.0,0.002667376722309076,0.002667376722309076,E0,bcc,-5.474174 +7,Tetra,allKp,DMol3,V,PBE,-5.4740279870517,2.26407649648536e-06,21.0,1.0,0.0007852910471439571,-0.0007852910471439571,E0,bcc,-5.473985 +8,Tetra,allKp,DMol3,V,PBE,-5.4740279870517,2.26407649648536e-06,23.0,1.0,0.00034685704467682116,-0.00034685704467682116,E0,bcc,-5.474009 +9,Tetra,allKp,DMol3,V,PBE,-5.4740279870517,2.26407649648536e-06,25.0,1.0,0.0007304867968599032,-0.0007304867968599032,E0,bcc,-5.473987999999999 +10,Tetra,allKp,DMol3,V,PBE,-5.4740279870517,2.26407649648536e-06,27.0,1.0,0.00045646554529360506,-0.00045646554529360506,E0,bcc,-5.474003 +11,Tetra,allKp,DMol3,V,PBE,-5.4740279870517,2.26407649648536e-06,29.0,1.0,0.0003651251280994308,-0.0003651251280994308,E0,bcc,-5.474008 +12,Tetra,allKp,DMol3,V,PBE,-5.4740279870517,2.26407649648536e-06,31.0,1.0,0.0004016612949771005,-0.0004016612949771005,E0,bcc,-5.474006 +13,Tetra,allKp,DMol3,V,PBE,-5.4740279870517,2.26407649648536e-06,33.0,1.0,0.00012764004344325324,-0.00012764004344325324,E0,bcc,-5.474021 +14,Tetra,allKp,DMol3,V,PBE,-5.4740279870517,2.26407649648536e-06,35.0,1.0,0.00016417621030469768,-0.00016417621030469768,E0,bcc,-5.474019 +15,Tetra,allKp,DMol3,V,PBE,-5.4740279870517,2.26407649648536e-06,37.0,1.0,0.00020071237718236742,-0.00020071237718236742,E0,bcc,-5.474017 +16,Tetra,allKp,DMol3,V,PBE,-5.4740279870517,2.26407649648536e-06,39.0,1.0,0.00020071237718236742,-0.00020071237718236742,E0,bcc,-5.474017 +17,Tetra,allKp,DMol3,V,PBE,-5.4740279870517,2.26407649648536e-06,41.0,1.0,1.8504624051200463e-05,1.8504624051200463e-05,E0,bcc,-5.474029 +18,Tetra,allKp,DMol3,V,PBE,-5.4740279870517,2.26407649648536e-06,43.0,1.0,0.00010937196000441836,-0.00010937196000441836,E0,bcc,-5.474022 +19,Tetra,allKp,DMol3,V,PBE,-5.4740279870517,2.26407649648536e-06,45.0,1.0,0.00020071237718236742,-0.00020071237718236742,E0,bcc,-5.474017 +20,Tetra,allKp,DMol3,V,PBE,-5.4740279870517,2.26407649648536e-06,47.0,1.0,7.283579312674859e-05,-7.283579312674859e-05,E0,bcc,-5.474024 +21,Tetra,allKp,DMol3,V,PBE,-5.4740279870517,2.26407649648536e-06,49.0,1.0,1.8031542810243972e-05,-1.8031542810243972e-05,E0,bcc,-5.4740269999999995 +22,Tetra,allKp,DMol3,V,PBE,-5.4740279870517,2.26407649648536e-06,51.0,1.0,7.283579312674859e-05,-7.283579312674859e-05,E0,bcc,-5.474024 +23,Tetra,allKp,DMol3,V,PBE,-5.4740279870517,2.26407649648536e-06,53.0,1.0,1.8031542810243972e-05,-1.8031542810243972e-05,E0,bcc,-5.4740269999999995 +24,Tetra,allKp,DMol3,V,PBE,-5.4740279870517,2.26407649648536e-06,55.0,1.0,0.00020071237718236742,-0.00020071237718236742,E0,bcc,-5.474017 +25,Tetra,allKp,DMol3,V,PBE,-5.4740279870517,2.26407649648536e-06,57.0,1.0,1.8031542810243972e-05,-1.8031542810243972e-05,E0,bcc,-5.4740269999999995 +26,Tetra,allKp,DMol3,V,PBE,-5.4740279870517,2.26407649648536e-06,59.0,1.0,1.8504624051200463e-05,1.8504624051200463e-05,E0,bcc,-5.474029 +0,Tetra,allKp,DMol3,V,PBE,13.449311625720995,7.98343835809669e-06,7.0,1.0,0.6767009959598285,-0.6767009959598285,v0,bcc,13.3583 +1,Tetra,allKp,DMol3,V,PBE,13.449311625720995,7.98343835809669e-06,9.0,1.0,0.003631221378430682,0.003631221378430682,v0,bcc,13.4498 +2,Tetra,allKp,DMol3,V,PBE,13.449311625720995,7.98343835809669e-06,11.0,1.0,0.16589418359766142,-0.16589418359766142,v0,bcc,13.427 +3,Tetra,allKp,DMol3,V,PBE,13.449311625720995,7.98343835809669e-06,13.0,1.0,0.008835948724188938,0.008835948724188938,v0,bcc,13.4505 +4,Tetra,allKp,DMol3,V,PBE,13.449311625720995,7.98343835809669e-06,15.0,1.0,0.043954857211344,-0.043954857211344,v0,bcc,13.4434 +5,Tetra,allKp,DMol3,V,PBE,13.449311625720995,7.98343835809669e-06,17.0,1.0,0.0043747538563942605,0.0043747538563942605,v0,bcc,13.4499 +6,Tetra,allKp,DMol3,V,PBE,13.449311625720995,7.98343835809669e-06,19.0,1.0,0.01421355809273482,-0.01421355809273482,v0,bcc,13.4474 +7,Tetra,allKp,DMol3,V,PBE,13.449311625720995,7.98343835809669e-06,21.0,1.0,0.001400623944539947,0.001400623944539947,v0,bcc,13.4495 +8,Tetra,allKp,DMol3,V,PBE,13.449311625720995,7.98343835809669e-06,23.0,1.0,0.003060570923254731,-0.003060570923254731,v0,bcc,13.4489 +9,Tetra,allKp,DMol3,V,PBE,13.449311625720995,7.98343835809669e-06,25.0,1.0,0.0015735059673275742,-0.0015735059673275742,v0,bcc,13.4491 +10,Tetra,allKp,DMol3,V,PBE,13.449311625720995,7.98343835809669e-06,27.0,1.0,0.0008299734893639957,-0.0008299734893639957,v0,bcc,13.4492 +11,Tetra,allKp,DMol3,V,PBE,13.449311625720995,7.98343835809669e-06,29.0,1.0,0.0006570914665763686,0.0006570914665763686,v0,bcc,13.4494 +12,Tetra,allKp,DMol3,V,PBE,13.449311625720995,7.98343835809669e-06,31.0,1.0,0.0015735059673275742,-0.0015735059673275742,v0,bcc,13.4491 +13,Tetra,allKp,DMol3,V,PBE,13.449311625720995,7.98343835809669e-06,33.0,1.0,0.0006570914665763686,0.0006570914665763686,v0,bcc,13.4494 +14,Tetra,allKp,DMol3,V,PBE,13.449311625720995,7.98343835809669e-06,35.0,1.0,0.0015735059673275742,-0.0015735059673275742,v0,bcc,13.4491 +15,Tetra,allKp,DMol3,V,PBE,13.449311625720995,7.98343835809669e-06,37.0,1.0,8.644101140041754e-05,-8.644101140041754e-05,v0,bcc,13.4493 +16,Tetra,allKp,DMol3,V,PBE,13.449311625720995,7.98343835809669e-06,39.0,1.0,8.644101140041754e-05,-8.644101140041754e-05,v0,bcc,13.4493 +17,Tetra,allKp,DMol3,V,PBE,13.449311625720995,7.98343835809669e-06,41.0,1.0,8.644101140041754e-05,-8.644101140041754e-05,v0,bcc,13.4493 +18,Tetra,allKp,DMol3,V,PBE,13.449311625720995,7.98343835809669e-06,43.0,1.0,8.644101140041754e-05,-8.644101140041754e-05,v0,bcc,13.4493 +19,Tetra,allKp,DMol3,V,PBE,13.449311625720995,7.98343835809669e-06,45.0,1.0,8.644101140041754e-05,-8.644101140041754e-05,v0,bcc,13.4493 +20,Tetra,allKp,DMol3,V,PBE,13.449311625720995,7.98343835809669e-06,47.0,1.0,8.644101140041754e-05,-8.644101140041754e-05,v0,bcc,13.4493 +21,Tetra,allKp,DMol3,V,PBE,13.449311625720995,7.98343835809669e-06,49.0,1.0,8.644101140041754e-05,-8.644101140041754e-05,v0,bcc,13.4493 +22,Tetra,allKp,DMol3,V,PBE,13.449311625720995,7.98343835809669e-06,51.0,1.0,8.644101140041754e-05,-8.644101140041754e-05,v0,bcc,13.4493 +23,Tetra,allKp,DMol3,V,PBE,13.449311625720995,7.98343835809669e-06,53.0,1.0,8.644101140041754e-05,-8.644101140041754e-05,v0,bcc,13.4493 +24,Tetra,allKp,DMol3,V,PBE,13.449311625720995,7.98343835809669e-06,55.0,1.0,8.644101140041754e-05,-8.644101140041754e-05,v0,bcc,13.4493 +25,Tetra,allKp,DMol3,V,PBE,13.449311625720995,7.98343835809669e-06,57.0,1.0,8.644101140041754e-05,-8.644101140041754e-05,v0,bcc,13.4493 +26,Tetra,allKp,DMol3,V,PBE,13.449311625720995,7.98343835809669e-06,59.0,1.0,8.644101140041754e-05,-8.644101140041754e-05,v0,bcc,13.4493 +0,Tetra,allKp,DMol3,V,PBE,4.84066680567647,0.000298661270342481,7.0,1.0,3.208508260502461,3.208508260502461,dB,bcc,4.99598 +1,Tetra,allKp,DMol3,V,PBE,4.84066680567647,0.000298661270342481,9.0,1.0,3.3921319576037843,-3.3921319576037843,dB,bcc,4.676465 +2,Tetra,allKp,DMol3,V,PBE,4.84066680567647,0.000298661270342481,11.0,1.0,1.9607049634614517,1.9607049634614517,dB,bcc,4.935578 +3,Tetra,allKp,DMol3,V,PBE,4.84066680567647,0.000298661270342481,13.0,1.0,0.33875096830132745,-0.33875096830132745,dB,bcc,4.824269 +4,Tetra,allKp,DMol3,V,PBE,4.84066680567647,0.000298661270342481,15.0,1.0,0.3847857138542921,0.3847857138542921,dB,bcc,4.859293 +5,Tetra,allKp,DMol3,V,PBE,4.84066680567647,0.000298661270342481,17.0,1.0,0.2947487660117454,-0.2947487660117454,dB,bcc,4.826398999999999 +6,Tetra,allKp,DMol3,V,PBE,4.84066680567647,0.000298661270342481,19.0,1.0,0.4039772847120669,0.4039772847120669,dB,bcc,4.860222 +7,Tetra,allKp,DMol3,V,PBE,4.84066680567647,0.000298661270342481,21.0,1.0,0.031148718492698964,-0.031148718492698964,dB,bcc,4.8391589999999995 +8,Tetra,allKp,DMol3,V,PBE,4.84066680567647,0.000298661270342481,23.0,1.0,0.02177787412042874,0.02177787412042874,dB,bcc,4.841721 +9,Tetra,allKp,DMol3,V,PBE,4.84066680567647,0.000298661270342481,25.0,1.0,0.1897506003255015,0.1897506003255015,dB,bcc,4.849851999999999 +10,Tetra,allKp,DMol3,V,PBE,4.84066680567647,0.000298661270342481,27.0,1.0,0.04510110716503047,0.04510110716503047,dB,bcc,4.84285 +11,Tetra,allKp,DMol3,V,PBE,4.84066680567647,0.000298661270342481,29.0,1.0,0.023980284598576374,-0.023980284598576374,dB,bcc,4.839506 +12,Tetra,allKp,DMol3,V,PBE,4.84066680567647,0.000298661270342481,31.0,1.0,0.07305180185885499,0.07305180185885499,dB,bcc,4.844203 +13,Tetra,allKp,DMol3,V,PBE,4.84066680567647,0.000298661270342481,33.0,1.0,0.039990475572496666,-0.039990475572496666,dB,bcc,4.838731 +14,Tetra,allKp,DMol3,V,PBE,4.84066680567647,0.000298661270342481,35.0,1.0,0.08102590987940966,0.08102590987940966,dB,bcc,4.844589 +15,Tetra,allKp,DMol3,V,PBE,4.84066680567647,0.000298661270342481,37.0,1.0,0.0243601629872025,0.0243601629872025,dB,bcc,4.841846 +16,Tetra,allKp,DMol3,V,PBE,4.84066680567647,0.000298661270342481,39.0,1.0,0.0243601629872025,0.0243601629872025,dB,bcc,4.841846 +17,Tetra,allKp,DMol3,V,PBE,4.84066680567647,0.000298661270342481,41.0,1.0,0.03503248094831893,-0.03503248094831893,dB,bcc,4.838971 +18,Tetra,allKp,DMol3,V,PBE,4.84066680567647,0.000298661270342481,43.0,1.0,0.036011450354025705,0.036011450354025705,dB,bcc,4.84241 +19,Tetra,allKp,DMol3,V,PBE,4.84066680567647,0.000298661270342481,45.0,1.0,0.0243601629872025,0.0243601629872025,dB,bcc,4.841846 +20,Tetra,allKp,DMol3,V,PBE,4.84066680567647,0.000298661270342481,47.0,1.0,0.027087060030498426,0.027087060030498426,dB,bcc,4.841978 +21,Tetra,allKp,DMol3,V,PBE,4.84066680567647,0.000298661270342481,49.0,1.0,0.0009669262179926312,-0.0009669262179926312,dB,bcc,4.8406199999999995 +22,Tetra,allKp,DMol3,V,PBE,4.84066680567647,0.000298661270342481,51.0,1.0,0.005077930093882671,-0.005077930093882671,dB,bcc,4.840421 +23,Tetra,allKp,DMol3,V,PBE,4.84066680567647,0.000298661270342481,53.0,1.0,0.0009669262179926312,-0.0009669262179926312,dB,bcc,4.8406199999999995 +24,Tetra,allKp,DMol3,V,PBE,4.84066680567647,0.000298661270342481,55.0,1.0,0.0243601629872025,0.0243601629872025,dB,bcc,4.841846 +25,Tetra,allKp,DMol3,V,PBE,4.84066680567647,0.000298661270342481,57.0,1.0,0.0009669262179926312,-0.0009669262179926312,dB,bcc,4.8406199999999995 +26,Tetra,allKp,DMol3,V,PBE,4.84066680567647,0.000298661270342481,59.0,1.0,0.005375175238760879,0.005375175238760879,dB,bcc,4.840927 +0,Tetra,allKp,DMol3,V,PBE,167.546204177869,0.00342556932476132,7.0,1.0,0.011689803554256348,0.011689803554256348,B,fcc,167.56579 +1,Tetra,allKp,DMol3,V,PBE,167.546204177869,0.00342556932476132,9.0,1.0,0.7247086426631171,0.7247086426631171,B,fcc,168.760426 +2,Tetra,allKp,DMol3,V,PBE,167.546204177869,0.00342556932476132,11.0,1.0,0.17723697387725296,0.17723697387725296,B,fcc,167.84315800000005 +3,Tetra,allKp,DMol3,V,PBE,167.546204177869,0.00342556932476132,13.0,1.0,0.3095224868946805,-0.3095224868946805,B,fcc,167.027611 +4,Tetra,allKp,DMol3,V,PBE,167.546204177869,0.00342556932476132,15.0,1.0,0.04972668779804066,-0.04972668779804066,B,fcc,167.462889 +5,Tetra,allKp,DMol3,V,PBE,167.546204177869,0.00342556932476132,17.0,1.0,0.057162036347500327,0.057162036347500327,B,fcc,167.641977 +6,Tetra,allKp,DMol3,V,PBE,167.546204177869,0.00342556932476132,19.0,1.0,0.1026547743727996,-0.1026547743727996,B,fcc,167.37421 +7,Tetra,allKp,DMol3,V,PBE,167.546204177869,0.00342556932476132,21.0,1.0,0.052978712687974217,0.052978712687974217,B,fcc,167.634968 +8,Tetra,allKp,DMol3,V,PBE,167.546204177869,0.00342556932476132,23.0,1.0,0.04082168152038213,-0.04082168152038213,B,fcc,167.477809 +9,Tetra,allKp,DMol3,V,PBE,167.546204177869,0.00342556932476132,25.0,1.0,0.007227750810846941,0.007227750810846941,B,fcc,167.558314 +10,Tetra,allKp,DMol3,V,PBE,167.546204177869,0.00342556932476132,27.0,1.0,0.031274848862215814,0.031274848862215814,B,fcc,167.598604 +11,Tetra,allKp,DMol3,V,PBE,167.546204177869,0.00342556932476132,29.0,1.0,0.006234591933765668,0.006234591933765668,B,fcc,167.55665 +12,Tetra,allKp,DMol3,V,PBE,167.546204177869,0.00342556932476132,31.0,1.0,0.027312572131097636,-0.027312572131097636,B,fcc,167.500443 +13,Tetra,allKp,DMol3,V,PBE,167.546204177869,0.00342556932476132,33.0,1.0,0.015934005943025388,0.015934005943025388,B,fcc,167.572901 +14,Tetra,allKp,DMol3,V,PBE,167.546204177869,0.00342556932476132,35.0,1.0,0.023335161820457032,-0.023335161820457032,B,fcc,167.50710700000005 +15,Tetra,allKp,DMol3,V,PBE,167.546204177869,0.00342556932476132,37.0,1.0,0.002715562643362096,0.002715562643362096,B,fcc,167.550754 +16,Tetra,allKp,DMol3,V,PBE,167.546204177869,0.00342556932476132,39.0,1.0,6.934079441499147e-05,-6.934079441499147e-05,B,fcc,167.546088 +17,Tetra,allKp,DMol3,V,PBE,167.546204177869,0.00342556932476132,41.0,1.0,0.0016095990620898875,0.0016095990620898875,B,fcc,167.548901 +18,Tetra,allKp,DMol3,V,PBE,167.546204177869,0.00342556932476132,43.0,1.0,0.011808192233338682,-0.011808192233338682,B,fcc,167.52642 +19,Tetra,allKp,DMol3,V,PBE,167.546204177869,0.00342556932476132,45.0,1.0,0.010139995682001308,-0.010139995682001308,B,fcc,167.529215 +20,Tetra,allKp,DMol3,V,PBE,167.546204177869,0.00342556932476132,47.0,1.0,0.003935524629378677,0.003935524629378677,B,fcc,167.552798 +21,Tetra,allKp,DMol3,V,PBE,167.546204177869,0.00342556932476132,49.0,1.0,0.007917922064591548,-0.007917922064591548,B,fcc,167.532938 +22,Tetra,allKp,DMol3,V,PBE,167.546204177869,0.00342556932476132,51.0,1.0,0.0025414946819506644,-0.0025414946819506644,B,fcc,167.541946 +23,Tetra,allKp,DMol3,V,PBE,167.546204177869,0.00342556932476132,53.0,1.0,0.0026256505723672467,-0.0026256505723672467,B,fcc,167.541805 +24,Tetra,allKp,DMol3,V,PBE,167.546204177869,0.00342556932476132,55.0,1.0,0.002881487023088392,0.002881487023088392,B,fcc,167.55103200000005 +25,Tetra,allKp,DMol3,V,PBE,167.546204177869,0.00342556932476132,57.0,1.0,0.0056039335030406605,-0.0056039335030406605,B,fcc,167.536815 +26,Tetra,allKp,DMol3,V,PBE,167.546204177869,0.00342556932476132,59.0,1.0,0.0007549094515309536,0.0007549094515309536,B,fcc,167.547469 +0,Tetra,allKp,DMol3,V,PBE,-5.23087710917454,1.10359186555784e-06,7.0,1.0,0.03414132636240367,0.03414132636240367,E0,fcc,-5.232663 +1,Tetra,allKp,DMol3,V,PBE,-5.23087710917454,1.10359186555784e-06,9.0,1.0,0.12267332402448435,0.12267332402448435,E0,fcc,-5.237294 +2,Tetra,allKp,DMol3,V,PBE,-5.23087710917454,1.10359186555784e-06,11.0,1.0,0.013571162362332002,0.013571162362332002,E0,fcc,-5.231587 +3,Tetra,allKp,DMol3,V,PBE,-5.23087710917454,1.10359186555784e-06,13.0,1.0,0.0009388325039051137,-0.0009388325039051137,E0,fcc,-5.230828 +4,Tetra,allKp,DMol3,V,PBE,-5.23087710917454,1.10359186555784e-06,15.0,1.0,0.001393472336256382,0.001393472336256382,E0,fcc,-5.23095 +5,Tetra,allKp,DMol3,V,PBE,-5.23087710917454,1.10359186555784e-06,17.0,1.0,0.0007626029942431197,0.0007626029942431197,E0,fcc,-5.230917 +6,Tetra,allKp,DMol3,V,PBE,-5.23087710917454,1.10359186555784e-06,19.0,1.0,4.03216228538636e-05,-4.03216228538636e-05,E0,fcc,-5.230875 +7,Tetra,allKp,DMol3,V,PBE,-5.23087710917454,1.10359186555784e-06,21.0,1.0,0.0037257771764178773,0.0037257771764178773,E0,fcc,-5.231072 +8,Tetra,allKp,DMol3,V,PBE,-5.23087710917454,1.10359186555784e-06,23.0,1.0,2.1204370063010267e-05,-2.1204370063010267e-05,E0,fcc,-5.230876 +9,Tetra,allKp,DMol3,V,PBE,-5.23087710917454,1.10359186555784e-06,25.0,1.0,0.000399375191301804,0.000399375191301804,E0,fcc,-5.230898000000002 +10,Tetra,allKp,DMol3,V,PBE,-5.23087710917454,1.10359186555784e-06,27.0,1.0,0.0010875962916536673,0.0010875962916536673,E0,fcc,-5.2309339999999995 +11,Tetra,allKp,DMol3,V,PBE,-5.23087710917454,1.10359186555784e-06,29.0,1.0,5.5264641083423535e-05,5.5264641083423535e-05,E0,fcc,-5.23088 +12,Tetra,allKp,DMol3,V,PBE,-5.23087710917454,1.10359186555784e-06,31.0,1.0,9.76733812264236e-05,-9.76733812264236e-05,E0,fcc,-5.230872 +13,Tetra,allKp,DMol3,V,PBE,-5.23087710917454,1.10359186555784e-06,33.0,1.0,0.0001890854106024173,0.0001890854106024173,E0,fcc,-5.230887 +14,Tetra,allKp,DMol3,V,PBE,-5.23087710917454,1.10359186555784e-06,35.0,1.0,7.855612843557028e-05,-7.855612843557028e-05,E0,fcc,-5.230873 +15,Tetra,allKp,DMol3,V,PBE,-5.23087710917454,1.10359186555784e-06,37.0,1.0,7.438189387427686e-05,7.438189387427686e-05,E0,fcc,-5.230881 +16,Tetra,allKp,DMol3,V,PBE,-5.23087710917454,1.10359186555784e-06,39.0,1.0,7.438189387427686e-05,7.438189387427686e-05,E0,fcc,-5.230881 +17,Tetra,allKp,DMol3,V,PBE,-5.23087710917454,1.10359186555784e-06,41.0,1.0,9.34991466651302e-05,9.34991466651302e-05,E0,fcc,-5.230882 +18,Tetra,allKp,DMol3,V,PBE,-5.23087710917454,1.10359186555784e-06,43.0,1.0,0.00015502513958200406,-0.00015502513958200406,E0,fcc,-5.230869 +19,Tetra,allKp,DMol3,V,PBE,-5.23087710917454,1.10359186555784e-06,45.0,1.0,9.76733812264236e-05,-9.76733812264236e-05,E0,fcc,-5.230872 +20,Tetra,allKp,DMol3,V,PBE,-5.23087710917454,1.10359186555784e-06,47.0,1.0,1.7030135501716867e-05,1.7030135501716867e-05,E0,fcc,-5.230878 +21,Tetra,allKp,DMol3,V,PBE,-5.23087710917454,1.10359186555784e-06,49.0,1.0,2.0871172721569347e-06,-2.0871172721569347e-06,E0,fcc,-5.2308769999999996 +22,Tetra,allKp,DMol3,V,PBE,-5.23087710917454,1.10359186555784e-06,51.0,1.0,2.1204370063010267e-05,-2.1204370063010267e-05,E0,fcc,-5.230876 +23,Tetra,allKp,DMol3,V,PBE,-5.23087710917454,1.10359186555784e-06,53.0,1.0,3.61473882925702e-05,3.61473882925702e-05,E0,fcc,-5.230879 +24,Tetra,allKp,DMol3,V,PBE,-5.23087710917454,1.10359186555784e-06,55.0,1.0,4.03216228538636e-05,-4.03216228538636e-05,E0,fcc,-5.230875 +25,Tetra,allKp,DMol3,V,PBE,-5.23087710917454,1.10359186555784e-06,57.0,1.0,2.0871172721569347e-06,-2.0871172721569347e-06,E0,fcc,-5.2308769999999996 +26,Tetra,allKp,DMol3,V,PBE,-5.23087710917454,1.10359186555784e-06,59.0,1.0,3.61473882925702e-05,3.61473882925702e-05,E0,fcc,-5.230879 +0,Tetra,allKp,DMol3,V,PBE,13.9911942392648,3.783149500287221e-05,7.0,1.0,0.5738912482500103,-0.5738912482500103,v0,fcc,13.9109 +1,Tetra,allKp,DMol3,V,PBE,13.9911942392648,3.783149500287221e-05,9.0,1.0,0.13575852739928335,-0.13575852739928335,v0,fcc,13.9722 +2,Tetra,allKp,DMol3,V,PBE,13.9911942392648,3.783149500287221e-05,11.0,1.0,0.04364002551021638,0.04364002551021638,v0,fcc,13.9973 +3,Tetra,allKp,DMol3,V,PBE,13.9911942392648,3.783149500287221e-05,13.0,1.0,0.007188526711878183,0.007188526711878183,v0,fcc,13.9922 +4,Tetra,allKp,DMol3,V,PBE,13.9911942392648,3.783149500287221e-05,15.0,1.0,0.02354508992202676,-0.02354508992202676,v0,fcc,13.9879 +5,Tetra,allKp,DMol3,V,PBE,13.9911942392648,3.783149500287221e-05,17.0,1.0,0.0064737914413240255,0.0064737914413240255,v0,fcc,13.9921 +6,Tetra,allKp,DMol3,V,PBE,13.9911942392648,3.783149500287221e-05,19.0,1.0,0.0036148503590947008,0.0036148503590947008,v0,fcc,13.9917 +7,Tetra,allKp,DMol3,V,PBE,13.9911942392648,3.783149500287221e-05,21.0,1.0,0.0071061786992430535,-0.0071061786992430535,v0,fcc,13.9902 +8,Tetra,allKp,DMol3,V,PBE,13.9911942392648,3.783149500287221e-05,23.0,1.0,0.005676708158134737,-0.005676708158134737,v0,fcc,13.9904 +9,Tetra,allKp,DMol3,V,PBE,13.9911942392648,3.783149500287221e-05,25.0,1.0,0.004329585629648858,0.004329585629648858,v0,fcc,13.9918 +10,Tetra,allKp,DMol3,V,PBE,13.9911942392648,3.783149500287221e-05,27.0,1.0,0.0028177670759054114,-0.0028177670759054114,v0,fcc,13.9908 +11,Tetra,allKp,DMol3,V,PBE,13.9911942392648,3.783149500287221e-05,29.0,1.0,0.003532502346459569,-0.003532502346459569,v0,fcc,13.9907 +12,Tetra,allKp,DMol3,V,PBE,13.9911942392648,3.783149500287221e-05,31.0,1.0,0.0007559092768780713,0.0007559092768780713,v0,fcc,13.9913 +13,Tetra,allKp,DMol3,V,PBE,13.9911942392648,3.783149500287221e-05,33.0,1.0,0.004329585629648858,0.004329585629648858,v0,fcc,13.9918 +14,Tetra,allKp,DMol3,V,PBE,13.9911942392648,3.783149500287221e-05,35.0,1.0,0.0007559092768780713,0.0007559092768780713,v0,fcc,13.9913 +15,Tetra,allKp,DMol3,V,PBE,13.9911942392648,3.783149500287221e-05,37.0,1.0,0.002103031805351255,-0.002103031805351255,v0,fcc,13.9909 +16,Tetra,allKp,DMol3,V,PBE,13.9911942392648,3.783149500287221e-05,39.0,1.0,0.0007559092768780713,0.0007559092768780713,v0,fcc,13.9913 +17,Tetra,allKp,DMol3,V,PBE,13.9911942392648,3.783149500287221e-05,41.0,1.0,0.0007559092768780713,0.0007559092768780713,v0,fcc,13.9913 +18,Tetra,allKp,DMol3,V,PBE,13.9911942392648,3.783149500287221e-05,43.0,1.0,0.001388296534797097,-0.001388296534797097,v0,fcc,13.991 +19,Tetra,allKp,DMol3,V,PBE,13.9911942392648,3.783149500287221e-05,45.0,1.0,4.117400631121755e-05,4.117400631121755e-05,v0,fcc,13.9912 +20,Tetra,allKp,DMol3,V,PBE,13.9911942392648,3.783149500287221e-05,47.0,1.0,4.117400631121755e-05,4.117400631121755e-05,v0,fcc,13.9912 +21,Tetra,allKp,DMol3,V,PBE,13.9911942392648,3.783149500287221e-05,49.0,1.0,0.0007559092768780713,0.0007559092768780713,v0,fcc,13.9913 +22,Tetra,allKp,DMol3,V,PBE,13.9911942392648,3.783149500287221e-05,51.0,1.0,0.0007559092768780713,0.0007559092768780713,v0,fcc,13.9913 +23,Tetra,allKp,DMol3,V,PBE,13.9911942392648,3.783149500287221e-05,53.0,1.0,0.0007559092768780713,0.0007559092768780713,v0,fcc,13.9913 +24,Tetra,allKp,DMol3,V,PBE,13.9911942392648,3.783149500287221e-05,55.0,1.0,0.0006735612642429397,-0.0006735612642429397,v0,fcc,13.9911 +25,Tetra,allKp,DMol3,V,PBE,13.9911942392648,3.783149500287221e-05,57.0,1.0,4.117400631121755e-05,4.117400631121755e-05,v0,fcc,13.9912 +26,Tetra,allKp,DMol3,V,PBE,13.9911942392648,3.783149500287221e-05,59.0,1.0,4.117400631121755e-05,4.117400631121755e-05,v0,fcc,13.9912 +0,Tetra,allKp,DMol3,V,PBE,3.53654404537951,0.000753863503779318,7.0,1.0,5.393060348553438,5.393060348553438,dB,fcc,3.727272 +1,Tetra,allKp,DMol3,V,PBE,3.53654404537951,0.000753863503779318,9.0,1.0,3.0720656444936467,3.0720656444936467,dB,fcc,3.645189 +2,Tetra,allKp,DMol3,V,PBE,3.53654404537951,0.000753863503779318,11.0,1.0,2.146531879864201,-2.146531879864201,dB,fcc,3.460631 +3,Tetra,allKp,DMol3,V,PBE,3.53654404537951,0.000753863503779318,13.0,1.0,0.9068753270982696,-0.9068753270982696,dB,fcc,3.5044720000000003 +4,Tetra,allKp,DMol3,V,PBE,3.53654404537951,0.000753863503779318,15.0,1.0,0.9375241533838168,0.9375241533838168,dB,fcc,3.5697 +5,Tetra,allKp,DMol3,V,PBE,3.53654404537951,0.000753863503779318,17.0,1.0,0.21000856441230092,-0.21000856441230092,dB,fcc,3.529117 +6,Tetra,allKp,DMol3,V,PBE,3.53654404537951,0.000753863503779318,19.0,1.0,0.4112219498159551,-0.4112219498159551,dB,fcc,3.5220010000000004 +7,Tetra,allKp,DMol3,V,PBE,3.53654404537951,0.000753863503779318,21.0,1.0,0.5484154692157555,0.5484154692157555,dB,fcc,3.555939 +8,Tetra,allKp,DMol3,V,PBE,3.53654404537951,0.000753863503779318,23.0,1.0,0.4529833197304534,0.4529833197304534,dB,fcc,3.552564 +9,Tetra,allKp,DMol3,V,PBE,3.53654404537951,0.000753863503779318,25.0,1.0,0.2652602444402341,-0.2652602444402341,dB,fcc,3.527163 +10,Tetra,allKp,DMol3,V,PBE,3.53654404537951,0.000753863503779318,27.0,1.0,0.04583442478561798,0.04583442478561798,dB,fcc,3.5381650000000002 +11,Tetra,allKp,DMol3,V,PBE,3.53654404537951,0.000753863503779318,29.0,1.0,0.10781583861430366,0.10781583861430366,dB,fcc,3.5403569999999998 +12,Tetra,allKp,DMol3,V,PBE,3.53654404537951,0.000753863503779318,31.0,1.0,0.054404677414493084,-0.054404677414493084,dB,fcc,3.53462 +13,Tetra,allKp,DMol3,V,PBE,3.53654404537951,0.000753863503779318,33.0,1.0,0.31129388573269084,-0.31129388573269084,dB,fcc,3.5255349999999996 +14,Tetra,allKp,DMol3,V,PBE,3.53654404537951,0.000753863503779318,35.0,1.0,0.14228708351827862,-0.14228708351827862,dB,fcc,3.531512 +15,Tetra,allKp,DMol3,V,PBE,3.53654404537951,0.000753863503779318,37.0,1.0,0.06280014024968175,0.06280014024968175,dB,fcc,3.538765 +16,Tetra,allKp,DMol3,V,PBE,3.53654404537951,0.000753863503779318,39.0,1.0,0.06500824957952668,-0.06500824957952668,dB,fcc,3.534245 +17,Tetra,allKp,DMol3,V,PBE,3.53654404537951,0.000753863503779318,41.0,1.0,0.10139970924990904,-0.10139970924990904,dB,fcc,3.5329580000000003 +18,Tetra,allKp,DMol3,V,PBE,3.53654404537951,0.000753863503779318,43.0,1.0,0.1221235919889792,0.1221235919889792,dB,fcc,3.540863 +19,Tetra,allKp,DMol3,V,PBE,3.53654404537951,0.000753863503779318,45.0,1.0,0.053101406242731915,0.053101406242731915,dB,fcc,3.538422 +20,Tetra,allKp,DMol3,V,PBE,3.53654404537951,0.000753863503779318,47.0,1.0,0.0336499521634678,-0.0336499521634678,dB,fcc,3.535354 +21,Tetra,allKp,DMol3,V,PBE,3.53654404537951,0.000753863503779318,49.0,1.0,0.08095602211573054,-0.08095602211573054,dB,fcc,3.5336809999999996 +22,Tetra,allKp,DMol3,V,PBE,3.53654404537951,0.000753863503779318,51.0,1.0,0.09017406085120702,-0.09017406085120702,dB,fcc,3.5333550000000002 +23,Tetra,allKp,DMol3,V,PBE,3.53654404537951,0.000753863503779318,53.0,1.0,0.020558075063697664,-0.020558075063697664,dB,fcc,3.5358169999999998 +24,Tetra,allKp,DMol3,V,PBE,3.53654404537951,0.000753863503779318,55.0,1.0,0.028670775974496156,0.028670775974496156,dB,fcc,3.537558 +25,Tetra,allKp,DMol3,V,PBE,3.53654404537951,0.000753863503779318,57.0,1.0,0.013175422517321593,0.013175422517321593,dB,fcc,3.53701 +26,Tetra,allKp,DMol3,V,PBE,3.53654404537951,0.000753863503779318,59.0,1.0,0.02301810380597762,-0.02301810380597762,dB,fcc,3.5357300000000005 +0,Tetra,allKp,DMol3,W,PBE,303.565320245292,0.0047788742871596,9.0,1.0,0.8679661573868067,-0.8679661573868067,B,bcc,300.930476 +1,Tetra,allKp,DMol3,W,PBE,303.565320245292,0.0047788742871596,11.0,1.0,0.16378476774166972,0.16378476774166972,B,bcc,304.062514 +2,Tetra,allKp,DMol3,W,PBE,303.565320245292,0.0047788742871596,13.0,1.0,0.030598934895768426,0.030598934895768426,B,bcc,303.658208 +3,Tetra,allKp,DMol3,W,PBE,303.565320245292,0.0047788742871596,15.0,1.0,0.0049553600838883405,0.0049553600838883405,B,bcc,303.580363 +4,Tetra,allKp,DMol3,W,PBE,303.565320245292,0.0047788742871596,17.0,1.0,0.056730869373638075,-0.056730869373638075,B,bcc,303.393105 +5,Tetra,allKp,DMol3,W,PBE,303.565320245292,0.0047788742871596,19.0,1.0,0.054322491501584684,-0.054322491501584684,B,bcc,303.400416 +6,Tetra,allKp,DMol3,W,PBE,303.565320245292,0.0047788742871596,21.0,1.0,0.010304126532877432,0.010304126532877432,B,bcc,303.5966 +7,Tetra,allKp,DMol3,W,PBE,303.565320245292,0.0047788742871596,23.0,1.0,0.010363254032638559,-0.010363254032638559,B,bcc,303.533861 +8,Tetra,allKp,DMol3,W,PBE,303.565320245292,0.0047788742871596,25.0,1.0,0.0028485616489516887,-0.0028485616489516887,B,bcc,303.556673 +9,Tetra,allKp,DMol3,W,PBE,303.565320245292,0.0047788742871596,27.0,1.0,0.0076491758917805065,-0.0076491758917805065,B,bcc,303.5421 +10,Tetra,allKp,DMol3,W,PBE,303.565320245292,0.0047788742871596,29.0,1.0,0.008631501540015983,-0.008631501540015983,B,bcc,303.5391180000001 +11,Tetra,allKp,DMol3,W,PBE,303.565320245292,0.0047788742871596,31.0,1.0,0.0107048609062955,-0.0107048609062955,B,bcc,303.532824 +12,Tetra,allKp,DMol3,W,PBE,303.565320245292,0.0047788742871596,33.0,1.0,0.008295165360672992,-0.008295165360672992,B,bcc,303.540139 +13,Tetra,allKp,DMol3,W,PBE,303.565320245292,0.0047788742871596,35.0,1.0,0.002424270758626194,-0.002424270758626194,B,bcc,303.557961 +14,Tetra,allKp,DMol3,W,PBE,303.565320245292,0.0047788742871596,37.0,1.0,0.0004044449830453123,0.0004044449830453123,B,bcc,303.566548 +15,Tetra,allKp,DMol3,W,PBE,303.565320245292,0.0047788742871596,39.0,1.0,0.004533207311328257,-0.004533207311328257,B,bcc,303.551559 +16,Tetra,allKp,DMol3,W,PBE,303.565320245292,0.0047788742871596,41.0,1.0,0.012347341014366455,-0.012347341014366455,B,bcc,303.527838 +17,Tetra,allKp,DMol3,W,PBE,303.565320245292,0.0047788742871596,43.0,1.0,0.002424767987999034,0.002424767987999034,B,bcc,303.572681 +18,Tetra,allKp,DMol3,W,PBE,303.565320245292,0.0047788742871596,45.0,1.0,0.0020624077555722034,0.0020624077555722034,B,bcc,303.571581 +19,Tetra,allKp,DMol3,W,PBE,303.565320245292,0.0047788742871596,47.0,1.0,0.005641370785752196,-0.005641370785752196,B,bcc,303.548195 +20,Tetra,allKp,DMol3,W,PBE,303.565320245292,0.0047788742871596,49.0,1.0,0.0038206753270264467,-0.0038206753270264467,B,bcc,303.553722 +21,Tetra,allKp,DMol3,W,PBE,303.565320245292,0.0047788742871596,51.0,1.0,0.00684539501259211,-0.00684539501259211,B,bcc,303.54454 +22,Tetra,allKp,DMol3,W,PBE,303.565320245292,0.0047788742871596,53.0,1.0,0.000545597662690432,-0.000545597662690432,B,bcc,303.563664 +23,Tetra,allKp,DMol3,W,PBE,303.565320245292,0.0047788742871596,55.0,1.0,0.0012390233802024818,-0.0012390233802024818,B,bcc,303.561559 +24,Tetra,allKp,DMol3,W,PBE,303.565320245292,0.0047788742871596,57.0,1.0,0.005055006046012407,-0.005055006046012407,B,bcc,303.549975 +25,Tetra,allKp,DMol3,W,PBE,303.565320245292,0.0047788742871596,59.0,1.0,0.0016176929248691,0.0016176929248691,B,bcc,303.570231 +0,Tetra,allKp,DMol3,W,PBE,-11.330237657549699,4.37827966580831e-06,9.0,1.0,0.03118785021552089,-0.03118785021552089,E0,bcc,-11.326704 +1,Tetra,allKp,DMol3,W,PBE,-11.330237657549699,4.37827966580831e-06,11.0,1.0,0.030181693032895637,-0.030181693032895637,E0,bcc,-11.326818 +2,Tetra,allKp,DMol3,W,PBE,-11.330237657549699,4.37827966580831e-06,13.0,1.0,0.008187450058304001,-0.008187450058304001,E0,bcc,-11.329310000000001 +3,Tetra,allKp,DMol3,W,PBE,-11.330237657549699,4.37827966580831e-06,15.0,1.0,0.0099791159185854,-0.0099791159185854,E0,bcc,-11.329107 +4,Tetra,allKp,DMol3,W,PBE,-11.330237657549699,4.37827966580831e-06,17.0,1.0,0.007269552277660119,-0.007269552277660119,E0,bcc,-11.329414 +5,Tetra,allKp,DMol3,W,PBE,-11.330237657549699,4.37827966580831e-06,19.0,1.0,0.0037656540188711453,-0.0037656540188711453,E0,bcc,-11.329811 +6,Tetra,allKp,DMol3,W,PBE,-11.330237657549699,4.37827966580831e-06,21.0,1.0,0.004754159321096988,-0.004754159321096988,E0,bcc,-11.329699 +7,Tetra,allKp,DMol3,W,PBE,-11.330237657549699,4.37827966580831e-06,23.0,1.0,0.001153175720119098,-0.001153175720119098,E0,bcc,-11.330107 +8,Tetra,allKp,DMol3,W,PBE,-11.330237657549699,4.37827966580831e-06,25.0,1.0,0.0030860566235800984,-0.0030860566235800984,E0,bcc,-11.329888 +9,Tetra,allKp,DMol3,W,PBE,-11.330237657549699,4.37827966580831e-06,27.0,1.0,0.0011178719593202783,-0.0011178719593202783,E0,bcc,-11.330111 +10,Tetra,allKp,DMol3,W,PBE,-11.330237657549699,4.37827966580831e-06,29.0,1.0,0.001073742258329593,-0.001073742258329593,E0,bcc,-11.330116 +11,Tetra,allKp,DMol3,W,PBE,-11.330237657549699,4.37827966580831e-06,31.0,1.0,0.0017180358928218194,-0.0017180358928218194,E0,bcc,-11.330043 +12,Tetra,allKp,DMol3,W,PBE,-11.330237657549699,4.37827966580831e-06,33.0,1.0,0.0006412711886146057,-0.0006412711886146057,E0,bcc,-11.330165 +13,Tetra,allKp,DMol3,W,PBE,-11.330237657549699,4.37827966580831e-06,35.0,1.0,0.0009590050357569471,-0.0009590050357569471,E0,bcc,-11.330129 +14,Tetra,allKp,DMol3,W,PBE,-11.330237657549699,4.37827966580831e-06,37.0,1.0,0.00038531892284668167,-0.00038531892284668167,E0,bcc,-11.330194 +15,Tetra,allKp,DMol3,W,PBE,-11.330237657549699,4.37827966580831e-06,39.0,1.0,0.0004824042650355962,-0.0004824042650355962,E0,bcc,-11.330183 +16,Tetra,allKp,DMol3,W,PBE,-11.330237657549699,4.37827966580831e-06,41.0,1.0,0.0007471824709953861,-0.0007471824709953861,E0,bcc,-11.330153 +17,Tetra,allKp,DMol3,W,PBE,-11.330237657549699,4.37827966580831e-06,43.0,1.0,0.00022645199928335,-0.00022645199928335,E0,bcc,-11.330212 +18,Tetra,allKp,DMol3,W,PBE,-11.330237657549699,4.37827966580831e-06,45.0,1.0,0.00043827456404491077,-0.00043827456404491077,E0,bcc,-11.330188 +19,Tetra,allKp,DMol3,W,PBE,-11.330237657549699,4.37827966580831e-06,47.0,1.0,0.00030588546107285485,-0.00030588546107285485,E0,bcc,-11.330203 +20,Tetra,allKp,DMol3,W,PBE,-11.330237657549699,4.37827966580831e-06,49.0,1.0,0.00024410387968275976,-0.00024410387968275976,E0,bcc,-11.330210000000001 +21,Tetra,allKp,DMol3,W,PBE,-11.330237657549699,4.37827966580831e-06,51.0,1.0,0.00036766704244727184,-0.00036766704244727184,E0,bcc,-11.330196 +22,Tetra,allKp,DMol3,W,PBE,-11.330237657549699,4.37827966580831e-06,53.0,1.0,0.0001381925973019794,-0.0001381925973019794,E0,bcc,-11.330222000000001 +23,Tetra,allKp,DMol3,W,PBE,-11.330237657549699,4.37827966580831e-06,55.0,1.0,0.00021762605907580616,-0.00021762605907580616,E0,bcc,-11.330213 +24,Tetra,allKp,DMol3,W,PBE,-11.330237657549699,4.37827966580831e-06,57.0,1.0,0.00023527793947521593,-0.00023527793947521593,E0,bcc,-11.330211 +25,Tetra,allKp,DMol3,W,PBE,-11.330237657549699,4.37827966580831e-06,59.0,1.0,0.00012054071690256962,-0.00012054071690256962,E0,bcc,-11.330224000000001 +0,Tetra,allKp,DMol3,W,PBE,16.2835905654923,9.35093801522371e-06,9.0,1.0,0.08419171713118477,0.08419171713118477,v0,bcc,16.2973 +1,Tetra,allKp,DMol3,W,PBE,16.2835905654923,9.35093801522371e-06,11.0,1.0,0.0019002842552094687,0.0019002842552094687,v0,bcc,16.2839 +2,Tetra,allKp,DMol3,W,PBE,16.2835905654923,9.35093801522371e-06,13.0,1.0,0.020937854547410917,0.020937854547410917,v0,bcc,16.287 +3,Tetra,allKp,DMol3,W,PBE,16.2835905654923,9.35093801522371e-06,15.0,1.0,0.011112011815952809,0.011112011815952809,v0,bcc,16.2854 +4,Tetra,allKp,DMol3,W,PBE,16.2835905654923,9.35093801522371e-06,17.0,1.0,0.014796702840241418,0.014796702840241418,v0,bcc,16.285999999999998 +5,Tetra,allKp,DMol3,W,PBE,16.2835905654923,9.35093801522371e-06,19.0,1.0,0.0006720539137799326,0.0006720539137799326,v0,bcc,16.2837 +6,Tetra,allKp,DMol3,W,PBE,16.2835905654923,9.35093801522371e-06,21.0,1.0,0.0037426297673537733,0.0037426297673537733,v0,bcc,16.2842 +7,Tetra,allKp,DMol3,W,PBE,16.2835905654923,9.35093801522371e-06,23.0,1.0,0.0037426297673537733,0.0037426297673537733,v0,bcc,16.2842 +8,Tetra,allKp,DMol3,W,PBE,16.2835905654923,9.35093801522371e-06,25.0,1.0,0.001286169084494701,0.001286169084494701,v0,bcc,16.2838 +9,Tetra,allKp,DMol3,W,PBE,16.2835905654923,9.35093801522371e-06,27.0,1.0,0.000556176427649604,-0.000556176427649604,v0,bcc,16.2835 +10,Tetra,allKp,DMol3,W,PBE,16.2835905654923,9.35093801522371e-06,29.0,1.0,5.79387430651643e-05,5.79387430651643e-05,v0,bcc,16.2836 +11,Tetra,allKp,DMol3,W,PBE,16.2835905654923,9.35093801522371e-06,31.0,1.0,0.001286169084494701,0.001286169084494701,v0,bcc,16.2838 +12,Tetra,allKp,DMol3,W,PBE,16.2835905654923,9.35093801522371e-06,33.0,1.0,0.0006720539137799326,0.0006720539137799326,v0,bcc,16.2837 +13,Tetra,allKp,DMol3,W,PBE,16.2835905654923,9.35093801522371e-06,35.0,1.0,5.79387430651643e-05,5.79387430651643e-05,v0,bcc,16.2836 +14,Tetra,allKp,DMol3,W,PBE,16.2835905654923,9.35093801522371e-06,37.0,1.0,5.79387430651643e-05,5.79387430651643e-05,v0,bcc,16.2836 +15,Tetra,allKp,DMol3,W,PBE,16.2835905654923,9.35093801522371e-06,39.0,1.0,0.0006720539137799326,0.0006720539137799326,v0,bcc,16.2837 +16,Tetra,allKp,DMol3,W,PBE,16.2835905654923,9.35093801522371e-06,41.0,1.0,5.79387430651643e-05,5.79387430651643e-05,v0,bcc,16.2836 +17,Tetra,allKp,DMol3,W,PBE,16.2835905654923,9.35093801522371e-06,43.0,1.0,0.000556176427649604,-0.000556176427649604,v0,bcc,16.2835 +18,Tetra,allKp,DMol3,W,PBE,16.2835905654923,9.35093801522371e-06,45.0,1.0,5.79387430651643e-05,5.79387430651643e-05,v0,bcc,16.2836 +19,Tetra,allKp,DMol3,W,PBE,16.2835905654923,9.35093801522371e-06,47.0,1.0,5.79387430651643e-05,5.79387430651643e-05,v0,bcc,16.2836 +20,Tetra,allKp,DMol3,W,PBE,16.2835905654923,9.35093801522371e-06,49.0,1.0,5.79387430651643e-05,5.79387430651643e-05,v0,bcc,16.2836 +21,Tetra,allKp,DMol3,W,PBE,16.2835905654923,9.35093801522371e-06,51.0,1.0,5.79387430651643e-05,5.79387430651643e-05,v0,bcc,16.2836 +22,Tetra,allKp,DMol3,W,PBE,16.2835905654923,9.35093801522371e-06,53.0,1.0,5.79387430651643e-05,5.79387430651643e-05,v0,bcc,16.2836 +23,Tetra,allKp,DMol3,W,PBE,16.2835905654923,9.35093801522371e-06,55.0,1.0,5.79387430651643e-05,5.79387430651643e-05,v0,bcc,16.2836 +24,Tetra,allKp,DMol3,W,PBE,16.2835905654923,9.35093801522371e-06,57.0,1.0,5.79387430651643e-05,5.79387430651643e-05,v0,bcc,16.2836 +25,Tetra,allKp,DMol3,W,PBE,16.2835905654923,9.35093801522371e-06,59.0,1.0,5.79387430651643e-05,5.79387430651643e-05,v0,bcc,16.2836 +0,Tetra,allKp,DMol3,W,PBE,4.03655895531078,0.00025879038804448197,9.0,1.0,1.3840242624792525,-1.3840242624792525,dB,bcc,3.980692 +1,Tetra,allKp,DMol3,W,PBE,4.03655895531078,0.00025879038804448197,11.0,1.0,1.5374244592060458,1.5374244592060458,dB,bcc,4.098618 +2,Tetra,allKp,DMol3,W,PBE,4.03655895531078,0.00025879038804448197,13.0,1.0,0.44465980825488577,-0.44465980825488577,dB,bcc,4.01861 +3,Tetra,allKp,DMol3,W,PBE,4.03655895531078,0.00025879038804448197,15.0,1.0,0.226778421684546,0.226778421684546,dB,bcc,4.045713 +4,Tetra,allKp,DMol3,W,PBE,4.03655895531078,0.00025879038804448197,17.0,1.0,0.4396059987538081,-0.4396059987538081,dB,bcc,4.018814 +5,Tetra,allKp,DMol3,W,PBE,4.03655895531078,0.00025879038804448197,19.0,1.0,0.16685114137523405,0.16685114137523405,dB,bcc,4.043294 +6,Tetra,allKp,DMol3,W,PBE,4.03655895531078,0.00025879038804448197,21.0,1.0,0.012313574376652692,0.012313574376652692,dB,bcc,4.037056 +7,Tetra,allKp,DMol3,W,PBE,4.03655895531078,0.00025879038804448197,23.0,1.0,0.16345494724161702,-0.16345494724161702,dB,bcc,4.029961 +8,Tetra,allKp,DMol3,W,PBE,4.03655895531078,0.00025879038804448197,25.0,1.0,0.1006065991895531,0.1006065991895531,dB,bcc,4.04062 +9,Tetra,allKp,DMol3,W,PBE,4.03655895531078,0.00025879038804448197,27.0,1.0,0.01981996790032365,0.01981996790032365,dB,bcc,4.0373589999999995 +10,Tetra,allKp,DMol3,W,PBE,4.03655895531078,0.00025879038804448197,29.0,1.0,0.07075444012683718,0.07075444012683718,dB,bcc,4.039415 +11,Tetra,allKp,DMol3,W,PBE,4.03655895531078,0.00025879038804448197,31.0,1.0,0.009611040370643156,-0.009611040370643156,dB,bcc,4.0361709999999995 +12,Tetra,allKp,DMol3,W,PBE,4.03655895531078,0.00025879038804448197,33.0,1.0,0.0075548335638317594,-0.0075548335638317594,dB,bcc,4.0362540000000005 +13,Tetra,allKp,DMol3,W,PBE,4.03655895531078,0.00025879038804448197,35.0,1.0,0.056261898175222896,0.056261898175222896,dB,bcc,4.03883 +14,Tetra,allKp,DMol3,W,PBE,4.03655895531078,0.00025879038804448197,37.0,1.0,0.002404143982388592,0.002404143982388592,dB,bcc,4.036656 +15,Tetra,allKp,DMol3,W,PBE,4.03655895531078,0.00025879038804448197,39.0,1.0,0.039215463673511836,-0.039215463673511836,dB,bcc,4.034976 +16,Tetra,allKp,DMol3,W,PBE,4.03655895531078,0.00025879038804448197,41.0,1.0,0.018209685461250503,0.018209685461250503,dB,bcc,4.037294 +17,Tetra,allKp,DMol3,W,PBE,4.03655895531078,0.00025879038804448197,43.0,1.0,0.01845742122109776,0.01845742122109776,dB,bcc,4.037304 +18,Tetra,allKp,DMol3,W,PBE,4.03655895531078,0.00025879038804448197,45.0,1.0,0.019101534196727013,0.019101534196727013,dB,bcc,4.03733 +19,Tetra,allKp,DMol3,W,PBE,4.03655895531078,0.00025879038804448197,47.0,1.0,0.001611389550846583,0.001611389550846583,dB,bcc,4.036624 +20,Tetra,allKp,DMol3,W,PBE,4.03655895531078,0.00025879038804448197,49.0,1.0,0.018135364733327133,0.018135364733327133,dB,bcc,4.0372910000000015 +21,Tetra,allKp,DMol3,W,PBE,4.03655895531078,0.00025879038804448197,51.0,1.0,0.030571699878086007,0.030571699878086007,dB,bcc,4.037793 +22,Tetra,allKp,DMol3,W,PBE,4.03655895531078,0.00025879038804448197,53.0,1.0,0.01813315050975825,-0.01813315050975825,dB,bcc,4.035826999999999 +23,Tetra,allKp,DMol3,W,PBE,4.03655895531078,0.00025879038804448197,55.0,1.0,0.0031699106144165955,-0.0031699106144165955,dB,bcc,4.036430999999999 +24,Tetra,allKp,DMol3,W,PBE,4.03655895531078,0.00025879038804448197,57.0,1.0,0.0022059553745195923,0.0022059553745195923,dB,bcc,4.0366480000000005 +25,Tetra,allKp,DMol3,W,PBE,4.03655895531078,0.00025879038804448197,59.0,1.0,0.006987255539760768,0.006987255539760768,dB,bcc,4.036841000000001 +0,Tetra,allKp,DMol3,W,PBE,278.552753385065,0.00665394222580979,7.0,1.0,3.2692476647237516,-3.2692476647237516,B,fcc,269.44617400000004 +1,Tetra,allKp,DMol3,W,PBE,278.552753385065,0.00665394222580979,9.0,1.0,0.5949273862118934,0.5949273862118934,B,fcc,280.20994 +2,Tetra,allKp,DMol3,W,PBE,278.552753385065,0.00665394222580979,11.0,1.0,0.7787065784040096,0.7787065784040096,B,fcc,280.721862 +3,Tetra,allKp,DMol3,W,PBE,278.552753385065,0.00665394222580979,13.0,1.0,0.5403821598504046,-0.5403821598504046,B,fcc,277.047504 +4,Tetra,allKp,DMol3,W,PBE,278.552753385065,0.00665394222580979,15.0,1.0,0.12531607777088666,-0.12531607777088666,B,fcc,278.20368199999996 +5,Tetra,allKp,DMol3,W,PBE,278.552753385065,0.00665394222580979,17.0,1.0,0.24603225299577075,0.24603225299577075,B,fcc,279.238083 +6,Tetra,allKp,DMol3,W,PBE,278.552753385065,0.00665394222580979,19.0,1.0,0.05270801065535969,0.05270801065535969,B,fcc,278.699573 +7,Tetra,allKp,DMol3,W,PBE,278.552753385065,0.00665394222580979,21.0,1.0,0.235853211627316,0.235853211627316,B,fcc,279.209729 +8,Tetra,allKp,DMol3,W,PBE,278.552753385065,0.00665394222580979,23.0,1.0,0.15869072543465454,-0.15869072543465454,B,fcc,278.110716 +9,Tetra,allKp,DMol3,W,PBE,278.552753385065,0.00665394222580979,25.0,1.0,0.017903030739766543,-0.017903030739766543,B,fcc,278.502884 +10,Tetra,allKp,DMol3,W,PBE,278.552753385065,0.00665394222580979,27.0,1.0,0.016082549721947743,-0.016082549721947743,B,fcc,278.507955 +11,Tetra,allKp,DMol3,W,PBE,278.552753385065,0.00665394222580979,29.0,1.0,0.03048305358073073,-0.03048305358073073,B,fcc,278.467842 +12,Tetra,allKp,DMol3,W,PBE,278.552753385065,0.00665394222580979,31.0,1.0,0.05942299368916343,-0.05942299368916343,B,fcc,278.387229 +13,Tetra,allKp,DMol3,W,PBE,278.552753385065,0.00665394222580979,33.0,1.0,0.019569142434443184,-0.019569142434443184,B,fcc,278.498243 +14,Tetra,allKp,DMol3,W,PBE,278.552753385065,0.00665394222580979,35.0,1.0,0.031613539623945135,-0.031613539623945135,B,fcc,278.464693 +15,Tetra,allKp,DMol3,W,PBE,278.552753385065,0.00665394222580979,37.0,1.0,0.04973003618941736,-0.04973003618941736,B,fcc,278.414229 +16,Tetra,allKp,DMol3,W,PBE,278.552753385065,0.00665394222580979,39.0,1.0,0.0072939092570678,-0.0072939092570678,B,fcc,278.53243599999996 +17,Tetra,allKp,DMol3,W,PBE,278.552753385065,0.00665394222580979,41.0,1.0,0.023118200873053676,-0.023118200873053676,B,fcc,278.488357 +18,Tetra,allKp,DMol3,W,PBE,278.552753385065,0.00665394222580979,43.0,1.0,0.018962794093070258,-0.018962794093070258,B,fcc,278.499932 +19,Tetra,allKp,DMol3,W,PBE,278.552753385065,0.00665394222580979,45.0,1.0,0.0005788437002919423,-0.0005788437002919423,B,fcc,278.55114100000003 +20,Tetra,allKp,DMol3,W,PBE,278.552753385065,0.00665394222580979,47.0,1.0,0.02403580084970639,-0.02403580084970639,B,fcc,278.485801 +21,Tetra,allKp,DMol3,W,PBE,278.552753385065,0.00665394222580979,49.0,1.0,0.008637640365268909,-0.008637640365268909,B,fcc,278.52869300000003 +22,Tetra,allKp,DMol3,W,PBE,278.552753385065,0.00665394222580979,51.0,1.0,0.010536383039944029,-0.010536383039944029,B,fcc,278.523404 +23,Tetra,allKp,DMol3,W,PBE,278.552753385065,0.00665394222580979,53.0,1.0,0.008461372138160306,-0.008461372138160306,B,fcc,278.529184 +24,Tetra,allKp,DMol3,W,PBE,278.552753385065,0.00665394222580979,55.0,1.0,0.0056593894238736965,-0.0056593894238736965,B,fcc,278.536989 +25,Tetra,allKp,DMol3,W,PBE,278.552753385065,0.00665394222580979,57.0,1.0,0.003715053949120236,-0.003715053949120236,B,fcc,278.542405 +26,Tetra,allKp,DMol3,W,PBE,278.552753385065,0.00665394222580979,59.0,1.0,0.0061627052170033685,-0.0061627052170033685,B,fcc,278.535587 +0,Tetra,allKp,DMol3,W,PBE,-10.7375500236719,3.6933581538752885e-06,7.0,1.0,0.13902634808677009,-0.13902634808677009,E0,fcc,-10.722622 +1,Tetra,allKp,DMol3,W,PBE,-10.7375500236719,3.6933581538752885e-06,9.0,1.0,0.040763268328905734,0.040763268328905734,E0,fcc,-10.741927 +2,Tetra,allKp,DMol3,W,PBE,-10.7375500236719,3.6933581538752885e-06,11.0,1.0,0.040437309428381016,0.040437309428381016,E0,fcc,-10.741892 +3,Tetra,allKp,DMol3,W,PBE,-10.7375500236719,3.6933581538752885e-06,13.0,1.0,0.0070874982675091435,-0.0070874982675091435,E0,fcc,-10.736789 +4,Tetra,allKp,DMol3,W,PBE,-10.7375500236719,3.6933581538752885e-06,15.0,1.0,0.008083560273854191,0.008083560273854191,E0,fcc,-10.738418 +5,Tetra,allKp,DMol3,W,PBE,-10.7375500236719,3.6933581538752885e-06,17.0,1.0,0.005345505509479738,0.005345505509479738,E0,fcc,-10.738124000000001 +6,Tetra,allKp,DMol3,W,PBE,-10.7375500236719,3.6933581538752885e-06,19.0,1.0,0.0002512335499240107,0.0002512335499240107,E0,fcc,-10.737577 +7,Tetra,allKp,DMol3,W,PBE,-10.7375500236719,3.6933581538752885e-06,21.0,1.0,0.0059508577533137,0.0059508577533137,E0,fcc,-10.738189 +8,Tetra,allKp,DMol3,W,PBE,-10.7375500236719,3.6933581538752885e-06,23.0,1.0,0.002328498319914596,-0.002328498319914596,E0,fcc,-10.7373 +9,Tetra,allKp,DMol3,W,PBE,-10.7375500236719,3.6933581538752885e-06,25.0,1.0,0.00048406133601781377,0.00048406133601781377,E0,fcc,-10.737602 +10,Tetra,allKp,DMol3,W,PBE,-10.7375500236719,3.6933581538752885e-06,27.0,1.0,0.00029779910715600603,0.00029779910715600603,E0,fcc,-10.737582000000002 +11,Tetra,allKp,DMol3,W,PBE,-10.7375500236719,3.6933581538752885e-06,29.0,1.0,0.00042862358545136566,-0.00042862358545136566,E0,fcc,-10.737504 +12,Tetra,allKp,DMol3,W,PBE,-10.7375500236719,3.6933581538752885e-06,31.0,1.0,0.0004938153655563071,-0.0004938153655563071,E0,fcc,-10.737497 +13,Tetra,allKp,DMol3,W,PBE,-10.7375500236719,3.6933581538752885e-06,33.0,1.0,0.00019579579935756256,-0.00019579579935756256,E0,fcc,-10.737528999999999 +14,Tetra,allKp,DMol3,W,PBE,-10.7375500236719,3.6933581538752885e-06,35.0,1.0,0.0003261793595674454,-0.0003261793595674454,E0,fcc,-10.737515 +15,Tetra,allKp,DMol3,W,PBE,-10.7375500236719,3.6933581538752885e-06,37.0,1.0,0.0005590071456612483,-0.0005590071456612483,E0,fcc,-10.73749 +16,Tetra,allKp,DMol3,W,PBE,-10.7375500236719,3.6933581538752885e-06,39.0,1.0,7.472535060069625e-05,-7.472535060069625e-05,E0,fcc,-10.737542 +17,Tetra,allKp,DMol3,W,PBE,-10.7375500236719,3.6933581538752885e-06,41.0,1.0,0.000260987579462504,-0.000260987579462504,E0,fcc,-10.737522 +18,Tetra,allKp,DMol3,W,PBE,-10.7375500236719,3.6933581538752885e-06,43.0,1.0,0.0002423613565730145,-0.0002423613565730145,E0,fcc,-10.737524 +19,Tetra,allKp,DMol3,W,PBE,-10.7375500236719,3.6933581538752885e-06,45.0,1.0,1.884668193222789e-05,-1.884668193222789e-05,E0,fcc,-10.737548 +20,Tetra,allKp,DMol3,W,PBE,-10.7375500236719,3.6933581538752885e-06,47.0,1.0,0.000251674468026031,-0.000251674468026031,E0,fcc,-10.737523 +21,Tetra,allKp,DMol3,W,PBE,-10.7375500236719,3.6933581538752885e-06,49.0,1.0,4.6786016258190367e-05,-4.6786016258190367e-05,E0,fcc,-10.737544999999999 +22,Tetra,allKp,DMol3,W,PBE,-10.7375500236719,3.6933581538752885e-06,51.0,1.0,0.00011197779636313176,-0.00011197779636313176,E0,fcc,-10.737538 +23,Tetra,allKp,DMol3,W,PBE,-10.7375500236719,3.6933581538752885e-06,53.0,1.0,9.335157349018571e-05,-9.335157349018571e-05,E0,fcc,-10.73754 +24,Tetra,allKp,DMol3,W,PBE,-10.7375500236719,3.6933581538752885e-06,55.0,1.0,2.815979338524432e-05,-2.815979338524432e-05,E0,fcc,-10.737547 +25,Tetra,allKp,DMol3,W,PBE,-10.7375500236719,3.6933581538752885e-06,57.0,1.0,3.7472904821717344e-05,-3.7472904821717344e-05,E0,fcc,-10.737546 +26,Tetra,allKp,DMol3,W,PBE,-10.7375500236719,3.6933581538752885e-06,59.0,1.0,5.6099127711206796e-05,-5.6099127711206796e-05,E0,fcc,-10.737544 +0,Tetra,allKp,DMol3,W,PBE,16.575679697021698,6.082468961998841e-05,7.0,1.0,0.11993292211883624,-0.11993292211883624,v0,fcc,16.5558 +1,Tetra,allKp,DMol3,W,PBE,16.575679697021698,6.082468961998841e-05,9.0,1.0,0.166989815969196,-0.166989815969196,v0,fcc,16.548 +2,Tetra,allKp,DMol3,W,PBE,16.575679697021698,6.082468961998841e-05,11.0,1.0,0.07890896337752333,-0.07890896337752333,v0,fcc,16.5626 +3,Tetra,allKp,DMol3,W,PBE,16.575679697021698,6.082468961998841e-05,13.0,1.0,0.04114644529193485,0.04114644529193485,v0,fcc,16.5825 +4,Tetra,allKp,DMol3,W,PBE,16.575679697021698,6.082468961998841e-05,15.0,1.0,0.052364048897841436,-0.052364048897841436,v0,fcc,16.567 +5,Tetra,allKp,DMol3,W,PBE,16.575679697021698,6.082468961998841e-05,17.0,1.0,0.0007257800615223316,0.0007257800615223316,v0,fcc,16.5758 +6,Tetra,allKp,DMol3,W,PBE,16.575679697021698,6.082468961998841e-05,19.0,1.0,0.02702572143996036,-0.02702572143996036,v0,fcc,16.5712 +7,Tetra,allKp,DMol3,W,PBE,16.575679697021698,6.082468961998841e-05,21.0,1.0,0.008926916112905497,-0.008926916112905497,v0,fcc,16.5742 +8,Tetra,allKp,DMol3,W,PBE,16.575679697021698,6.082468961998841e-05,23.0,1.0,0.00374224761602433,0.00374224761602433,v0,fcc,16.5763 +9,Tetra,allKp,DMol3,W,PBE,16.575679697021698,6.082468961998841e-05,25.0,1.0,0.016769731754632127,-0.016769731754632127,v0,fcc,16.5729 +10,Tetra,allKp,DMol3,W,PBE,16.575679697021698,6.082468961998841e-05,27.0,1.0,0.0071170355802042985,-0.0071170355802042985,v0,fcc,16.5745 +11,Tetra,allKp,DMol3,W,PBE,16.575679697021698,6.082468961998841e-05,29.0,1.0,0.007720329091104697,-0.007720329091104697,v0,fcc,16.5744 +12,Tetra,allKp,DMol3,W,PBE,16.575679697021698,6.082468961998841e-05,31.0,1.0,0.00012248655062193175,0.00012248655062193175,v0,fcc,16.5757 +13,Tetra,allKp,DMol3,W,PBE,16.575679697021698,6.082468961998841e-05,33.0,1.0,0.010133503134706295,-0.010133503134706295,v0,fcc,16.574 +14,Tetra,allKp,DMol3,W,PBE,16.575679697021698,6.082468961998841e-05,35.0,1.0,0.0013290735724227312,0.0013290735724227312,v0,fcc,16.5759 +15,Tetra,allKp,DMol3,W,PBE,16.575679697021698,6.082468961998841e-05,37.0,1.0,0.004100568025702299,-0.004100568025702299,v0,fcc,16.575 +16,Tetra,allKp,DMol3,W,PBE,16.575679697021698,6.082468961998841e-05,39.0,1.0,0.0028939810039015,-0.0028939810039015,v0,fcc,16.5752 +17,Tetra,allKp,DMol3,W,PBE,16.575679697021698,6.082468961998841e-05,41.0,1.0,0.0007257800615223316,0.0007257800615223316,v0,fcc,16.5758 +18,Tetra,allKp,DMol3,W,PBE,16.575679697021698,6.082468961998841e-05,43.0,1.0,0.0028939810039015,-0.0028939810039015,v0,fcc,16.5752 +19,Tetra,allKp,DMol3,W,PBE,16.575679697021698,6.082468961998841e-05,45.0,1.0,0.000480806960278468,-0.000480806960278468,v0,fcc,16.5756 +20,Tetra,allKp,DMol3,W,PBE,16.575679697021698,6.082468961998841e-05,47.0,1.0,0.000480806960278468,-0.000480806960278468,v0,fcc,16.5756 +21,Tetra,allKp,DMol3,W,PBE,16.575679697021698,6.082468961998841e-05,49.0,1.0,0.0010841004711788676,-0.0010841004711788676,v0,fcc,16.5755 +22,Tetra,allKp,DMol3,W,PBE,16.575679697021698,6.082468961998841e-05,51.0,1.0,0.000480806960278468,-0.000480806960278468,v0,fcc,16.5756 +23,Tetra,allKp,DMol3,W,PBE,16.575679697021698,6.082468961998841e-05,53.0,1.0,0.00012248655062193175,0.00012248655062193175,v0,fcc,16.5757 +24,Tetra,allKp,DMol3,W,PBE,16.575679697021698,6.082468961998841e-05,55.0,1.0,0.0016873939821007008,-0.0016873939821007008,v0,fcc,16.5754 +25,Tetra,allKp,DMol3,W,PBE,16.575679697021698,6.082468961998841e-05,57.0,1.0,0.000480806960278468,-0.000480806960278468,v0,fcc,16.5756 +26,Tetra,allKp,DMol3,W,PBE,16.575679697021698,6.082468961998841e-05,59.0,1.0,0.000480806960278468,-0.000480806960278468,v0,fcc,16.5756 +0,Tetra,allKp,DMol3,W,PBE,3.97890567884876,0.00107793036711391,7.0,1.0,14.925075555462346,-14.925075555462346,dB,fcc,3.3850510000000003 +1,Tetra,allKp,DMol3,W,PBE,3.97890567884876,0.00107793036711391,9.0,1.0,3.5684264119656586,3.5684264119656586,dB,fcc,4.12089 +2,Tetra,allKp,DMol3,W,PBE,3.97890567884876,0.00107793036711391,11.0,1.0,2.7765252576483617,2.7765252576483617,dB,fcc,4.0893809999999995 +3,Tetra,allKp,DMol3,W,PBE,3.97890567884876,0.00107793036711391,13.0,1.0,2.9813895684776,-2.9813895684776,dB,fcc,3.8602790000000002 +4,Tetra,allKp,DMol3,W,PBE,3.97890567884876,0.00107793036711391,15.0,1.0,1.2250433934725014,1.2250433934725014,dB,fcc,4.027648999999999 +5,Tetra,allKp,DMol3,W,PBE,3.97890567884876,0.00107793036711391,17.0,1.0,0.421581271463916,0.421581271463916,dB,fcc,3.99568 +6,Tetra,allKp,DMol3,W,PBE,3.97890567884876,0.00107793036711391,19.0,1.0,0.44540691792342224,0.44540691792342224,dB,fcc,3.996628 +7,Tetra,allKp,DMol3,W,PBE,3.97890567884876,0.00107793036711391,21.0,1.0,0.05454567980280008,0.05454567980280008,dB,fcc,3.9810760000000003 +8,Tetra,allKp,DMol3,W,PBE,3.97890567884876,0.00107793036711391,23.0,1.0,0.7213209149773999,-0.7213209149773999,dB,fcc,3.9502050000000004 +9,Tetra,allKp,DMol3,W,PBE,3.97890567884876,0.00107793036711391,25.0,1.0,0.4956971273806951,0.4956971273806951,dB,fcc,3.998629 +10,Tetra,allKp,DMol3,W,PBE,3.97890567884876,0.00107793036711391,27.0,1.0,0.413614256772288,0.413614256772288,dB,fcc,3.9953629999999998 +11,Tetra,allKp,DMol3,W,PBE,3.97890567884876,0.00107793036711391,29.0,1.0,0.22283315732696324,0.22283315732696324,dB,fcc,3.987772 +12,Tetra,allKp,DMol3,W,PBE,3.97890567884876,0.00107793036711391,31.0,1.0,0.2394296225568228,-0.2394296225568228,dB,fcc,3.969379 +13,Tetra,allKp,DMol3,W,PBE,3.97890567884876,0.00107793036711391,33.0,1.0,0.5910499782956687,0.5910499782956687,dB,fcc,4.002423 +14,Tetra,allKp,DMol3,W,PBE,3.97890567884876,0.00107793036711391,35.0,1.0,0.23596133224942045,-0.23596133224942045,dB,fcc,3.9695169999999997 +15,Tetra,allKp,DMol3,W,PBE,3.97890567884876,0.00107793036711391,37.0,1.0,0.12519324541218804,0.12519324541218804,dB,fcc,3.983887 +16,Tetra,allKp,DMol3,W,PBE,3.97890567884876,0.00107793036711391,39.0,1.0,0.10657003441376847,0.10657003441376847,dB,fcc,3.983146 +17,Tetra,allKp,DMol3,W,PBE,3.97890567884876,0.00107793036711391,41.0,1.0,0.1923815105608196,-0.1923815105608196,dB,fcc,3.971251 +18,Tetra,allKp,DMol3,W,PBE,3.97890567884876,0.00107793036711391,43.0,1.0,0.09292306603031412,0.09292306603031412,dB,fcc,3.9826029999999997 +19,Tetra,allKp,DMol3,W,PBE,3.97890567884876,0.00107793036711391,45.0,1.0,0.04213919565051826,-0.04213919565051826,dB,fcc,3.977229 +20,Tetra,allKp,DMol3,W,PBE,3.97890567884876,0.00107793036711391,47.0,1.0,0.04759295649620073,-0.04759295649620073,dB,fcc,3.977012 +21,Tetra,allKp,DMol3,W,PBE,3.97890567884876,0.00107793036711391,49.0,1.0,0.034816637112168515,0.034816637112168515,dB,fcc,3.9802910000000002 +22,Tetra,allKp,DMol3,W,PBE,3.97890567884876,0.00107793036711391,51.0,1.0,0.0061655432684521155,0.0061655432684521155,dB,fcc,3.9791510000000003 +23,Tetra,allKp,DMol3,W,PBE,3.97890567884876,0.00107793036711391,53.0,1.0,0.05804809249532247,-0.05804809249532247,dB,fcc,3.976596 +24,Tetra,allKp,DMol3,W,PBE,3.97890567884876,0.00107793036711391,55.0,1.0,0.08020600156985369,0.08020600156985369,dB,fcc,3.982097 +25,Tetra,allKp,DMol3,W,PBE,3.97890567884876,0.00107793036711391,57.0,1.0,0.0013993508078250293,-0.0013993508078250293,dB,fcc,3.97885 +26,Tetra,allKp,DMol3,W,PBE,3.97890567884876,0.00107793036711391,59.0,1.0,0.0024046523461965395,-0.0024046523461965395,dB,fcc,3.9788099999999997 +0,Tetra,allKp,DMol3,Y,PBE,39.21544094692771,0.00019291574277116293,7.0,1.0,0.9469944595928096,0.9469944595928096,B,hcp,39.586809 +1,Tetra,allKp,DMol3,Y,PBE,39.21544094692771,0.00019291574277116293,9.0,1.0,0.15188901486106265,-0.15188901486106265,B,hcp,39.155877000000004 +2,Tetra,allKp,DMol3,Y,PBE,39.21544094692771,0.00019291574277116293,11.0,1.0,0.08228377942091841,-0.08228377942091841,B,hcp,39.183173 +3,Tetra,allKp,DMol3,Y,PBE,39.21544094692771,0.00019291574277116293,13.0,1.0,0.05343571962037029,0.05343571962037029,B,hcp,39.236396 +4,Tetra,allKp,DMol3,Y,PBE,39.21544094692771,0.00019291574277116293,15.0,1.0,0.041983597977572805,0.041983597977572805,B,hcp,39.231905 +5,Tetra,allKp,DMol3,Y,PBE,39.21544094692771,0.00019291574277116293,17.0,1.0,0.021733650628179405,-0.021733650628179405,B,hcp,39.206918 +6,Tetra,allKp,DMol3,Y,PBE,39.21544094692771,0.00019291574277116293,19.0,1.0,0.015486111544501172,-0.015486111544501172,B,hcp,39.209368 +7,Tetra,allKp,DMol3,Y,PBE,39.21544094692771,0.00019291574277116293,21.0,1.0,0.0014533737577401538,-0.0014533737577401538,B,hcp,39.214871 +8,Tetra,allKp,DMol3,Y,PBE,39.21544094692771,0.00019291574277116293,23.0,1.0,0.012796115385,0.012796115385,B,hcp,39.22045900000001 +9,Tetra,allKp,DMol3,Y,PBE,39.21544094692771,0.00019291574277116293,25.0,1.0,0.009840376225603494,-0.009840376225603494,B,hcp,39.211582 +10,Tetra,allKp,DMol3,Y,PBE,39.21544094692771,0.00019291574277116293,27.0,1.0,0.01506535891232769,-0.01506535891232769,B,hcp,39.209533 +11,Tetra,allKp,DMol3,Y,PBE,39.21544094692771,0.00019291574277116293,29.0,1.0,0.009654225061068005,-0.009654225061068005,B,hcp,39.211655 +12,Tetra,allKp,DMol3,Y,PBE,39.21544094692771,0.00019291574277116293,31.0,1.0,0.005696870973136097,0.005696870973136097,B,hcp,39.217675 +13,Tetra,allKp,DMol3,Y,PBE,39.21544094692771,0.00019291574277116293,33.0,1.0,0.005949051882053268,-0.005949051882053268,B,hcp,39.213108 +14,Tetra,allKp,DMol3,Y,PBE,39.21544094692771,0.00019291574277116293,35.0,1.0,0.003531636759056086,-0.003531636759056086,B,hcp,39.214056 +15,Tetra,allKp,DMol3,Y,PBE,39.21544094692771,0.00019291574277116293,37.0,1.0,0.0011065715882025236,-0.0011065715882025236,B,hcp,39.215007 +16,Tetra,allKp,DMol3,Y,PBE,39.21544094692771,0.00019291574277116293,39.0,1.0,0.0004996677914935517,-0.0004996677914935517,B,hcp,39.215245 +17,Tetra,allKp,DMol3,Y,PBE,39.21544094692771,0.00019291574277116293,41.0,1.0,0.004651093762215121,-0.004651093762215121,B,hcp,39.213617 +18,Tetra,allKp,DMol3,Y,PBE,39.21544094692771,0.00019291574277116293,43.0,1.0,0.004651093762215121,-0.004651093762215121,B,hcp,39.213617 +19,Tetra,allKp,DMol3,Y,PBE,39.21544094692771,0.00019291574277116293,45.0,1.0,0.003098134047134048,-0.003098134047134048,B,hcp,39.214226000000004 +20,Tetra,allKp,DMol3,Y,PBE,39.21544094692771,0.00019291574277116293,47.0,1.0,0.003098134047134048,-0.003098134047134048,B,hcp,39.214226000000004 +21,Tetra,allKp,DMol3,Y,PBE,39.21544094692771,0.00019291574277116293,49.0,1.0,0.0005940183817524599,-0.0005940183817524599,B,hcp,39.215208000000004 +22,Tetra,allKp,DMol3,Y,PBE,39.21544094692771,0.00019291574277116293,51.0,1.0,0.003531636759056086,-0.003531636759056086,B,hcp,39.214056 +23,Tetra,allKp,DMol3,Y,PBE,39.21544094692771,0.00019291574277116293,53.0,1.0,0.0005940183817524599,-0.0005940183817524599,B,hcp,39.215208000000004 +24,Tetra,allKp,DMol3,Y,PBE,39.21544094692771,0.00019291574277116293,55.0,1.0,0.0005940183817524599,-0.0005940183817524599,B,hcp,39.215208000000004 +25,Tetra,allKp,DMol3,Y,PBE,39.21544094692771,0.00019291574277116293,57.0,1.0,0.0008515699929414763,-0.0008515699929414763,B,hcp,39.215107 +26,Tetra,allKp,DMol3,Y,PBE,39.21544094692771,0.00019291574277116293,59.0,1.0,0.0008515699929414763,-0.0008515699929414763,B,hcp,39.215107 +0,Tetra,allKp,DMol3,Y,PBE,-4.462924779083823,4.4179776050275e-07,7.0,1.0,0.01102911074110316,0.01102911074110316,E0,hcp,-4.463417 +1,Tetra,allKp,DMol3,Y,PBE,-4.462924779083823,4.4179776050275e-07,9.0,1.0,0.017975228261449296,0.017975228261449296,E0,hcp,-4.463727 +2,Tetra,allKp,DMol3,Y,PBE,-4.462924779083823,4.4179776050275e-07,11.0,1.0,0.0018772237483150726,-0.0018772237483150726,E0,hcp,-4.462841 +3,Tetra,allKp,DMol3,Y,PBE,-4.462924779083823,4.4179776050275e-07,13.0,1.0,0.001518714456951742,-0.001518714456951742,E0,hcp,-4.462857 +4,Tetra,allKp,DMol3,Y,PBE,-4.462924779083823,4.4179776050275e-07,15.0,1.0,0.0010356642440791574,0.0010356642440791574,E0,hcp,-4.462971 +5,Tetra,allKp,DMol3,Y,PBE,-4.462924779083823,4.4179776050275e-07,17.0,1.0,0.0004754934763102708,0.0004754934763102708,E0,hcp,-4.462946 +6,Tetra,allKp,DMol3,Y,PBE,-4.462924779083823,4.4179776050275e-07,19.0,1.0,0.00019671144498851164,-0.00019671144498851164,E0,hcp,-4.462916000000001 +7,Tetra,allKp,DMol3,Y,PBE,-4.462924779083823,4.4179776050275e-07,21.0,1.0,0.00010708412215265424,-0.00010708412215265424,E0,hcp,-4.4629199999999996 +8,Tetra,allKp,DMol3,Y,PBE,-4.462924779083823,4.4179776050275e-07,23.0,1.0,0.00019671144498851164,-0.00019671144498851164,E0,hcp,-4.462916000000001 +9,Tetra,allKp,DMol3,Y,PBE,-4.462924779083823,4.4179776050275e-07,25.0,1.0,4.9763692805120894e-05,4.9763692805120894e-05,E0,hcp,-4.462927 +10,Tetra,allKp,DMol3,Y,PBE,-4.462924779083823,4.4179776050275e-07,27.0,1.0,8.467729145861586e-05,-8.467729145861586e-05,E0,hcp,-4.462921 +11,Tetra,allKp,DMol3,Y,PBE,-4.462924779083823,4.4179776050275e-07,29.0,1.0,6.227046074467617e-05,-6.227046074467617e-05,E0,hcp,-4.462922 +12,Tetra,allKp,DMol3,Y,PBE,-4.462924779083823,4.4179776050275e-07,31.0,1.0,8.467729145861586e-05,-8.467729145861586e-05,E0,hcp,-4.462921 +13,Tetra,allKp,DMol3,Y,PBE,-4.462924779083823,4.4179776050275e-07,33.0,1.0,8.467729145861586e-05,-8.467729145861586e-05,E0,hcp,-4.462921 +14,Tetra,allKp,DMol3,Y,PBE,-4.462924779083823,4.4179776050275e-07,35.0,1.0,3.986363003073652e-05,-3.986363003073652e-05,E0,hcp,-4.462923 +15,Tetra,allKp,DMol3,Y,PBE,-4.462924779083823,4.4179776050275e-07,37.0,1.0,1.745679931679685e-05,-1.745679931679685e-05,E0,hcp,-4.462924 +16,Tetra,allKp,DMol3,Y,PBE,-4.462924779083823,4.4179776050275e-07,39.0,1.0,4.9500313971428186e-06,4.9500313971428186e-06,E0,hcp,-4.462925 +17,Tetra,allKp,DMol3,Y,PBE,-4.462924779083823,4.4179776050275e-07,41.0,1.0,8.467729145861586e-05,-8.467729145861586e-05,E0,hcp,-4.462921 +18,Tetra,allKp,DMol3,Y,PBE,-4.462924779083823,4.4179776050275e-07,43.0,1.0,8.467729145861586e-05,-8.467729145861586e-05,E0,hcp,-4.462921 +19,Tetra,allKp,DMol3,Y,PBE,-4.462924779083823,4.4179776050275e-07,45.0,1.0,3.986363003073652e-05,-3.986363003073652e-05,E0,hcp,-4.462923 +20,Tetra,allKp,DMol3,Y,PBE,-4.462924779083823,4.4179776050275e-07,47.0,1.0,3.986363003073652e-05,-3.986363003073652e-05,E0,hcp,-4.462923 +21,Tetra,allKp,DMol3,Y,PBE,-4.462924779083823,4.4179776050275e-07,49.0,1.0,4.9500313971428186e-06,4.9500313971428186e-06,E0,hcp,-4.462925 +22,Tetra,allKp,DMol3,Y,PBE,-4.462924779083823,4.4179776050275e-07,51.0,1.0,6.227046074467617e-05,-6.227046074467617e-05,E0,hcp,-4.462922 +23,Tetra,allKp,DMol3,Y,PBE,-4.462924779083823,4.4179776050275e-07,53.0,1.0,4.9500313971428186e-06,4.9500313971428186e-06,E0,hcp,-4.462925 +24,Tetra,allKp,DMol3,Y,PBE,-4.462924779083823,4.4179776050275e-07,55.0,1.0,4.9500313971428186e-06,4.9500313971428186e-06,E0,hcp,-4.462925 +25,Tetra,allKp,DMol3,Y,PBE,-4.462924779083823,4.4179776050275e-07,57.0,1.0,1.745679931679685e-05,-1.745679931679685e-05,E0,hcp,-4.462924 +26,Tetra,allKp,DMol3,Y,PBE,-4.462924779083823,4.4179776050275e-07,59.0,1.0,1.745679931679685e-05,-1.745679931679685e-05,E0,hcp,-4.462924 +0,Tetra,allKp,DMol3,Y,PBE,33.1233261755652,2.40231076054997e-05,7.0,1.0,0.1554005300131144,0.1554005300131144,v0,hcp,33.1748 +1,Tetra,allKp,DMol3,Y,PBE,33.1233261755652,2.40231076054997e-05,9.0,1.0,0.05305573583298359,0.05305573583298359,v0,hcp,33.1409 +2,Tetra,allKp,DMol3,Y,PBE,33.1233261755652,2.40231076054997e-05,11.0,1.0,0.006117065521920252,-0.006117065521920252,v0,hcp,33.1213 +3,Tetra,allKp,DMol3,Y,PBE,33.1233261755652,2.40231076054997e-05,13.0,1.0,0.005211359378724521,-0.005211359378724521,v0,hcp,33.1216 +4,Tetra,allKp,DMol3,Y,PBE,33.1233261755652,2.40231076054997e-05,15.0,1.0,0.0008266815758636319,0.0008266815758636319,v0,hcp,33.1236 +5,Tetra,allKp,DMol3,Y,PBE,33.1233261755652,2.40231076054997e-05,17.0,1.0,0.0026380938622336428,0.0026380938622336428,v0,hcp,33.1242 +6,Tetra,allKp,DMol3,Y,PBE,33.1233261755652,2.40231076054997e-05,19.0,1.0,0.0020342897667769717,0.0020342897667769717,v0,hcp,33.124 +7,Tetra,allKp,DMol3,Y,PBE,33.1233261755652,2.40231076054997e-05,21.0,1.0,0.004003751187811181,-0.004003751187811181,v0,hcp,33.122 +8,Tetra,allKp,DMol3,Y,PBE,33.1233261755652,2.40231076054997e-05,23.0,1.0,0.0014304856713203019,0.0014304856713203019,v0,hcp,33.1238 +9,Tetra,allKp,DMol3,Y,PBE,33.1233261755652,2.40231076054997e-05,25.0,1.0,0.0008266815758636319,0.0008266815758636319,v0,hcp,33.1236 +10,Tetra,allKp,DMol3,Y,PBE,33.1233261755652,2.40231076054997e-05,27.0,1.0,0.0002228774803855103,0.0002228774803855103,v0,hcp,33.1234 +11,Tetra,allKp,DMol3,Y,PBE,33.1233261755652,2.40231076054997e-05,29.0,1.0,0.0012866327582454393,-0.0012866327582454393,v0,hcp,33.1229 +12,Tetra,allKp,DMol3,Y,PBE,33.1233261755652,2.40231076054997e-05,31.0,1.0,7.902456733209907e-05,-7.902456733209907e-05,v0,hcp,33.1233 +13,Tetra,allKp,DMol3,Y,PBE,33.1233261755652,2.40231076054997e-05,33.0,1.0,0.0008266815758636319,0.0008266815758636319,v0,hcp,33.1236 +14,Tetra,allKp,DMol3,Y,PBE,33.1233261755652,2.40231076054997e-05,35.0,1.0,0.0005247795281245709,0.0005247795281245709,v0,hcp,33.1235 +15,Tetra,allKp,DMol3,Y,PBE,33.1233261755652,2.40231076054997e-05,37.0,1.0,0.0005247795281245709,0.0005247795281245709,v0,hcp,33.1235 +16,Tetra,allKp,DMol3,Y,PBE,33.1233261755652,2.40231076054997e-05,39.0,1.0,0.0003809266150711599,-0.0003809266150711599,v0,hcp,33.1232 +17,Tetra,allKp,DMol3,Y,PBE,33.1233261755652,2.40231076054997e-05,41.0,1.0,0.0006828286627887692,-0.0006828286627887692,v0,hcp,33.1231 +18,Tetra,allKp,DMol3,Y,PBE,33.1233261755652,2.40231076054997e-05,43.0,1.0,0.0006828286627887692,-0.0006828286627887692,v0,hcp,33.1231 +19,Tetra,allKp,DMol3,Y,PBE,33.1233261755652,2.40231076054997e-05,45.0,1.0,0.0002228774803855103,0.0002228774803855103,v0,hcp,33.1234 +20,Tetra,allKp,DMol3,Y,PBE,33.1233261755652,2.40231076054997e-05,47.0,1.0,0.0002228774803855103,0.0002228774803855103,v0,hcp,33.1234 +21,Tetra,allKp,DMol3,Y,PBE,33.1233261755652,2.40231076054997e-05,49.0,1.0,0.0002228774803855103,0.0002228774803855103,v0,hcp,33.1234 +22,Tetra,allKp,DMol3,Y,PBE,33.1233261755652,2.40231076054997e-05,51.0,1.0,0.0003809266150711599,-0.0003809266150711599,v0,hcp,33.1232 +23,Tetra,allKp,DMol3,Y,PBE,33.1233261755652,2.40231076054997e-05,53.0,1.0,0.0002228774803855103,0.0002228774803855103,v0,hcp,33.1234 +24,Tetra,allKp,DMol3,Y,PBE,33.1233261755652,2.40231076054997e-05,55.0,1.0,0.0002228774803855103,0.0002228774803855103,v0,hcp,33.1234 +25,Tetra,allKp,DMol3,Y,PBE,33.1233261755652,2.40231076054997e-05,57.0,1.0,7.902456733209907e-05,-7.902456733209907e-05,v0,hcp,33.1233 +26,Tetra,allKp,DMol3,Y,PBE,33.1233261755652,2.40231076054997e-05,59.0,1.0,7.902456733209907e-05,-7.902456733209907e-05,v0,hcp,33.1233 +0,Tetra,allKp,DMol3,Y,PBE,2.89358913021375,0.00030386789678799904,7.0,1.0,2.47356713635992,2.47356713635992,dB,hcp,2.965164 +1,Tetra,allKp,DMol3,Y,PBE,2.89358913021375,0.00030386789678799904,9.0,1.0,1.003291376464539,-1.003291376464539,dB,hcp,2.864558 +2,Tetra,allKp,DMol3,Y,PBE,2.89358913021375,0.00030386789678799904,11.0,1.0,0.692362644183349,-0.692362644183349,dB,hcp,2.873555 +3,Tetra,allKp,DMol3,Y,PBE,2.89358913021375,0.00030386789678799904,13.0,1.0,0.17593616637183426,0.17593616637183426,dB,hcp,2.89868 +4,Tetra,allKp,DMol3,Y,PBE,2.89358913021375,0.00030386789678799904,15.0,1.0,0.3128595449756012,0.3128595449756012,dB,hcp,2.9026419999999997 +5,Tetra,allKp,DMol3,Y,PBE,2.89358913021375,0.00030386789678799904,17.0,1.0,0.032939376354360936,-0.032939376354360936,dB,hcp,2.892636 +6,Tetra,allKp,DMol3,Y,PBE,2.89358913021375,0.00030386789678799904,19.0,1.0,0.2081197413575057,-0.2081197413575057,dB,hcp,2.8875669999999998 +7,Tetra,allKp,DMol3,Y,PBE,2.89358913021375,0.00030386789678799904,21.0,1.0,0.17541777902225333,0.17541777902225333,dB,hcp,2.8986650000000003 +8,Tetra,allKp,DMol3,Y,PBE,2.89358913021375,0.00030386789678799904,23.0,1.0,0.07527434323714427,-0.07527434323714427,dB,hcp,2.891411 +9,Tetra,allKp,DMol3,Y,PBE,2.89358913021375,0.00030386789678799904,25.0,1.0,0.039367379489210215,-0.039367379489210215,dB,hcp,2.89245 +10,Tetra,allKp,DMol3,Y,PBE,2.89358913021375,0.00030386789678799904,27.0,1.0,0.024325146196475245,0.024325146196475245,dB,hcp,2.8942930000000002 +11,Tetra,allKp,DMol3,Y,PBE,2.89358913021375,0.00030386789678799904,29.0,1.0,0.06997779211662243,0.06997779211662243,dB,hcp,2.895614 +12,Tetra,allKp,DMol3,Y,PBE,2.89358913021375,0.00030386789678799904,31.0,1.0,0.061830831304577165,-0.061830831304577165,dB,hcp,2.8918 +13,Tetra,allKp,DMol3,Y,PBE,2.89358913021375,0.00030386789678799904,33.0,1.0,0.0692956091386036,-0.0692956091386036,dB,hcp,2.891584 +14,Tetra,allKp,DMol3,Y,PBE,2.89358913021375,0.00030386789678799904,35.0,1.0,0.05008071804731278,-0.05008071804731278,dB,hcp,2.89214 +15,Tetra,allKp,DMol3,Y,PBE,2.89358913021375,0.00030386789678799904,37.0,1.0,0.06749853299336933,-0.06749853299336933,dB,hcp,2.891636 +16,Tetra,allKp,DMol3,Y,PBE,2.89358913021375,0.00030386789678799904,39.0,1.0,0.011261784986929006,0.011261784986929006,dB,hcp,2.8939150000000002 +17,Tetra,allKp,DMol3,Y,PBE,2.89358913021375,0.00030386789678799904,41.0,1.0,0.07205134151496137,0.07205134151496137,dB,hcp,2.895674 +18,Tetra,allKp,DMol3,Y,PBE,2.89358913021375,0.00030386789678799904,43.0,1.0,0.07205134151496137,0.07205134151496137,dB,hcp,2.895674 +19,Tetra,allKp,DMol3,Y,PBE,2.89358913021375,0.00030386789678799904,45.0,1.0,0.005430287669714266,-0.005430287669714266,dB,hcp,2.893432 +20,Tetra,allKp,DMol3,Y,PBE,2.89358913021375,0.00030386789678799904,47.0,1.0,0.005430287669714266,-0.005430287669714266,dB,hcp,2.893432 +21,Tetra,allKp,DMol3,Y,PBE,2.89358913021375,0.00030386789678799904,49.0,1.0,0.022778984302498462,-0.022778984302498462,dB,hcp,2.89293 +22,Tetra,allKp,DMol3,Y,PBE,2.89358913021375,0.00030386789678799904,51.0,1.0,0.032273752223454084,0.032273752223454084,dB,hcp,2.894523 +23,Tetra,allKp,DMol3,Y,PBE,2.89358913021375,0.00030386789678799904,53.0,1.0,0.022778984302498462,-0.022778984302498462,dB,hcp,2.89293 +24,Tetra,allKp,DMol3,Y,PBE,2.89358913021375,0.00030386789678799904,55.0,1.0,0.022778984302498462,-0.022778984302498462,dB,hcp,2.89293 +25,Tetra,allKp,DMol3,Y,PBE,2.89358913021375,0.00030386789678799904,57.0,1.0,0.0075293960699157935,0.0075293960699157935,dB,hcp,2.893807 +26,Tetra,allKp,DMol3,Y,PBE,2.89358913021375,0.00030386789678799904,59.0,1.0,0.0075293960699157935,0.0075293960699157935,dB,hcp,2.893807 +0,Tetra,allKp,DMol3,Zn,PBE,66.2427612002809,0.00644028232707584,7.0,1.0,5.428461517247043,5.428461517247043,B,hcp,69.838724 +1,Tetra,allKp,DMol3,Zn,PBE,66.2427612002809,0.00644028232707584,9.0,1.0,0.13011806597027314,0.13011806597027314,B,hcp,66.32895500000001 +2,Tetra,allKp,DMol3,Zn,PBE,66.2427612002809,0.00644028232707584,11.0,1.0,2.9560585401908033,2.9560585401908033,B,hcp,68.200936 +3,Tetra,allKp,DMol3,Zn,PBE,66.2427612002809,0.00644028232707584,13.0,1.0,0.5272573084070491,0.5272573084070491,B,hcp,66.592031 +4,Tetra,allKp,DMol3,Zn,PBE,66.2427612002809,0.00644028232707584,15.0,1.0,0.5173790978378476,-0.5173790978378476,B,hcp,65.900035 +5,Tetra,allKp,DMol3,Zn,PBE,66.2427612002809,0.00644028232707584,17.0,1.0,0.12459444356427105,0.12459444356427105,B,hcp,66.325296 +6,Tetra,allKp,DMol3,Zn,PBE,66.2427612002809,0.00644028232707584,19.0,1.0,0.2481339798353656,0.2481339798353656,B,hcp,66.40713199999999 +7,Tetra,allKp,DMol3,Zn,PBE,66.2427612002809,0.00644028232707584,21.0,1.0,0.1777857657907952,-0.1777857657907952,B,hcp,66.12499100000001 +8,Tetra,allKp,DMol3,Zn,PBE,66.2427612002809,0.00644028232707584,23.0,1.0,0.2015287374227556,-0.2015287374227556,B,hcp,66.109263 +9,Tetra,allKp,DMol3,Zn,PBE,66.2427612002809,0.00644028232707584,25.0,1.0,0.1094305225290042,0.1094305225290042,B,hcp,66.315251 +10,Tetra,allKp,DMol3,Zn,PBE,66.2427612002809,0.00644028232707584,27.0,1.0,0.02676790550065435,0.02676790550065435,B,hcp,66.26049300000001 +11,Tetra,allKp,DMol3,Zn,PBE,66.2427612002809,0.00644028232707584,29.0,1.0,0.0968199379355385,-0.0968199379355385,B,hcp,66.178625 +12,Tetra,allKp,DMol3,Zn,PBE,66.2427612002809,0.00644028232707584,31.0,1.0,0.10893990288375564,0.10893990288375564,B,hcp,66.314926 +13,Tetra,allKp,DMol3,Zn,PBE,66.2427612002809,0.00644028232707584,33.0,1.0,0.02437066243403287,0.02437066243403287,B,hcp,66.258905 +14,Tetra,allKp,DMol3,Zn,PBE,66.2427612002809,0.00644028232707584,35.0,1.0,0.07570668760209165,-0.07570668760209165,B,hcp,66.192611 +15,Tetra,allKp,DMol3,Zn,PBE,66.2427612002809,0.00644028232707584,37.0,1.0,0.05155551957723503,0.05155551957723503,B,hcp,66.27691300000001 +16,Tetra,allKp,DMol3,Zn,PBE,66.2427612002809,0.00644028232707584,39.0,1.0,0.014023871515578415,0.014023871515578415,B,hcp,66.252051 +17,Tetra,allKp,DMol3,Zn,PBE,66.2427612002809,0.00644028232707584,41.0,1.0,0.047492284003336944,-0.047492284003336944,B,hcp,66.211301 +18,Tetra,allKp,DMol3,Zn,PBE,66.2427612002809,0.00644028232707584,43.0,1.0,0.02088711284099244,-0.02088711284099244,B,hcp,66.228925 +19,Tetra,allKp,DMol3,Zn,PBE,66.2427612002809,0.00644028232707584,45.0,1.0,0.0216579131955717,0.0216579131955717,B,hcp,66.257108 +20,Tetra,allKp,DMol3,Zn,PBE,66.2427612002809,0.00644028232707584,47.0,1.0,0.016827801376191494,-0.016827801376191494,B,hcp,66.23161400000001 +21,Tetra,allKp,DMol3,Zn,PBE,66.2427612002809,0.00644028232707584,49.0,1.0,0.034411609461713615,-0.034411609461713615,B,hcp,66.219966 +22,Tetra,allKp,DMol3,Zn,PBE,66.2427612002809,0.00644028232707584,51.0,1.0,0.020931796120621814,0.020931796120621814,B,hcp,66.25662700000001 +23,Tetra,allKp,DMol3,Zn,PBE,66.2427612002809,0.00644028232707584,53.0,1.0,0.0158269372999127,-0.0158269372999127,B,hcp,66.232277 +24,Tetra,allKp,DMol3,Zn,PBE,66.2427612002809,0.00644028232707584,55.0,1.0,0.031232394160542267,-0.031232394160542267,B,hcp,66.222072 +25,Tetra,allKp,DMol3,Zn,PBE,66.2427612002809,0.00644028232707584,57.0,1.0,0.013638923793932728,0.013638923793932728,B,hcp,66.251796 +26,Tetra,allKp,DMol3,Zn,PBE,66.2427612002809,0.00644028232707584,59.0,1.0,0.0010866088702595029,0.0010866088702595029,B,hcp,66.243481 +0,Tetra,allKp,DMol3,Zn,PBE,-1.00228470232409,7.260600607820919e-06,7.0,1.0,2.009339026048308,2.009339026048308,E0,hcp,-1.022424 +1,Tetra,allKp,DMol3,Zn,PBE,-1.00228470232409,7.260600607820919e-06,9.0,1.0,1.2116020823156513,-1.2116020823156513,E0,hcp,-0.9901409999999999 +2,Tetra,allKp,DMol3,Zn,PBE,-1.00228470232409,7.260600607820919e-06,11.0,1.0,0.21703390971306816,0.21703390971306816,E0,hcp,-1.0044600000000001 +3,Tetra,allKp,DMol3,Zn,PBE,-1.00228470232409,7.260600607820919e-06,13.0,1.0,0.4084964747457622,0.4084964747457622,E0,hcp,-1.0063790000000001 +4,Tetra,allKp,DMol3,Zn,PBE,-1.00228470232409,7.260600607820919e-06,15.0,1.0,0.12688034858171585,-0.12688034858171585,E0,hcp,-1.001013 +5,Tetra,allKp,DMol3,Zn,PBE,-1.00228470232409,7.260600607820919e-06,17.0,1.0,0.009009184286728669,0.009009184286728669,E0,hcp,-1.002375 +6,Tetra,allKp,DMol3,Zn,PBE,-1.00228470232409,7.260600607820919e-06,19.0,1.0,0.12215068962652464,0.12215068962652464,E0,hcp,-1.003509 +7,Tetra,allKp,DMol3,Zn,PBE,-1.00228470232409,7.260600607820919e-06,21.0,1.0,0.010546137623840223,-0.010546137623840223,E0,hcp,-1.0021790000000002 +8,Tetra,allKp,DMol3,Zn,PBE,-1.00228470232409,7.260600607820919e-06,23.0,1.0,0.0033221774045720715,0.0033221774045720715,E0,hcp,-1.002318 +9,Tetra,allKp,DMol3,Zn,PBE,-1.00228470232409,7.260600607820919e-06,25.0,1.0,0.043430541731380515,0.043430541731380515,E0,hcp,-1.00272 +10,Tetra,allKp,DMol3,Zn,PBE,-1.00228470232409,7.260600607820919e-06,27.0,1.0,0.00272354510119183,0.00272354510119183,E0,hcp,-1.002312 +11,Tetra,allKp,DMol3,Zn,PBE,-1.00228470232409,7.260600607820919e-06,29.0,1.0,0.007512603528255909,0.007512603528255909,E0,hcp,-1.0023600000000001 +12,Tetra,allKp,DMol3,Zn,PBE,-1.00228470232409,7.260600607820919e-06,31.0,1.0,0.0168911762813164,0.0168911762813164,E0,hcp,-1.0024540000000002 +13,Tetra,allKp,DMol3,Zn,PBE,-1.00228470232409,7.260600607820919e-06,33.0,1.0,0.0009276481910289539,0.0009276481910289539,E0,hcp,-1.002294 +14,Tetra,allKp,DMol3,Zn,PBE,-1.00228470232409,7.260600607820919e-06,35.0,1.0,0.005517162516981056,0.005517162516981056,E0,hcp,-1.00234 +15,Tetra,allKp,DMol3,Zn,PBE,-1.00228470232409,7.260600607820919e-06,37.0,1.0,0.006415110972051418,0.006415110972051418,E0,hcp,-1.002349 +16,Tetra,allKp,DMol3,Zn,PBE,-1.00228470232409,7.260600607820919e-06,39.0,1.0,0.0006283320393388338,0.0006283320393388338,E0,hcp,-1.002291 +17,Tetra,allKp,DMol3,Zn,PBE,-1.00228470232409,7.260600607820919e-06,41.0,1.0,0.0037212656068181813,0.0037212656068181813,E0,hcp,-1.002322 +18,Tetra,allKp,DMol3,Zn,PBE,-1.00228470232409,7.260600607820919e-06,43.0,1.0,0.0003290158876265596,0.0003290158876265596,E0,hcp,-1.0022879999999998 +19,Tetra,allKp,DMol3,Zn,PBE,-1.00228470232409,7.260600607820919e-06,45.0,1.0,0.0013267363932750636,0.0013267363932750636,E0,hcp,-1.002298 +20,Tetra,allKp,DMol3,Zn,PBE,-1.00228470232409,7.260600607820919e-06,47.0,1.0,0.003022861252881951,0.003022861252881951,E0,hcp,-1.002315 +21,Tetra,allKp,DMol3,Zn,PBE,-1.00228470232409,7.260600607820919e-06,49.0,1.0,0.0010677928202458998,-0.0010677928202458998,E0,hcp,-1.0022739999999999 +22,Tetra,allKp,DMol3,Zn,PBE,-1.00228470232409,7.260600607820919e-06,51.0,1.0,0.001426508443853206,0.001426508443853206,E0,hcp,-1.002299 +23,Tetra,allKp,DMol3,Zn,PBE,-1.00228470232409,7.260600607820919e-06,53.0,1.0,0.002124912797789436,0.002124912797789436,E0,hcp,-1.002306 +24,Tetra,allKp,DMol3,Zn,PBE,-1.00228470232409,7.260600607820919e-06,55.0,1.0,0.001267336921402185,-0.001267336921402185,E0,hcp,-1.0022719999999998 +25,Tetra,allKp,DMol3,Zn,PBE,-1.00228470232409,7.260600607820919e-06,57.0,1.0,0.001027420241607097,0.001027420241607097,E0,hcp,-1.0022950000000002 +26,Tetra,allKp,DMol3,Zn,PBE,-1.00228470232409,7.260600607820919e-06,59.0,1.0,0.0017258245955433266,0.0017258245955433266,E0,hcp,-1.002302 +0,Tetra,allKp,DMol3,Zn,PBE,15.439370117928698,0.000150731879542103,7.0,1.0,0.26859980434397257,-0.26859980434397257,v0,hcp,15.3979 +1,Tetra,allKp,DMol3,Zn,PBE,15.439370117928698,0.000150731879542103,9.0,1.0,0.3395856286288397,0.3395856286288397,v0,hcp,15.4918 +2,Tetra,allKp,DMol3,Zn,PBE,15.439370117928698,0.000150731879542103,11.0,1.0,0.15913938030520394,-0.15913938030520394,v0,hcp,15.4148 +3,Tetra,allKp,DMol3,Zn,PBE,15.439370117928698,0.000150731879542103,13.0,1.0,0.11962999648055896,-0.11962999648055896,v0,hcp,15.4209 +4,Tetra,allKp,DMol3,Zn,PBE,15.439370117928698,0.000150731879542103,15.0,1.0,0.12260786500169014,0.12260786500169014,v0,hcp,15.4583 +5,Tetra,allKp,DMol3,Zn,PBE,15.439370117928698,0.000150731879542103,17.0,1.0,0.06328054741917323,-0.06328054741917323,v0,hcp,15.4296 +6,Tetra,allKp,DMol3,Zn,PBE,15.439370117928698,0.000150731879542103,19.0,1.0,0.020532689510548475,-0.020532689510548475,v0,hcp,15.4362 +7,Tetra,allKp,DMol3,Zn,PBE,15.439370117928698,0.000150731879542103,21.0,1.0,0.024805947665271583,0.024805947665271583,v0,hcp,15.4432 +8,Tetra,allKp,DMol3,Zn,PBE,15.439370117928698,0.000150731879542103,23.0,1.0,0.008874182808198362,-0.008874182808198362,v0,hcp,15.438 +9,Tetra,allKp,DMol3,Zn,PBE,15.439370117928698,0.000150731879542103,25.0,1.0,0.0043403190906037,-0.0043403190906037,v0,hcp,15.4387 +10,Tetra,allKp,DMol3,Zn,PBE,15.439370117928698,0.000150731879542103,27.0,1.0,0.017033609863708676,0.017033609863708676,v0,hcp,15.442 +11,Tetra,allKp,DMol3,Zn,PBE,15.439370117928698,0.000150731879542103,29.0,1.0,0.00239723464021585,-0.00239723464021585,v0,hcp,15.439 +12,Tetra,allKp,DMol3,Zn,PBE,15.439370117928698,0.000150731879542103,31.0,1.0,0.008874182808198362,-0.008874182808198362,v0,hcp,15.438 +13,Tetra,allKp,DMol3,Zn,PBE,15.439370117928698,0.000150731879542103,33.0,1.0,0.0008412394437754052,0.0008412394437754052,v0,hcp,15.4395 +14,Tetra,allKp,DMol3,Zn,PBE,15.439370117928698,0.000150731879542103,35.0,1.0,0.0011018450066239505,-0.0011018450066239505,v0,hcp,15.4392 +15,Tetra,allKp,DMol3,Zn,PBE,15.439370117928698,0.000150731879542103,37.0,1.0,0.008874182808198362,-0.008874182808198362,v0,hcp,15.438 +16,Tetra,allKp,DMol3,Zn,PBE,15.439370117928698,0.000150731879542103,39.0,1.0,0.0014889342605713554,0.0014889342605713554,v0,hcp,15.4396 +17,Tetra,allKp,DMol3,Zn,PBE,15.439370117928698,0.000150731879542103,41.0,1.0,0.0008412394437754052,0.0008412394437754052,v0,hcp,15.4395 +18,Tetra,allKp,DMol3,Zn,PBE,15.439370117928698,0.000150731879542103,43.0,1.0,0.007578793174594956,-0.007578793174594956,v0,hcp,15.4382 +19,Tetra,allKp,DMol3,Zn,PBE,15.439370117928698,0.000150731879542103,45.0,1.0,0.00045415018982800017,-0.00045415018982800017,v0,hcp,15.4393 +20,Tetra,allKp,DMol3,Zn,PBE,15.439370117928698,0.000150731879542103,47.0,1.0,0.002784323894163256,0.002784323894163256,v0,hcp,15.4398 +21,Tetra,allKp,DMol3,Zn,PBE,15.439370117928698,0.000150731879542103,49.0,1.0,0.0030449294570118004,-0.0030449294570118004,v0,hcp,15.4389 +22,Tetra,allKp,DMol3,Zn,PBE,15.439370117928698,0.000150731879542103,51.0,1.0,0.00045415018982800017,-0.00045415018982800017,v0,hcp,15.4393 +23,Tetra,allKp,DMol3,Zn,PBE,15.439370117928698,0.000150731879542103,53.0,1.0,0.0014889342605713554,0.0014889342605713554,v0,hcp,15.4396 +24,Tetra,allKp,DMol3,Zn,PBE,15.439370117928698,0.000150731879542103,55.0,1.0,0.0017495398234199002,-0.0017495398234199002,v0,hcp,15.4391 +25,Tetra,allKp,DMol3,Zn,PBE,15.439370117928698,0.000150731879542103,57.0,1.0,0.00239723464021585,-0.00239723464021585,v0,hcp,15.439 +26,Tetra,allKp,DMol3,Zn,PBE,15.439370117928698,0.000150731879542103,59.0,1.0,0.0008412394437754052,0.0008412394437754052,v0,hcp,15.4395 +0,Tetra,allKp,DMol3,Zn,PBE,5.1575537214368,0.00218035003646753,7.0,1.0,8.522154982311147,-8.522154982311147,dB,hcp,4.718019 +1,Tetra,allKp,DMol3,Zn,PBE,5.1575537214368,0.00218035003646753,9.0,1.0,1.2792746741340586,1.2792746741340586,dB,hcp,5.223533 +2,Tetra,allKp,DMol3,Zn,PBE,5.1575537214368,0.00218035003646753,11.0,1.0,1.079324122314559,-1.079324122314559,dB,hcp,5.1018870000000005 +3,Tetra,allKp,DMol3,Zn,PBE,5.1575537214368,0.00218035003646753,13.0,1.0,3.1832199416715694,3.1832199416715694,dB,hcp,5.3217300000000005 +4,Tetra,allKp,DMol3,Zn,PBE,5.1575537214368,0.00218035003646753,15.0,1.0,0.1421852094864303,0.1421852094864303,dB,hcp,5.164887 +5,Tetra,allKp,DMol3,Zn,PBE,5.1575537214368,0.00218035003646753,17.0,1.0,1.6849708845880895,1.6849708845880895,dB,hcp,5.244457 +6,Tetra,allKp,DMol3,Zn,PBE,5.1575537214368,0.00218035003646753,19.0,1.0,0.18265012973195527,0.18265012973195527,dB,hcp,5.166974 +7,Tetra,allKp,DMol3,Zn,PBE,5.1575537214368,0.00218035003646753,21.0,1.0,1.0885834951140176,1.0885834951140176,dB,hcp,5.213698 +8,Tetra,allKp,DMol3,Zn,PBE,5.1575537214368,0.00218035003646753,23.0,1.0,1.0943808171808205,1.0943808171808205,dB,hcp,5.213997 +9,Tetra,allKp,DMol3,Zn,PBE,5.1575537214368,0.00218035003646753,25.0,1.0,0.2586831307514315,-0.2586831307514315,dB,hcp,5.1442120000000005 +10,Tetra,allKp,DMol3,Zn,PBE,5.1575537214368,0.00218035003646753,27.0,1.0,0.3094048515767039,-0.3094048515767039,dB,hcp,5.141596 +11,Tetra,allKp,DMol3,Zn,PBE,5.1575537214368,0.00218035003646753,29.0,1.0,0.4190606580279776,0.4190606580279776,dB,hcp,5.179167 +12,Tetra,allKp,DMol3,Zn,PBE,5.1575537214368,0.00218035003646753,31.0,1.0,0.20938761177248846,0.20938761177248846,dB,hcp,5.168353 +13,Tetra,allKp,DMol3,Zn,PBE,5.1575537214368,0.00218035003646753,33.0,1.0,0.221195535313246,0.221195535313246,dB,hcp,5.1689620000000005 +14,Tetra,allKp,DMol3,Zn,PBE,5.1575537214368,0.00218035003646753,35.0,1.0,0.20989172673482065,0.20989172673482065,dB,hcp,5.168379 +15,Tetra,allKp,DMol3,Zn,PBE,5.1575537214368,0.00218035003646753,37.0,1.0,0.2582092069705076,0.2582092069705076,dB,hcp,5.170871 +16,Tetra,allKp,DMol3,Zn,PBE,5.1575537214368,0.00218035003646753,39.0,1.0,0.00041257084945141726,0.00041257084945141726,dB,hcp,5.157575 +17,Tetra,allKp,DMol3,Zn,PBE,5.1575537214368,0.00218035003646753,41.0,1.0,0.017823926086891567,0.017823926086891567,dB,hcp,5.158473000000001 +18,Tetra,allKp,DMol3,Zn,PBE,5.1575537214368,0.00218035003646753,43.0,1.0,0.2625717402983753,0.2625717402983753,dB,hcp,5.1710959999999995 +19,Tetra,allKp,DMol3,Zn,PBE,5.1575537214368,0.00218035003646753,45.0,1.0,0.058482736702536335,0.058482736702536335,dB,hcp,5.16057 +20,Tetra,allKp,DMol3,Zn,PBE,5.1575537214368,0.00218035003646753,47.0,1.0,0.1365128085343258,-0.1365128085343258,dB,hcp,5.150513 +21,Tetra,allKp,DMol3,Zn,PBE,5.1575537214368,0.00218035003646753,49.0,1.0,0.15189911702979747,0.15189911702979747,dB,hcp,5.165388 +22,Tetra,allKp,DMol3,Zn,PBE,5.1575537214368,0.00218035003646753,51.0,1.0,0.03814363687619763,0.03814363687619763,dB,hcp,5.159521 +23,Tetra,allKp,DMol3,Zn,PBE,5.1575537214368,0.00218035003646753,53.0,1.0,0.05616463915363525,-0.05616463915363525,dB,hcp,5.154657 +24,Tetra,allKp,DMol3,Zn,PBE,5.1575537214368,0.00218035003646753,55.0,1.0,0.11903469929325115,0.11903469929325115,dB,hcp,5.163693 +25,Tetra,allKp,DMol3,Zn,PBE,5.1575537214368,0.00218035003646753,57.0,1.0,0.11306287589332704,0.11306287589332704,dB,hcp,5.163385 +26,Tetra,allKp,DMol3,Zn,PBE,5.1575537214368,0.00218035003646753,59.0,1.0,0.033867246589014216,-0.033867246589014216,dB,hcp,5.155807 +0,Tetra,allKp,DMol3,Zr,PBE,90.40908007343741,0.0005381963495995362,7.0,1.0,0.2280523961419949,-0.2280523961419949,B,hcp,90.2029 +1,Tetra,allKp,DMol3,Zr,PBE,90.40908007343741,0.0005381963495995362,9.0,1.0,0.2778670828564388,-0.2778670828564388,B,hcp,90.157863 +2,Tetra,allKp,DMol3,Zr,PBE,90.40908007343741,0.0005381963495995362,11.0,1.0,0.2514127191405588,0.2514127191405588,B,hcp,90.63638 +3,Tetra,allKp,DMol3,Zr,PBE,90.40908007343741,0.0005381963495995362,13.0,1.0,0.07326484616766385,-0.07326484616766385,B,hcp,90.342842 +4,Tetra,allKp,DMol3,Zr,PBE,90.40908007343741,0.0005381963495995362,15.0,1.0,0.09287792041375294,-0.09287792041375294,B,hcp,90.32511 +5,Tetra,allKp,DMol3,Zr,PBE,90.40908007343741,0.0005381963495995362,17.0,1.0,0.07600887710258426,0.07600887710258426,B,hcp,90.477799 +6,Tetra,allKp,DMol3,Zr,PBE,90.40908007343741,0.0005381963495995362,19.0,1.0,0.0038004219927878185,0.0038004219927878185,B,hcp,90.412516 +7,Tetra,allKp,DMol3,Zr,PBE,90.40908007343741,0.0005381963495995362,21.0,1.0,0.014014160333357902,-0.014014160333357902,B,hcp,90.39641 +8,Tetra,allKp,DMol3,Zr,PBE,90.40908007343741,0.0005381963495995362,23.0,1.0,0.03919636546309554,-0.03919636546309554,B,hcp,90.373643 +9,Tetra,allKp,DMol3,Zr,PBE,90.40908007343741,0.0005381963495995362,25.0,1.0,0.025757287369449298,0.025757287369449298,B,hcp,90.432367 +10,Tetra,allKp,DMol3,Zr,PBE,90.40908007343741,0.0005381963495995362,27.0,1.0,0.0007044940199310777,0.0007044940199310777,B,hcp,90.409717 +11,Tetra,allKp,DMol3,Zr,PBE,90.40908007343741,0.0005381963495995362,29.0,1.0,0.02040732349275127,-0.02040732349275127,B,hcp,90.39063 +12,Tetra,allKp,DMol3,Zr,PBE,90.40908007343741,0.0005381963495995362,31.0,1.0,0.011368245926455096,0.011368245926455096,B,hcp,90.419358 +13,Tetra,allKp,DMol3,Zr,PBE,90.40908007343741,0.0005381963495995362,33.0,1.0,0.004496148571902019,0.004496148571902019,B,hcp,90.413145 +14,Tetra,allKp,DMol3,Zr,PBE,90.40908007343741,0.0005381963495995362,35.0,1.0,0.011789826230674306,-0.011789826230674306,B,hcp,90.398421 +15,Tetra,allKp,DMol3,Zr,PBE,90.40908007343741,0.0005381963495995362,37.0,1.0,0.0011137449488236326,0.0011137449488236326,B,hcp,90.410087 +16,Tetra,allKp,DMol3,Zr,PBE,90.40908007343741,0.0005381963495995362,39.0,1.0,0.003018583349361505,-0.003018583349361505,B,hcp,90.406351 +17,Tetra,allKp,DMol3,Zr,PBE,90.40908007343741,0.0005381963495995362,41.0,1.0,0.0011902271724577359,-0.0011902271724577359,B,hcp,90.408004 +18,Tetra,allKp,DMol3,Zr,PBE,90.40908007343741,0.0005381963495995362,43.0,1.0,0.0006681557172406054,-0.0006681557172406054,B,hcp,90.40847600000001 +19,Tetra,allKp,DMol3,Zr,PBE,90.40908007343741,0.0005381963495995362,45.0,1.0,0.004428839928646618,-0.004428839928646618,B,hcp,90.405076 +20,Tetra,allKp,DMol3,Zr,PBE,90.40908007343741,0.0005381963495995362,47.0,1.0,0.0003472290198534794,0.0003472290198534794,B,hcp,90.40939399999999 +21,Tetra,allKp,DMol3,Zr,PBE,90.40908007343741,0.0005381963495995362,49.0,1.0,0.0003472290198534794,0.0003472290198534794,B,hcp,90.40939399999999 +22,Tetra,allKp,DMol3,Zr,PBE,90.40908007343741,0.0005381963495995362,51.0,1.0,0.0006681557172406054,-0.0006681557172406054,B,hcp,90.40847600000001 +23,Tetra,allKp,DMol3,Zr,PBE,90.40908007343741,0.0005381963495995362,53.0,1.0,0.0006681557172406054,-0.0006681557172406054,B,hcp,90.40847600000001 +24,Tetra,allKp,DMol3,Zr,PBE,90.40908007343741,0.0005381963495995362,55.0,1.0,0.0003472290198534794,0.0003472290198534794,B,hcp,90.40939399999999 +25,Tetra,allKp,DMol3,Zr,PBE,90.40908007343741,0.0005381963495995362,57.0,1.0,0.0005254709339241818,-0.0005254709339241818,B,hcp,90.40860500000001 +26,Tetra,allKp,DMol3,Zr,PBE,90.40908007343741,0.0005381963495995362,59.0,1.0,0.0006681557172406054,-0.0006681557172406054,B,hcp,90.40847600000001 +0,Tetra,allKp,DMol3,Zr,PBE,-7.16945452039809,5.48754711964159e-07,7.0,1.0,0.06680453003034739,-0.06680453003034739,E0,hcp,-7.164664999999999 +1,Tetra,allKp,DMol3,Zr,PBE,-7.16945452039809,5.48754711964159e-07,9.0,1.0,0.0015270283338688904,0.0015270283338688904,E0,hcp,-7.169564 +2,Tetra,allKp,DMol3,Zr,PBE,-7.16945452039809,5.48754711964159e-07,11.0,1.0,0.008584747977114181,0.008584747977114181,E0,hcp,-7.17007 +3,Tetra,allKp,DMol3,Zr,PBE,-7.16945452039809,5.48754711964159e-07,13.0,1.0,0.0037034951171563907,-0.0037034951171563907,E0,hcp,-7.169189 +4,Tetra,allKp,DMol3,Zr,PBE,-7.16945452039809,5.48754711964159e-07,15.0,1.0,0.002782922989758796,-0.002782922989758796,E0,hcp,-7.1692550000000015 +5,Tetra,allKp,DMol3,Zr,PBE,-7.16945452039809,5.48754711964159e-07,17.0,1.0,0.002015210522649915,0.002015210522649915,E0,hcp,-7.1695990000000025 +6,Tetra,allKp,DMol3,Zr,PBE,-7.16945452039809,5.48754711964159e-07,19.0,1.0,0.0004111833309762292,0.0004111833309762292,E0,hcp,-7.169484 +7,Tetra,allKp,DMol3,Zr,PBE,-7.16945452039809,5.48754711964159e-07,21.0,1.0,0.00020253142060977912,-0.00020253142060977912,E0,hcp,-7.16944 +8,Tetra,allKp,DMol3,Zr,PBE,-7.16945452039809,5.48754711964159e-07,23.0,1.0,9.037789265140268e-05,9.037789265140268e-05,E0,hcp,-7.169461 +9,Tetra,allKp,DMol3,Zr,PBE,-7.16945452039809,5.48754711964159e-07,25.0,1.0,0.00036933914334979123,0.00036933914334979123,E0,hcp,-7.1694809999999976 +10,Tetra,allKp,DMol3,Zr,PBE,-7.16945452039809,5.48754711964159e-07,27.0,1.0,0.0001880143303803532,0.0001880143303803532,E0,hcp,-7.1694679999999975 +11,Tetra,allKp,DMol3,Zr,PBE,-7.16945452039809,5.48754711964159e-07,29.0,1.0,0.00011884304536929164,-0.00011884304536929164,E0,hcp,-7.1694460000000015 +12,Tetra,allKp,DMol3,Zr,PBE,-7.16945452039809,5.48754711964159e-07,31.0,1.0,0.00017406626786711346,0.00017406626786711346,E0,hcp,-7.169467 +13,Tetra,allKp,DMol3,Zr,PBE,-7.16945452039809,5.48754711964159e-07,33.0,1.0,0.00017406626786711346,0.00017406626786711346,E0,hcp,-7.169467 +14,Tetra,allKp,DMol3,Zr,PBE,-7.16945452039809,5.48754711964159e-07,35.0,1.0,3.515467015358089e-05,-3.515467015358089e-05,E0,hcp,-7.1694520000000015 +15,Tetra,allKp,DMol3,Zr,PBE,-7.16945452039809,5.48754711964159e-07,37.0,1.0,6.248176757536965e-05,6.248176757536965e-05,E0,hcp,-7.169459 +16,Tetra,allKp,DMol3,Zr,PBE,-7.16945452039809,5.48754711964159e-07,39.0,1.0,2.063757994893172e-05,2.063757994893172e-05,E0,hcp,-7.169455999999999 +17,Tetra,allKp,DMol3,Zr,PBE,-7.16945452039809,5.48754711964159e-07,41.0,1.0,4.85337050497415e-05,4.85337050497415e-05,E0,hcp,-7.1694580000000006 +18,Tetra,allKp,DMol3,Zr,PBE,-7.16945452039809,5.48754711964159e-07,43.0,1.0,6.689517435691935e-06,6.689517435691935e-06,E0,hcp,-7.169455 +19,Tetra,allKp,DMol3,Zr,PBE,-7.16945452039809,5.48754711964159e-07,45.0,1.0,6.689517435691935e-06,6.689517435691935e-06,E0,hcp,-7.169455 +20,Tetra,allKp,DMol3,Zr,PBE,-7.16945452039809,5.48754711964159e-07,47.0,1.0,3.458564251172497e-05,3.458564251172497e-05,E0,hcp,-7.169457 +21,Tetra,allKp,DMol3,Zr,PBE,-7.16945452039809,5.48754711964159e-07,49.0,1.0,3.458564251172497e-05,3.458564251172497e-05,E0,hcp,-7.169457 +22,Tetra,allKp,DMol3,Zr,PBE,-7.16945452039809,5.48754711964159e-07,51.0,1.0,6.689517435691935e-06,6.689517435691935e-06,E0,hcp,-7.169455 +23,Tetra,allKp,DMol3,Zr,PBE,-7.16945452039809,5.48754711964159e-07,53.0,1.0,6.689517435691935e-06,6.689517435691935e-06,E0,hcp,-7.169455 +24,Tetra,allKp,DMol3,Zr,PBE,-7.16945452039809,5.48754711964159e-07,55.0,1.0,3.458564251172497e-05,3.458564251172497e-05,E0,hcp,-7.169457 +25,Tetra,allKp,DMol3,Zr,PBE,-7.16945452039809,5.48754711964159e-07,57.0,1.0,6.689517435691935e-06,6.689517435691935e-06,E0,hcp,-7.169455 +26,Tetra,allKp,DMol3,Zr,PBE,-7.16945452039809,5.48754711964159e-07,59.0,1.0,6.689517435691935e-06,6.689517435691935e-06,E0,hcp,-7.169455 +0,Tetra,allKp,DMol3,Zr,PBE,23.787279333273894,2.4550749869959e-05,7.0,1.0,0.1140133192456726,0.1140133192456726,v0,hcp,23.8144 +1,Tetra,allKp,DMol3,Zr,PBE,23.787279333273894,2.4550749869959e-05,9.0,1.0,0.054737940155656695,0.054737940155656695,v0,hcp,23.8003 +2,Tetra,allKp,DMol3,Zr,PBE,23.787279333273894,2.4550749869959e-05,11.0,1.0,0.02471629139053392,-0.02471629139053392,v0,hcp,23.7814 +3,Tetra,allKp,DMol3,Zr,PBE,23.787279333273894,2.4550749869959e-05,13.0,1.0,0.010422937567412052,-0.010422937567412052,v0,hcp,23.7848 +4,Tetra,allKp,DMol3,Zr,PBE,23.787279333273894,2.4550749869959e-05,15.0,1.0,0.002855867896348412,-0.002855867896348412,v0,hcp,23.7866 +5,Tetra,allKp,DMol3,Zr,PBE,23.787279333273894,2.4550749869959e-05,17.0,1.0,0.007233558331746395,0.007233558331746395,v0,hcp,23.789 +6,Tetra,allKp,DMol3,Zr,PBE,23.787279333273894,2.4550749869959e-05,19.0,1.0,0.003276260655851118,-0.003276260655851118,v0,hcp,23.7865 +7,Tetra,allKp,DMol3,Zr,PBE,23.787279333273894,2.4550749869959e-05,21.0,1.0,0.0041170461748565295,-0.0041170461748565295,v0,hcp,23.7863 +8,Tetra,allKp,DMol3,Zr,PBE,23.787279333273894,2.4550749869959e-05,23.0,1.0,0.004711201774715228,0.004711201774715228,v0,hcp,23.7884 +9,Tetra,allKp,DMol3,Zr,PBE,23.787279333273894,2.4550749869959e-05,25.0,1.0,0.0015946896178402948,-0.0015946896178402948,v0,hcp,23.7869 +10,Tetra,allKp,DMol3,Zr,PBE,23.787279333273894,2.4550749869959e-05,27.0,1.0,0.0024354751368457057,-0.0024354751368457057,v0,hcp,23.7867 +11,Tetra,allKp,DMol3,Zr,PBE,23.787279333273894,2.4550749869959e-05,29.0,1.0,0.0009276669391908752,0.0009276669391908752,v0,hcp,23.7875 +12,Tetra,allKp,DMol3,Zr,PBE,23.787279333273894,2.4550749869959e-05,31.0,1.0,0.0005072741796881691,0.0005072741796881691,v0,hcp,23.7874 +13,Tetra,allKp,DMol3,Zr,PBE,23.787279333273894,2.4550749869959e-05,33.0,1.0,0.00033351133933217763,-0.00033351133933217763,v0,hcp,23.7872 +14,Tetra,allKp,DMol3,Zr,PBE,23.787279333273894,2.4550749869959e-05,35.0,1.0,0.0007539040988348832,-0.0007539040988348832,v0,hcp,23.7871 +15,Tetra,allKp,DMol3,Zr,PBE,23.787279333273894,2.4550749869959e-05,37.0,1.0,8.688142017052816e-05,8.688142017052816e-05,v0,hcp,23.7873 +16,Tetra,allKp,DMol3,Zr,PBE,23.787279333273894,2.4550749869959e-05,39.0,1.0,0.00033351133933217763,-0.00033351133933217763,v0,hcp,23.7872 +17,Tetra,allKp,DMol3,Zr,PBE,23.787279333273894,2.4550749869959e-05,41.0,1.0,0.00033351133933217763,-0.00033351133933217763,v0,hcp,23.7872 +18,Tetra,allKp,DMol3,Zr,PBE,23.787279333273894,2.4550749869959e-05,43.0,1.0,8.688142017052816e-05,8.688142017052816e-05,v0,hcp,23.7873 +19,Tetra,allKp,DMol3,Zr,PBE,23.787279333273894,2.4550749869959e-05,45.0,1.0,8.688142017052816e-05,8.688142017052816e-05,v0,hcp,23.7873 +20,Tetra,allKp,DMol3,Zr,PBE,23.787279333273894,2.4550749869959e-05,47.0,1.0,8.688142017052816e-05,8.688142017052816e-05,v0,hcp,23.7873 +21,Tetra,allKp,DMol3,Zr,PBE,23.787279333273894,2.4550749869959e-05,49.0,1.0,8.688142017052816e-05,8.688142017052816e-05,v0,hcp,23.7873 +22,Tetra,allKp,DMol3,Zr,PBE,23.787279333273894,2.4550749869959e-05,51.0,1.0,8.688142017052816e-05,8.688142017052816e-05,v0,hcp,23.7873 +23,Tetra,allKp,DMol3,Zr,PBE,23.787279333273894,2.4550749869959e-05,53.0,1.0,8.688142017052816e-05,8.688142017052816e-05,v0,hcp,23.7873 +24,Tetra,allKp,DMol3,Zr,PBE,23.787279333273894,2.4550749869959e-05,55.0,1.0,8.688142017052816e-05,8.688142017052816e-05,v0,hcp,23.7873 +25,Tetra,allKp,DMol3,Zr,PBE,23.787279333273894,2.4550749869959e-05,57.0,1.0,0.00033351133933217763,-0.00033351133933217763,v0,hcp,23.7872 +26,Tetra,allKp,DMol3,Zr,PBE,23.787279333273894,2.4550749869959e-05,59.0,1.0,8.688142017052816e-05,8.688142017052816e-05,v0,hcp,23.7873 +0,Tetra,allKp,DMol3,Zr,PBE,2.92794968188931,0.00020990794992642,7.0,1.0,3.4116597872970638,-3.4116597872970638,dB,hcp,2.828058 +1,Tetra,allKp,DMol3,Zr,PBE,2.92794968188931,0.00020990794992642,9.0,1.0,3.7817822681249176,-3.7817822681249176,dB,hcp,2.817221 +2,Tetra,allKp,DMol3,Zr,PBE,2.92794968188931,0.00020990794992642,11.0,1.0,1.4012644535686094,1.4012644535686094,dB,hcp,2.968978 +3,Tetra,allKp,DMol3,Zr,PBE,2.92794968188931,0.00020990794992642,13.0,1.0,0.09199891330002624,-0.09199891330002624,dB,hcp,2.925256 +4,Tetra,allKp,DMol3,Zr,PBE,2.92794968188931,0.00020990794992642,15.0,1.0,0.8411796918175778,0.8411796918175778,dB,hcp,2.952579 +5,Tetra,allKp,DMol3,Zr,PBE,2.92794968188931,0.00020990794992642,17.0,1.0,0.5808051277143674,-0.5808051277143674,dB,hcp,2.9109439999999998 +6,Tetra,allKp,DMol3,Zr,PBE,2.92794968188931,0.00020990794992642,19.0,1.0,0.10189103074903784,0.10189103074903784,dB,hcp,2.930933 +7,Tetra,allKp,DMol3,Zr,PBE,2.92794968188931,0.00020990794992642,21.0,1.0,0.3721484074022403,0.3721484074022403,dB,hcp,2.938846 +8,Tetra,allKp,DMol3,Zr,PBE,2.92794968188931,0.00020990794992642,23.0,1.0,0.4961725257496708,-0.4961725257496708,dB,hcp,2.913422 +9,Tetra,allKp,DMol3,Zr,PBE,2.92794968188931,0.00020990794992642,25.0,1.0,0.1228613364820216,0.1228613364820216,dB,hcp,2.931547 +10,Tetra,allKp,DMol3,Zr,PBE,2.92794968188931,0.00020990794992642,27.0,1.0,0.15544386363064708,0.15544386363064708,dB,hcp,2.932501 +11,Tetra,allKp,DMol3,Zr,PBE,2.92794968188931,0.00020990794992642,29.0,1.0,0.08964231542450021,-0.08964231542450021,dB,hcp,2.925325 +12,Tetra,allKp,DMol3,Zr,PBE,2.92794968188931,0.00020990794992642,31.0,1.0,0.034313495738137904,-0.034313495738137904,dB,hcp,2.926945 +13,Tetra,allKp,DMol3,Zr,PBE,2.92794968188931,0.00020990794992642,33.0,1.0,0.053461236727280315,0.053461236727280315,dB,hcp,2.9295150000000003 +14,Tetra,allKp,DMol3,Zr,PBE,2.92794968188931,0.00020990794992642,35.0,1.0,0.09574338411722484,0.09574338411722484,dB,hcp,2.9307529999999997 +15,Tetra,allKp,DMol3,Zr,PBE,2.92794968188931,0.00020990794992642,37.0,1.0,0.028814767361890276,-0.028814767361890276,dB,hcp,2.927106 +16,Tetra,allKp,DMol3,Zr,PBE,2.92794968188931,0.00020990794992642,39.0,1.0,0.059643036951481876,0.059643036951481876,dB,hcp,2.929696 +17,Tetra,allKp,DMol3,Zr,PBE,2.92794968188931,0.00020990794992642,41.0,1.0,0.008002805244210398,0.008002805244210398,dB,hcp,2.928184 +18,Tetra,allKp,DMol3,Zr,PBE,2.92794968188931,0.00020990794992642,43.0,1.0,0.005931860454568718,-0.005931860454568718,dB,hcp,2.9277759999999997 +19,Tetra,allKp,DMol3,Zr,PBE,2.92794968188931,0.00020990794992642,45.0,1.0,0.04199805402790792,-0.04199805402790792,dB,hcp,2.92672 +20,Tetra,allKp,DMol3,Zr,PBE,2.92794968188931,0.00020990794992642,47.0,1.0,0.010461863896947723,0.010461863896947723,dB,hcp,2.928256 +21,Tetra,allKp,DMol3,Zr,PBE,2.92794968188931,0.00020990794992642,49.0,1.0,0.010461863896947723,0.010461863896947723,dB,hcp,2.928256 +22,Tetra,allKp,DMol3,Zr,PBE,2.92794968188931,0.00020990794992642,51.0,1.0,0.005931860454568718,-0.005931860454568718,dB,hcp,2.9277759999999997 +23,Tetra,allKp,DMol3,Zr,PBE,2.92794968188931,0.00020990794992642,53.0,1.0,0.005931860454568718,-0.005931860454568718,dB,hcp,2.9277759999999997 +24,Tetra,allKp,DMol3,Zr,PBE,2.92794968188931,0.00020990794992642,55.0,1.0,0.010461863896947723,0.010461863896947723,dB,hcp,2.928256 +25,Tetra,allKp,DMol3,Zr,PBE,2.92794968188931,0.00020990794992642,57.0,1.0,0.014150451876038543,0.014150451876038543,dB,hcp,2.9283639999999997 +26,Tetra,allKp,DMol3,Zr,PBE,2.92794968188931,0.00020990794992642,59.0,1.0,0.005931860454568718,-0.005931860454568718,dB,hcp,2.9277759999999997 +0,Tetra,allKp,DMol3,Ag,LDA,125.418922278511,0.00665566717778003,7.0,1.0,0.3114192933516489,0.3114192933516489,B,fcc,125.809501 +1,Tetra,allKp,DMol3,Ag,LDA,125.418922278511,0.00665566717778003,9.0,1.0,0.3907151429676676,0.3907151429676676,B,fcc,125.908953 +2,Tetra,allKp,DMol3,Ag,LDA,125.418922278511,0.00665566717778003,11.0,1.0,0.29541692334609143,0.29541692334609143,B,fcc,125.789431 +3,Tetra,allKp,DMol3,Ag,LDA,125.418922278511,0.00665566717778003,13.0,1.0,0.07639415149513491,0.07639415149513491,B,fcc,125.51473500000002 +4,Tetra,allKp,DMol3,Ag,LDA,125.418922278511,0.00665566717778003,15.0,1.0,0.02449572835810513,-0.02449572835810513,B,fcc,125.3882 +5,Tetra,allKp,DMol3,Ag,LDA,125.418922278511,0.00665566717778003,17.0,1.0,0.33745966782518755,-0.33745966782518755,B,fcc,124.995684 +6,Tetra,allKp,DMol3,Ag,LDA,125.418922278511,0.00665566717778003,19.0,1.0,0.34003982075683953,-0.34003982075683953,B,fcc,124.992448 +7,Tetra,allKp,DMol3,Ag,LDA,125.418922278511,0.00665566717778003,21.0,1.0,0.14358940041844812,-0.14358940041844812,B,fcc,125.238834 +8,Tetra,allKp,DMol3,Ag,LDA,125.418922278511,0.00665566717778003,23.0,1.0,0.006257651053305338,-0.006257651053305338,B,fcc,125.411074 +9,Tetra,allKp,DMol3,Ag,LDA,125.418922278511,0.00665566717778003,25.0,1.0,0.00939912279330044,-0.00939912279330044,B,fcc,125.407134 +10,Tetra,allKp,DMol3,Ag,LDA,125.418922278511,0.00665566717778003,27.0,1.0,0.0478378544473248,0.0478378544473248,B,fcc,125.47892 +11,Tetra,allKp,DMol3,Ag,LDA,125.418922278511,0.00665566717778003,29.0,1.0,0.03807298023416112,0.03807298023416112,B,fcc,125.466673 +12,Tetra,allKp,DMol3,Ag,LDA,125.418922278511,0.00665566717778003,31.0,1.0,0.02521048731288591,0.02521048731288591,B,fcc,125.450541 +13,Tetra,allKp,DMol3,Ag,LDA,125.418922278511,0.00665566717778003,33.0,1.0,0.04424110850337834,0.04424110850337834,B,fcc,125.474409 +14,Tetra,allKp,DMol3,Ag,LDA,125.418922278511,0.00665566717778003,35.0,1.0,0.07804780946182324,0.07804780946182324,B,fcc,125.516809 +15,Tetra,allKp,DMol3,Ag,LDA,125.418922278511,0.00665566717778003,37.0,1.0,0.06416154757756255,0.06416154757756255,B,fcc,125.499393 +16,Tetra,allKp,DMol3,Ag,LDA,125.418922278511,0.00665566717778003,39.0,1.0,0.046590036357703465,0.046590036357703465,B,fcc,125.477355 +17,Tetra,allKp,DMol3,Ag,LDA,125.418922278511,0.00665566717778003,41.0,1.0,0.051531077061464974,0.051531077061464974,B,fcc,125.483552 +18,Tetra,allKp,DMol3,Ag,LDA,125.418922278511,0.00665566717778003,43.0,1.0,0.06682541993375045,0.06682541993375045,B,fcc,125.502734 +19,Tetra,allKp,DMol3,Ag,LDA,125.418922278511,0.00665566717778003,45.0,1.0,0.06501229639649811,0.06501229639649811,B,fcc,125.50046 +20,Tetra,allKp,DMol3,Ag,LDA,125.418922278511,0.00665566717778003,47.0,1.0,0.046943252596483014,0.046943252596483014,B,fcc,125.477798 +21,Tetra,allKp,DMol3,Ag,LDA,125.418922278511,0.00665566717778003,49.0,1.0,0.03729159893841342,0.03729159893841342,B,fcc,125.465693 +22,Tetra,allKp,DMol3,Ag,LDA,125.418922278511,0.00665566717778003,51.0,1.0,0.029221843740303288,0.029221843740303288,B,fcc,125.455572 +23,Tetra,allKp,DMol3,Ag,LDA,125.418922278511,0.00665566717778003,53.0,1.0,0.028831950420285888,0.028831950420285888,B,fcc,125.455083 +24,Tetra,allKp,DMol3,Ag,LDA,125.418922278511,0.00665566717778003,55.0,1.0,0.01597982276109348,0.01597982276109348,B,fcc,125.43896399999998 +25,Tetra,allKp,DMol3,Ag,LDA,125.418922278511,0.00665566717778003,57.0,1.0,0.012336831801688444,0.012336831801688444,B,fcc,125.434395 +26,Tetra,allKp,DMol3,Ag,LDA,125.418922278511,0.00665566717778003,59.0,1.0,0.010432812889231865,0.010432812889231865,B,fcc,125.432007 +0,Tetra,allKp,DMol3,Ag,LDA,16.8492193542696,7.0134926126045195e-06,7.0,1.0,0.06632565007688736,-0.06632565007688736,E0,fcc,16.838044 +1,Tetra,allKp,DMol3,Ag,LDA,16.8492193542696,7.0134926126045195e-06,9.0,1.0,0.030448617005509517,-0.030448617005509517,E0,fcc,16.844089 +2,Tetra,allKp,DMol3,Ag,LDA,16.8492193542696,7.0134926126045195e-06,11.0,1.0,0.010198420671420868,-0.010198420671420868,E0,fcc,16.847501 +3,Tetra,allKp,DMol3,Ag,LDA,16.8492193542696,7.0134926126045195e-06,13.0,1.0,0.003023014057149515,-0.003023014057149515,E0,fcc,16.84871 +4,Tetra,allKp,DMol3,Ag,LDA,16.8492193542696,7.0134926126045195e-06,15.0,1.0,0.0007219665661729426,0.0007219665661729426,E0,fcc,16.849341 +5,Tetra,allKp,DMol3,Ag,LDA,16.8492193542696,7.0134926126045195e-06,17.0,1.0,0.0031612487154410013,0.0031612487154410013,E0,fcc,16.849752 +6,Tetra,allKp,DMol3,Ag,LDA,16.8492193542696,7.0134926126045195e-06,19.0,1.0,0.003428323403317681,0.003428323403317681,E0,fcc,16.849797 +7,Tetra,allKp,DMol3,Ag,LDA,16.8492193542696,7.0134926126045195e-06,21.0,1.0,0.0020157950541083926,0.0020157950541083926,E0,fcc,16.849559 +8,Tetra,allKp,DMol3,Ag,LDA,16.8492193542696,7.0134926126045195e-06,23.0,1.0,0.001167091045981467,0.001167091045981467,E0,fcc,16.849416 +9,Tetra,allKp,DMol3,Ag,LDA,16.8492193542696,7.0134926126045195e-06,25.0,1.0,0.0006922916008439402,0.0006922916008439402,E0,fcc,16.849335999999994 +10,Tetra,allKp,DMol3,Ag,LDA,16.8492193542696,7.0134926126045195e-06,27.0,1.0,9.28573014047277e-05,9.28573014047277e-05,E0,fcc,16.849235 +11,Tetra,allKp,DMol3,Ag,LDA,16.8492193542696,7.0134926126045195e-06,29.0,1.0,0.00010299746971608346,-0.00010299746971608346,E0,fcc,16.849202 +12,Tetra,allKp,DMol3,Ag,LDA,16.8492193542696,7.0134926126045195e-06,31.0,1.0,0.00022169733098992246,-0.00022169733098992246,E0,fcc,16.849182 +13,Tetra,allKp,DMol3,Ag,LDA,16.8492193542696,7.0134926126045195e-06,33.0,1.0,0.0004769020327265677,-0.0004769020327265677,E0,fcc,16.849139 +14,Tetra,allKp,DMol3,Ag,LDA,16.8492193542696,7.0134926126045195e-06,35.0,1.0,0.0006074718801404418,-0.0006074718801404418,E0,fcc,16.849117 +15,Tetra,allKp,DMol3,Ag,LDA,16.8492193542696,7.0134926126045195e-06,37.0,1.0,0.0005481219495035223,-0.0005481219495035223,E0,fcc,16.849127 +16,Tetra,allKp,DMol3,Ag,LDA,16.8492193542696,7.0134926126045195e-06,39.0,1.0,0.0005362519633634872,-0.0005362519633634872,E0,fcc,16.849129 +17,Tetra,allKp,DMol3,Ag,LDA,16.8492193542696,7.0134926126045195e-06,41.0,1.0,0.0005065769980555702,-0.0005065769980555702,E0,fcc,16.849134 +18,Tetra,allKp,DMol3,Ag,LDA,16.8492193542696,7.0134926126045195e-06,43.0,1.0,0.0005065769980555702,-0.0005065769980555702,E0,fcc,16.849134 +19,Tetra,allKp,DMol3,Ag,LDA,16.8492193542696,7.0134926126045195e-06,45.0,1.0,0.0004472270674186507,-0.0004472270674186507,E0,fcc,16.849144 +20,Tetra,allKp,DMol3,Ag,LDA,16.8492193542696,7.0134926126045195e-06,47.0,1.0,0.0003582021714527287,-0.0003582021714527287,E0,fcc,16.849159 +21,Tetra,allKp,DMol3,Ag,LDA,16.8492193542696,7.0134926126045195e-06,49.0,1.0,0.00028104726162684197,-0.00028104726162684197,E0,fcc,16.849172 +22,Tetra,allKp,DMol3,Ag,LDA,16.8492193542696,7.0134926126045195e-06,51.0,1.0,0.00020389235177986983,-0.00020389235177986983,E0,fcc,16.849185000000002 +23,Tetra,allKp,DMol3,Ag,LDA,16.8492193542696,7.0134926126045195e-06,53.0,1.0,0.0001623474003319176,-0.0001623474003319176,E0,fcc,16.849192000000002 +24,Tetra,allKp,DMol3,Ag,LDA,16.8492193542696,7.0134926126045195e-06,55.0,1.0,0.00011486745583503321,-0.00011486745583503321,E0,fcc,16.8492 +25,Tetra,allKp,DMol3,Ag,LDA,16.8492193542696,7.0134926126045195e-06,57.0,1.0,0.00010299746971608346,-0.00010299746971608346,E0,fcc,16.849202 +26,Tetra,allKp,DMol3,Ag,LDA,16.8492193542696,7.0134926126045195e-06,59.0,1.0,9.112748357604837e-05,-9.112748357604837e-05,E0,fcc,16.849204 +0,Tetra,allKp,DMol3,Ag,LDA,16.355404559607102,4.86773802666388e-05,7.0,1.0,0.15165971295116326,-0.15165971295116326,v0,fcc,16.3306 +1,Tetra,allKp,DMol3,Ag,LDA,16.355404559607102,4.86773802666388e-05,9.0,1.0,0.013479089429224943,-0.013479089429224943,v0,fcc,16.3532 +2,Tetra,allKp,DMol3,Ag,LDA,16.355404559607102,4.86773802666388e-05,11.0,1.0,0.015313345493671127,-0.015313345493671127,v0,fcc,16.3529 +3,Tetra,allKp,DMol3,Ag,LDA,16.355404559607102,4.86773802666388e-05,13.0,1.0,0.009754820720470151,0.009754820720470151,v0,fcc,16.357 +4,Tetra,allKp,DMol3,Ag,LDA,16.355404559607102,4.86773802666388e-05,15.0,1.0,0.006086308591577786,0.006086308591577786,v0,fcc,16.3564 +5,Tetra,allKp,DMol3,Ag,LDA,16.355404559607102,4.86773802666388e-05,17.0,1.0,0.01586900760197915,0.01586900760197915,v0,fcc,16.358 +6,Tetra,allKp,DMol3,Ag,LDA,16.355404559607102,4.86773802666388e-05,19.0,1.0,0.007309145967875244,0.007309145967875244,v0,fcc,16.3566 +7,Tetra,allKp,DMol3,Ag,LDA,16.355404559607102,4.86773802666388e-05,21.0,1.0,0.006697727279726514,0.006697727279726514,v0,fcc,16.3565 +8,Tetra,allKp,DMol3,Ag,LDA,16.355404559607102,4.86773802666388e-05,23.0,1.0,0.0006392969780799401,-0.0006392969780799401,v0,fcc,16.3553 +9,Tetra,allKp,DMol3,Ag,LDA,16.355404559607102,4.86773802666388e-05,25.0,1.0,0.0011949590863662431,0.0011949590863662431,v0,fcc,16.3556 +10,Tetra,allKp,DMol3,Ag,LDA,16.355404559607102,4.86773802666388e-05,27.0,1.0,0.0030292151508124264,0.0030292151508124264,v0,fcc,16.3559 +11,Tetra,allKp,DMol3,Ag,LDA,16.355404559607102,4.86773802666388e-05,29.0,1.0,0.004863471215280332,0.004863471215280332,v0,fcc,16.3562 +12,Tetra,allKp,DMol3,Ag,LDA,16.355404559607102,4.86773802666388e-05,31.0,1.0,0.0036406338389828757,0.0036406338389828757,v0,fcc,16.355999999999998 +13,Tetra,allKp,DMol3,Ag,LDA,16.355404559607102,4.86773802666388e-05,33.0,1.0,0.0005835403982175153,0.0005835403982175153,v0,fcc,16.3555 +14,Tetra,allKp,DMol3,Ag,LDA,16.355404559607102,4.86773802666388e-05,35.0,1.0,0.0011949590863662431,0.0011949590863662431,v0,fcc,16.3556 +15,Tetra,allKp,DMol3,Ag,LDA,16.355404559607102,4.86773802666388e-05,37.0,1.0,0.0030292151508124264,0.0030292151508124264,v0,fcc,16.3559 +16,Tetra,allKp,DMol3,Ag,LDA,16.355404559607102,4.86773802666388e-05,39.0,1.0,0.0030292151508124264,0.0030292151508124264,v0,fcc,16.3559 +17,Tetra,allKp,DMol3,Ag,LDA,16.355404559607102,4.86773802666388e-05,41.0,1.0,0.0005835403982175153,0.0005835403982175153,v0,fcc,16.3555 +18,Tetra,allKp,DMol3,Ag,LDA,16.355404559607102,4.86773802666388e-05,43.0,1.0,2.787828993121233e-05,-2.787828993121233e-05,v0,fcc,16.3554 +19,Tetra,allKp,DMol3,Ag,LDA,16.355404559607102,4.86773802666388e-05,45.0,1.0,0.0005835403982175153,0.0005835403982175153,v0,fcc,16.3555 +20,Tetra,allKp,DMol3,Ag,LDA,16.355404559607102,4.86773802666388e-05,47.0,1.0,0.0005835403982175153,0.0005835403982175153,v0,fcc,16.3555 +21,Tetra,allKp,DMol3,Ag,LDA,16.355404559607102,4.86773802666388e-05,49.0,1.0,0.0006392969780799401,-0.0006392969780799401,v0,fcc,16.3553 +22,Tetra,allKp,DMol3,Ag,LDA,16.355404559607102,4.86773802666388e-05,51.0,1.0,0.0006392969780799401,-0.0006392969780799401,v0,fcc,16.3553 +23,Tetra,allKp,DMol3,Ag,LDA,16.355404559607102,4.86773802666388e-05,53.0,1.0,0.0006392969780799401,-0.0006392969780799401,v0,fcc,16.3553 +24,Tetra,allKp,DMol3,Ag,LDA,16.355404559607102,4.86773802666388e-05,55.0,1.0,2.787828993121233e-05,-2.787828993121233e-05,v0,fcc,16.3554 +25,Tetra,allKp,DMol3,Ag,LDA,16.355404559607102,4.86773802666388e-05,57.0,1.0,0.0005835403982175153,0.0005835403982175153,v0,fcc,16.3555 +26,Tetra,allKp,DMol3,Ag,LDA,16.355404559607102,4.86773802666388e-05,59.0,1.0,0.0005835403982175153,0.0005835403982175153,v0,fcc,16.3555 +0,Tetra,allKp,DMol3,Ag,LDA,5.7255286330089605,0.0009116996865112301,7.0,1.0,0.2961234515746488,-0.2961234515746488,dB,fcc,5.708574 +1,Tetra,allKp,DMol3,Ag,LDA,5.7255286330089605,0.0009116996865112301,9.0,1.0,0.09739944320268926,-0.09739944320268926,dB,fcc,5.719951999999998 +2,Tetra,allKp,DMol3,Ag,LDA,5.7255286330089605,0.0009116996865112301,11.0,1.0,0.2454381754017214,-0.2454381754017214,dB,fcc,5.711476 +3,Tetra,allKp,DMol3,Ag,LDA,5.7255286330089605,0.0009116996865112301,13.0,1.0,0.6752849472458479,-0.6752849472458479,dB,fcc,5.686865 +4,Tetra,allKp,DMol3,Ag,LDA,5.7255286330089605,0.0009116996865112301,15.0,1.0,0.1420066779875207,-0.1420066779875207,dB,fcc,5.717398 +5,Tetra,allKp,DMol3,Ag,LDA,5.7255286330089605,0.0009116996865112301,17.0,1.0,0.35919186379395074,-0.35919186379395074,dB,fcc,5.7049629999999985 +6,Tetra,allKp,DMol3,Ag,LDA,5.7255286330089605,0.0009116996865112301,19.0,1.0,0.10043381772448222,0.10043381772448222,dB,fcc,5.731279 +7,Tetra,allKp,DMol3,Ag,LDA,5.7255286330089605,0.0009116996865112301,21.0,1.0,0.2356527729728411,0.2356527729728411,dB,fcc,5.739021 +8,Tetra,allKp,DMol3,Ag,LDA,5.7255286330089605,0.0009116996865112301,23.0,1.0,0.3636933517542463,0.3636933517542463,dB,fcc,5.746352 +9,Tetra,allKp,DMol3,Ag,LDA,5.7255286330089605,0.0009116996865112301,25.0,1.0,0.16689056336126334,0.16689056336126334,dB,fcc,5.735084 +10,Tetra,allKp,DMol3,Ag,LDA,5.7255286330089605,0.0009116996865112301,27.0,1.0,0.027462389795321902,0.027462389795321902,dB,fcc,5.727101 +11,Tetra,allKp,DMol3,Ag,LDA,5.7255286330089605,0.0009116996865112301,29.0,1.0,0.15019806135247218,-0.15019806135247218,dB,fcc,5.716929 +12,Tetra,allKp,DMol3,Ag,LDA,5.7255286330089605,0.0009116996865112301,31.0,1.0,0.15253845659961893,-0.15253845659961893,dB,fcc,5.7167949999999985 +13,Tetra,allKp,DMol3,Ag,LDA,5.7255286330089605,0.0009116996865112301,33.0,1.0,0.00011584972123820857,-0.00011584972123820857,dB,fcc,5.725522 +14,Tetra,allKp,DMol3,Ag,LDA,5.7255286330089605,0.0009116996865112301,35.0,1.0,0.014297946293394884,-0.014297946293394884,dB,fcc,5.72471 +15,Tetra,allKp,DMol3,Ag,LDA,5.7255286330089605,0.0009116996865112301,37.0,1.0,0.1427751659791144,-0.1427751659791144,dB,fcc,5.717354 +16,Tetra,allKp,DMol3,Ag,LDA,5.7255286330089605,0.0009116996865112301,39.0,1.0,0.2042716709428788,-0.2042716709428788,dB,fcc,5.713833 +17,Tetra,allKp,DMol3,Ag,LDA,5.7255286330089605,0.0009116996865112301,41.0,1.0,0.06405754374916862,-0.06405754374916862,dB,fcc,5.721861 +18,Tetra,allKp,DMol3,Ag,LDA,5.7255286330089605,0.0009116996865112301,43.0,1.0,0.02748450160371321,-0.02748450160371321,dB,fcc,5.723955 +19,Tetra,allKp,DMol3,Ag,LDA,5.7255286330089605,0.0009116996865112301,45.0,1.0,0.07462425363360144,-0.07462425363360144,dB,fcc,5.721256 +20,Tetra,allKp,DMol3,Ag,LDA,5.7255286330089605,0.0009116996865112301,47.0,1.0,0.0802656541173366,-0.0802656541173366,dB,fcc,5.7209330000000005 +21,Tetra,allKp,DMol3,Ag,LDA,5.7255286330089605,0.0009116996865112301,49.0,1.0,0.04702854848086627,-0.04702854848086627,dB,fcc,5.722836 +22,Tetra,allKp,DMol3,Ag,LDA,5.7255286330089605,0.0009116996865112301,51.0,1.0,0.0007271469872719557,-0.0007271469872719557,dB,fcc,5.725487 +23,Tetra,allKp,DMol3,Ag,LDA,5.7255286330089605,0.0009116996865112301,53.0,1.0,0.002980214053543422,-0.002980214053543422,dB,fcc,5.725358 +24,Tetra,allKp,DMol3,Ag,LDA,5.7255286330089605,0.0009116996865112301,55.0,1.0,0.02758464924853176,0.02758464924853176,dB,fcc,5.727108 +25,Tetra,allKp,DMol3,Ag,LDA,5.7255286330089605,0.0009116996865112301,57.0,1.0,0.014786984106234297,-0.014786984106234297,dB,fcc,5.724682 +26,Tetra,allKp,DMol3,Ag,LDA,5.7255286330089605,0.0009116996865112301,59.0,1.0,0.04290665834412795,-0.04290665834412795,dB,fcc,5.723072 +0,Tetra,allKp,DMol3,Al,LDA,83.7796687045946,0.00878237583840272,7.0,1.0,4.86061279349756,4.86061279349756,B,fcc,87.851874 +1,Tetra,allKp,DMol3,Al,LDA,83.7796687045946,0.00878237583840272,10.0,1.0,1.9015583613999565,1.9015583613999565,B,fcc,85.372788 +2,Tetra,allKp,DMol3,Al,LDA,83.7796687045946,0.00878237583840272,12.0,1.0,0.9798113519510454,-0.9798113519510454,B,fcc,82.958786 +3,Tetra,allKp,DMol3,Al,LDA,83.7796687045946,0.00878237583840272,15.0,1.0,0.5504315208270973,-0.5504315208270973,B,fcc,83.318519 +4,Tetra,allKp,DMol3,Al,LDA,83.7796687045946,0.00878237583840272,17.0,1.0,0.10635600017563357,-0.10635600017563357,B,fcc,83.690564 +5,Tetra,allKp,DMol3,Al,LDA,83.7796687045946,0.00878237583840272,20.0,1.0,0.156349741447731,0.156349741447731,B,fcc,83.910658 +6,Tetra,allKp,DMol3,Al,LDA,83.7796687045946,0.00878237583840272,22.0,1.0,0.17527964345668273,-0.17527964345668273,B,fcc,83.63282 +7,Tetra,allKp,DMol3,Al,LDA,83.7796687045946,0.00878237583840272,25.0,1.0,0.14786558280887915,0.14786558280887915,B,fcc,83.90355 +8,Tetra,allKp,DMol3,Al,LDA,83.7796687045946,0.00878237583840272,27.0,1.0,0.1003433132468258,0.1003433132468258,B,fcc,83.863736 +9,Tetra,allKp,DMol3,Al,LDA,83.7796687045946,0.00878237583840272,30.0,1.0,0.051774250335530216,0.051774250335530216,B,fcc,83.823045 +10,Tetra,allKp,DMol3,Al,LDA,83.7796687045946,0.00878237583840272,33.0,1.0,0.0218044602909613,-0.0218044602909613,B,fcc,83.761401 +11,Tetra,allKp,DMol3,Al,LDA,83.7796687045946,0.00878237583840272,35.0,1.0,0.06155157377911119,-0.06155157377911119,B,fcc,83.728101 +12,Tetra,allKp,DMol3,Al,LDA,83.7796687045946,0.00878237583840272,37.0,1.0,0.025554773521596897,-0.025554773521596897,B,fcc,83.758259 +13,Tetra,allKp,DMol3,Al,LDA,83.7796687045946,0.00878237583840272,40.0,1.0,0.007205452931416914,-0.007205452931416914,B,fcc,83.77363199999998 +14,Tetra,allKp,DMol3,Al,LDA,83.7796687045946,0.00878237583840272,42.0,1.0,0.014282348903517587,-0.014282348903517587,B,fcc,83.767703 +15,Tetra,allKp,DMol3,Al,LDA,83.7796687045946,0.00878237583840272,45.0,1.0,0.02709165094151644,0.02709165094151644,B,fcc,83.802366 +16,Tetra,allKp,DMol3,Al,LDA,83.7796687045946,0.00878237583840272,47.0,1.0,0.011779355000068038,-0.011779355000068038,B,fcc,83.7698 +17,Tetra,allKp,DMol3,Al,LDA,83.7796687045946,0.00878237583840272,49.0,1.0,0.04553814211072983,-0.04553814211072983,B,fcc,83.741517 +18,Tetra,allKp,DMol3,Al,LDA,83.7796687045946,0.00878237583840272,51.0,1.0,0.012576684483859516,-0.012576684483859516,B,fcc,83.769132 +19,Tetra,allKp,DMol3,Al,LDA,83.7796687045946,0.00878237583840272,53.0,1.0,0.020349453343762647,-0.020349453343762647,B,fcc,83.76262 +20,Tetra,allKp,DMol3,Al,LDA,83.7796687045946,0.00878237583840272,55.0,1.0,0.01544562732878225,0.01544562732878225,B,fcc,83.792609 +21,Tetra,allKp,DMol3,Al,LDA,83.7796687045946,0.00878237583840272,57.0,1.0,0.003960035466709125,-0.003960035466709125,B,fcc,83.776351 +0,Tetra,allKp,DMol3,Al,LDA,20.649763958133498,1.82356699545634e-05,7.0,1.0,0.10508574421233936,-0.10508574421233936,E0,fcc,20.628064 +1,Tetra,allKp,DMol3,Al,LDA,20.649763958133498,1.82356699545634e-05,10.0,1.0,0.0012108703373621894,0.0012108703373621894,E0,fcc,20.650014 +2,Tetra,allKp,DMol3,Al,LDA,20.649763958133498,1.82356699545634e-05,12.0,1.0,0.010862312378247124,0.010862312378247124,E0,fcc,20.652007 +3,Tetra,allKp,DMol3,Al,LDA,20.649763958133498,1.82356699545634e-05,15.0,1.0,0.018707438372343455,0.018707438372343455,E0,fcc,20.653627 +4,Tetra,allKp,DMol3,Al,LDA,20.649763958133498,1.82356699545634e-05,17.0,1.0,0.0049005796654695314,-0.0049005796654695314,E0,fcc,20.648752 +5,Tetra,allKp,DMol3,Al,LDA,20.649763958133498,1.82356699545634e-05,20.0,1.0,0.002256887136567005,0.002256887136567005,E0,fcc,20.65023 +6,Tetra,allKp,DMol3,Al,LDA,20.649763958133498,1.82356699545634e-05,22.0,1.0,0.0012399263595580222,0.0012399263595580222,E0,fcc,20.65002 +7,Tetra,allKp,DMol3,Al,LDA,20.649763958133498,1.82356699545634e-05,25.0,1.0,0.002615244743712024,0.002615244743712024,E0,fcc,20.650304 +8,Tetra,allKp,DMol3,Al,LDA,20.649763958133498,1.82356699545634e-05,27.0,1.0,0.0016947318826855964,-0.0016947318826855964,E0,fcc,20.649414 +9,Tetra,allKp,DMol3,Al,LDA,20.649763958133498,1.82356699545634e-05,30.0,1.0,0.00014548285667054616,0.00014548285667054616,E0,fcc,20.649794 +10,Tetra,allKp,DMol3,Al,LDA,20.649763958133498,1.82356699545634e-05,33.0,1.0,0.00047962711197423495,0.00047962711197423495,E0,fcc,20.649863 +11,Tetra,allKp,DMol3,Al,LDA,20.649763958133498,1.82356699545634e-05,35.0,1.0,0.0002907629676669138,0.0002907629676669138,E0,fcc,20.649824 +12,Tetra,allKp,DMol3,Al,LDA,20.649763958133498,1.82356699545634e-05,37.0,1.0,0.00045016559844725,-0.00045016559844725,E0,fcc,20.649671 +13,Tetra,allKp,DMol3,Al,LDA,20.649763958133498,1.82356699545634e-05,40.0,1.0,5.790929873469133e-05,-5.790929873469133e-05,E0,fcc,20.649752 +14,Tetra,allKp,DMol3,Al,LDA,20.649763958133498,1.82356699545634e-05,42.0,1.0,4.378677896792741e-05,4.378677896792741e-05,E0,fcc,20.649773 +15,Tetra,allKp,DMol3,Al,LDA,20.649763958133498,1.82356699545634e-05,45.0,1.0,0.00020318940973105897,-0.00020318940973105897,E0,fcc,20.649722 +16,Tetra,allKp,DMol3,Al,LDA,20.649763958133498,1.82356699545634e-05,47.0,1.0,2.4010606167151747e-05,-2.4010606167151747e-05,E0,fcc,20.649759 +17,Tetra,allKp,DMol3,Al,LDA,20.649763958133498,1.82356699545634e-05,49.0,1.0,0.00026654961584278815,0.00026654961584278815,E0,fcc,20.649819 +18,Tetra,allKp,DMol3,Al,LDA,20.649763958133498,1.82356699545634e-05,51.0,1.0,0.00014992003571110074,-0.00014992003571110074,E0,fcc,20.649733 +19,Tetra,allKp,DMol3,Al,LDA,20.649763958133498,1.82356699545634e-05,53.0,1.0,8.252814190717398e-05,8.252814190717398e-05,E0,fcc,20.649781 +20,Tetra,allKp,DMol3,Al,LDA,20.649763958133498,1.82356699545634e-05,55.0,1.0,0.0001257066838697705,-0.0001257066838697705,E0,fcc,20.649738 +21,Tetra,allKp,DMol3,Al,LDA,20.649763958133498,1.82356699545634e-05,57.0,1.0,7.284280118096465e-05,7.284280118096465e-05,E0,fcc,20.649779 +0,Tetra,allKp,DMol3,Al,LDA,15.8173152454904,0.000273561996243111,7.0,1.0,0.3806919477537029,-0.3806919477537029,v0,fcc,15.7571 +1,Tetra,allKp,DMol3,Al,LDA,15.8173152454904,0.000273561996243111,10.0,1.0,0.3370688682809262,-0.3370688682809262,v0,fcc,15.764000000000001 +2,Tetra,allKp,DMol3,Al,LDA,15.8173152454904,0.000273561996243111,12.0,1.0,0.21441847092267655,-0.21441847092267655,v0,fcc,15.7834 +3,Tetra,allKp,DMol3,Al,LDA,15.8173152454904,0.000273561996243111,15.0,1.0,0.11010241131386854,-0.11010241131386854,v0,fcc,15.7999 +4,Tetra,allKp,DMol3,Al,LDA,15.8173152454904,0.000273561996243111,17.0,1.0,0.03594007213848069,0.03594007213848069,v0,fcc,15.823 +5,Tetra,allKp,DMol3,Al,LDA,15.8173152454904,0.000273561996243111,20.0,1.0,0.0007286033603799901,-0.0007286033603799901,v0,fcc,15.8172 +6,Tetra,allKp,DMol3,Al,LDA,15.8173152454904,0.000273561996243111,22.0,1.0,0.00831522587737829,-0.00831522587737829,v0,fcc,15.815999999999999 +7,Tetra,allKp,DMol3,Al,LDA,15.8173152454904,0.000273561996243111,25.0,1.0,0.009579662963554031,-0.009579662963554031,v0,fcc,15.8158 +8,Tetra,allKp,DMol3,Al,LDA,15.8173152454904,0.000273561996243111,27.0,1.0,0.02139904564755512,0.02139904564755512,v0,fcc,15.8207 +9,Tetra,allKp,DMol3,Al,LDA,15.8173152454904,0.000273561996243111,30.0,1.0,0.006225800613547285,0.006225800613547285,v0,fcc,15.8183 +10,Tetra,allKp,DMol3,Al,LDA,15.8173152454904,0.000273561996243111,33.0,1.0,0.003696926441207031,0.003696926441207031,v0,fcc,15.8179 +11,Tetra,allKp,DMol3,Al,LDA,15.8173152454904,0.000273561996243111,35.0,1.0,0.007050788791213778,-0.007050788791213778,v0,fcc,15.8162 +12,Tetra,allKp,DMol3,Al,LDA,15.8173152454904,0.000273561996243111,37.0,1.0,0.013180204587463329,0.013180204587463329,v0,fcc,15.8194 +13,Tetra,allKp,DMol3,Al,LDA,15.8173152454904,0.000273561996243111,40.0,1.0,0.003064707898124775,0.003064707898124775,v0,fcc,15.8178 +14,Tetra,allKp,DMol3,Al,LDA,15.8173152454904,0.000273561996243111,42.0,1.0,0.0011680522688780075,0.0011680522688780075,v0,fcc,15.8175 +15,Tetra,allKp,DMol3,Al,LDA,15.8173152454904,0.000273561996243111,45.0,1.0,0.0011680522688780075,0.0011680522688780075,v0,fcc,15.8175 +16,Tetra,allKp,DMol3,Al,LDA,15.8173152454904,0.000273561996243111,47.0,1.0,0.003696926441207031,0.003696926441207031,v0,fcc,15.8179 +17,Tetra,allKp,DMol3,Al,LDA,15.8173152454904,0.000273561996243111,49.0,1.0,0.005154133161967011,-0.005154133161967011,v0,fcc,15.8165 +18,Tetra,allKp,DMol3,Al,LDA,15.8173152454904,0.000273561996243111,51.0,1.0,0.0043291449842892855,0.0043291449842892855,v0,fcc,15.818 +19,Tetra,allKp,DMol3,Al,LDA,15.8173152454904,0.000273561996243111,53.0,1.0,0.0032574775327090127,-0.0032574775327090127,v0,fcc,15.8168 +20,Tetra,allKp,DMol3,Al,LDA,15.8173152454904,0.000273561996243111,55.0,1.0,0.0018002708119602636,0.0018002708119602636,v0,fcc,15.8176 +21,Tetra,allKp,DMol3,Al,LDA,15.8173152454904,0.000273561996243111,57.0,1.0,0.0011680522688780075,0.0011680522688780075,v0,fcc,15.8175 +0,Tetra,allKp,DMol3,Al,LDA,4.56150923579254,0.00428179858247232,7.0,1.0,0.7160401109407256,-0.7160401109407256,dB,fcc,4.528847 +1,Tetra,allKp,DMol3,Al,LDA,4.56150923579254,0.00428179858247232,10.0,1.0,6.6457119461425265,6.6457119461425265,dB,fcc,4.864654 +2,Tetra,allKp,DMol3,Al,LDA,4.56150923579254,0.00428179858247232,12.0,1.0,7.872389282690286,7.872389282690286,dB,fcc,4.920609 +3,Tetra,allKp,DMol3,Al,LDA,4.56150923579254,0.00428179858247232,15.0,1.0,3.818445939794239,3.818445939794239,dB,fcc,4.735688 +4,Tetra,allKp,DMol3,Al,LDA,4.56150923579254,0.00428179858247232,17.0,1.0,0.006483911183158457,0.006483911183158457,dB,fcc,4.5618050000000006 +5,Tetra,allKp,DMol3,Al,LDA,4.56150923579254,0.00428179858247232,20.0,1.0,0.45430656217754795,-0.45430656217754795,dB,fcc,4.540786 +6,Tetra,allKp,DMol3,Al,LDA,4.56150923579254,0.00428179858247232,22.0,1.0,0.7003112907631749,0.7003112907631749,dB,fcc,4.593454 +7,Tetra,allKp,DMol3,Al,LDA,4.56150923579254,0.00428179858247232,25.0,1.0,0.1196366270557973,-0.1196366270557973,dB,fcc,4.556051999999998 +8,Tetra,allKp,DMol3,Al,LDA,4.56150923579254,0.00428179858247232,27.0,1.0,0.20368775579002008,-0.20368775579002008,dB,fcc,4.552218 +9,Tetra,allKp,DMol3,Al,LDA,4.56150923579254,0.00428179858247232,30.0,1.0,0.3656955391353503,-0.3656955391353503,dB,fcc,4.544828 +10,Tetra,allKp,DMol3,Al,LDA,4.56150923579254,0.00428179858247232,33.0,1.0,0.4012320231411413,-0.4012320231411413,dB,fcc,4.543207 +11,Tetra,allKp,DMol3,Al,LDA,4.56150923579254,0.00428179858247232,35.0,1.0,0.4740703808681861,0.4740703808681861,dB,fcc,4.5831339999999985 +12,Tetra,allKp,DMol3,Al,LDA,4.56150923579254,0.00428179858247232,37.0,1.0,0.6502943271446985,-0.6502943271446985,dB,fcc,4.531846 +13,Tetra,allKp,DMol3,Al,LDA,4.56150923579254,0.00428179858247232,40.0,1.0,0.08732276066186545,-0.08732276066186545,dB,fcc,4.557526 +14,Tetra,allKp,DMol3,Al,LDA,4.56150923579254,0.00428179858247232,42.0,1.0,0.02330885980012021,-0.02330885980012021,dB,fcc,4.560446 +15,Tetra,allKp,DMol3,Al,LDA,4.56150923579254,0.00428179858247232,45.0,1.0,0.04149425353801578,0.04149425353801578,dB,fcc,4.563402 +16,Tetra,allKp,DMol3,Al,LDA,4.56150923579254,0.00428179858247232,47.0,1.0,0.20879571431768096,-0.20879571431768096,dB,fcc,4.551985 +17,Tetra,allKp,DMol3,Al,LDA,4.56150923579254,0.00428179858247232,49.0,1.0,0.2992159722129436,0.2992159722129436,dB,fcc,4.575158 +18,Tetra,allKp,DMol3,Al,LDA,4.56150923579254,0.00428179858247232,51.0,1.0,0.11025376761439047,-0.11025376761439047,dB,fcc,4.5564800000000005 +19,Tetra,allKp,DMol3,Al,LDA,4.56150923579254,0.00428179858247232,53.0,1.0,0.2206674082445674,0.2206674082445674,dB,fcc,4.571575 +20,Tetra,allKp,DMol3,Al,LDA,4.56150923579254,0.00428179858247232,55.0,1.0,0.022760795580414685,-0.022760795580414685,dB,fcc,4.560471 +21,Tetra,allKp,DMol3,Al,LDA,4.56150923579254,0.00428179858247232,57.0,1.0,0.10740383367192564,-0.10740383367192564,dB,fcc,4.55661 +0,Tetra,allKp,DMol3,Au,LDA,176.03393543862305,0.00418247486614449,7.0,1.0,1.3293388888603554,1.3293388888603554,B,fcc,178.374023 +1,Tetra,allKp,DMol3,Au,LDA,176.03393543862305,0.00418247486614449,9.0,1.0,0.14754914200478178,0.14754914200478178,B,fcc,176.293672 +2,Tetra,allKp,DMol3,Au,LDA,176.03393543862305,0.00418247486614449,11.0,1.0,0.2597780010334928,-0.2597780010334928,B,fcc,175.576638 +3,Tetra,allKp,DMol3,Au,LDA,176.03393543862305,0.00418247486614449,13.0,1.0,0.058264652847418726,0.058264652847418726,B,fcc,176.136501 +4,Tetra,allKp,DMol3,Au,LDA,176.03393543862305,0.00418247486614449,15.0,1.0,0.005202156819441807,0.005202156819441807,B,fcc,176.043093 +5,Tetra,allKp,DMol3,Au,LDA,176.03393543862305,0.00418247486614449,17.0,1.0,0.09516371840784422,-0.09516371840784422,B,fcc,175.866415 +6,Tetra,allKp,DMol3,Au,LDA,176.03393543862305,0.00418247486614449,19.0,1.0,0.14006358376792571,-0.14006358376792571,B,fcc,175.787376 +7,Tetra,allKp,DMol3,Au,LDA,176.03393543862305,0.00418247486614449,21.0,1.0,0.139093884376864,-0.139093884376864,B,fcc,175.789083 +8,Tetra,allKp,DMol3,Au,LDA,176.03393543862305,0.00418247486614449,23.0,1.0,0.08649379918915567,-0.08649379918915567,B,fcc,175.881677 +9,Tetra,allKp,DMol3,Au,LDA,176.03393543862305,0.00418247486614449,25.0,1.0,0.042229606716350336,-0.042229606716350336,B,fcc,175.959597 +10,Tetra,allKp,DMol3,Au,LDA,176.03393543862305,0.00418247486614449,27.0,1.0,0.044384304894602565,-0.044384304894602565,B,fcc,175.955804 +11,Tetra,allKp,DMol3,Au,LDA,176.03393543862305,0.00418247486614449,29.0,1.0,0.03716069771437399,-0.03716069771437399,B,fcc,175.96851999999996 +12,Tetra,allKp,DMol3,Au,LDA,176.03393543862305,0.00418247486614449,31.0,1.0,0.0335897953287889,-0.0335897953287889,B,fcc,175.974806 +13,Tetra,allKp,DMol3,Au,LDA,176.03393543862305,0.00418247486614449,33.0,1.0,0.0334494814743118,-0.0334494814743118,B,fcc,175.975053 +14,Tetra,allKp,DMol3,Au,LDA,176.03393543862305,0.00418247486614449,35.0,1.0,0.01328916414029531,-0.01328916414029531,B,fcc,176.010542 +15,Tetra,allKp,DMol3,Au,LDA,176.03393543862305,0.00418247486614449,37.0,1.0,0.016082943639527062,-0.016082943639527062,B,fcc,176.005624 +16,Tetra,allKp,DMol3,Au,LDA,176.03393543862305,0.00418247486614449,39.0,1.0,0.016385726167617725,-0.016385726167617725,B,fcc,176.005091 +17,Tetra,allKp,DMol3,Au,LDA,176.03393543862305,0.00418247486614449,41.0,1.0,0.0154194352102755,-0.0154194352102755,B,fcc,176.006792 +18,Tetra,allKp,DMol3,Au,LDA,176.03393543862305,0.00418247486614449,43.0,1.0,0.0024151244545265525,-0.0024151244545265525,B,fcc,176.029684 +19,Tetra,allKp,DMol3,Au,LDA,176.03393543862305,0.00418247486614449,45.0,1.0,0.009214949709920492,-0.009214949709920492,B,fcc,176.01771399999996 +20,Tetra,allKp,DMol3,Au,LDA,176.03393543862305,0.00418247486614449,47.0,1.0,0.00717613827787333,-0.00717613827787333,B,fcc,176.021303 +21,Tetra,allKp,DMol3,Au,LDA,176.03393543862305,0.00418247486614449,49.0,1.0,0.013596491246657127,-0.013596491246657127,B,fcc,176.010001 +22,Tetra,allKp,DMol3,Au,LDA,176.03393543862305,0.00418247486614449,51.0,1.0,0.011300343069360012,-0.011300343069360012,B,fcc,176.014043 +23,Tetra,allKp,DMol3,Au,LDA,176.03393543862305,0.00418247486614449,53.0,1.0,0.0034711708329501195,-0.0034711708329501195,B,fcc,176.027825 +24,Tetra,allKp,DMol3,Au,LDA,176.03393543862305,0.00418247486614449,55.0,1.0,0.00313437370085145,0.00313437370085145,B,fcc,176.039453 +25,Tetra,allKp,DMol3,Au,LDA,176.03393543862305,0.00418247486614449,57.0,1.0,0.002062351565340171,-0.002062351565340171,B,fcc,176.030305 +26,Tetra,allKp,DMol3,Au,LDA,176.03393543862305,0.00418247486614449,59.0,1.0,0.008499178630405342,-0.008499178630405342,B,fcc,176.018974 +0,Tetra,allKp,DMol3,Au,LDA,19.9448693238845,5.64604314595442e-06,7.0,1.0,0.07698382794674193,-0.07698382794674193,E0,fcc,19.929515 +1,Tetra,allKp,DMol3,Au,LDA,19.9448693238845,5.64604314595442e-06,9.0,1.0,0.023847355464015348,-0.023847355464015348,E0,fcc,19.940113 +2,Tetra,allKp,DMol3,Au,LDA,19.9448693238845,5.64604314595442e-06,11.0,1.0,0.00814908264429665,-0.00814908264429665,E0,fcc,19.943244 +3,Tetra,allKp,DMol3,Au,LDA,19.9448693238845,5.64604314595442e-06,13.0,1.0,0.002814377348808239,-0.002814377348808239,E0,fcc,19.944308 +4,Tetra,allKp,DMol3,Au,LDA,19.9448693238845,5.64604314595442e-06,15.0,1.0,0.0005431165416101721,-0.0005431165416101721,E0,fcc,19.944761 +5,Tetra,allKp,DMol3,Au,LDA,19.9448693238845,5.64604314595442e-06,17.0,1.0,0.0007955736030335229,0.0007955736030335229,E0,fcc,19.945028 +6,Tetra,allKp,DMol3,Au,LDA,19.9448693238845,5.64604314595442e-06,19.0,1.0,0.0013019695004478258,0.0013019695004478258,E0,fcc,19.945129 +7,Tetra,allKp,DMol3,Au,LDA,19.9448693238845,5.64604314595442e-06,21.0,1.0,0.0015376190764633086,0.0015376190764633086,E0,fcc,19.945176 +8,Tetra,allKp,DMol3,Au,LDA,19.9448693238845,5.64604314595442e-06,23.0,1.0,0.001497508510326192,0.001497508510326192,E0,fcc,19.945168 +9,Tetra,allKp,DMol3,Au,LDA,19.9448693238845,5.64604314595442e-06,25.0,1.0,0.001031223179049006,0.001031223179049006,E0,fcc,19.945075 +10,Tetra,allKp,DMol3,Au,LDA,19.9448693238845,5.64604314595442e-06,27.0,1.0,0.0006702280838683923,0.0006702280838683923,E0,fcc,19.945003 +11,Tetra,allKp,DMol3,Au,LDA,19.9448693238845,5.64604314595442e-06,29.0,1.0,0.0004044955832411653,0.0004044955832411653,E0,fcc,19.94495 +12,Tetra,allKp,DMol3,Au,LDA,19.9448693238845,5.64604314595442e-06,31.0,1.0,0.0002791500640938473,0.0002791500640938473,E0,fcc,19.944925 +13,Tetra,allKp,DMol3,Au,LDA,19.9448693238845,5.64604314595442e-06,33.0,1.0,0.00021898421488817198,0.00021898421488817198,E0,fcc,19.944913 +14,Tetra,allKp,DMol3,Au,LDA,19.9448693238845,5.64604314595442e-06,35.0,1.0,9.865251649463412e-05,9.865251649463412e-05,E0,fcc,19.944889 +15,Tetra,allKp,DMol3,Au,LDA,19.9448693238845,5.64604314595442e-06,37.0,1.0,8.361105419766844e-05,8.361105419766844e-05,E0,fcc,19.944886 +16,Tetra,allKp,DMol3,Au,LDA,19.9448693238845,5.64604314595442e-06,39.0,1.0,4.3500488060551595e-05,4.3500488060551595e-05,E0,fcc,19.944878 +17,Tetra,allKp,DMol3,Au,LDA,19.9448693238845,5.64604314595442e-06,41.0,1.0,3.3899219412474037e-06,3.3899219412474037e-06,E0,fcc,19.94487 +18,Tetra,allKp,DMol3,Au,LDA,19.9448693238845,5.64604314595442e-06,43.0,1.0,8.184503110457908e-05,-8.184503110457908e-05,E0,fcc,19.944853 +19,Tetra,allKp,DMol3,Au,LDA,19.9448693238845,5.64604314595442e-06,45.0,1.0,6.680356878980076e-05,-6.680356878980076e-05,E0,fcc,19.944856 +20,Tetra,allKp,DMol3,Au,LDA,19.9448693238845,5.64604314595442e-06,47.0,1.0,2.6693002652683906e-05,-2.6693002652683906e-05,E0,fcc,19.944864000000006 +21,Tetra,allKp,DMol3,Au,LDA,19.9448693238845,5.64604314595442e-06,49.0,1.0,2.8459025763585933e-05,2.8459025763585933e-05,E0,fcc,19.944875 +22,Tetra,allKp,DMol3,Au,LDA,19.9448693238845,5.64604314595442e-06,51.0,1.0,3.3899219412474037e-06,3.3899219412474037e-06,E0,fcc,19.94487 +23,Tetra,allKp,DMol3,Au,LDA,19.9448693238845,5.64604314595442e-06,53.0,1.0,3.672064419586945e-05,-3.672064419586945e-05,E0,fcc,19.944862 +24,Tetra,allKp,DMol3,Au,LDA,19.9448693238845,5.64604314595442e-06,55.0,1.0,4.674828572124233e-05,-4.674828572124233e-05,E0,fcc,19.94486 +25,Tetra,allKp,DMol3,Au,LDA,19.9448693238845,5.64604314595442e-06,57.0,1.0,3.3899219412474037e-06,3.3899219412474037e-06,E0,fcc,19.94487 +26,Tetra,allKp,DMol3,Au,LDA,19.9448693238845,5.64604314595442e-06,59.0,1.0,6.856959188289013e-05,6.856959188289013e-05,E0,fcc,19.944883 +0,Tetra,allKp,DMol3,Au,LDA,16.911450086431,4.10922809266369e-05,7.0,1.0,0.19779549512337988,-0.19779549512337988,v0,fcc,16.878 +1,Tetra,allKp,DMol3,Au,LDA,16.911450086431,4.10922809266369e-05,9.0,1.0,0.07480190265380056,-0.07480190265380056,v0,fcc,16.8988 +2,Tetra,allKp,DMol3,Au,LDA,16.911450086431,4.10922809266369e-05,11.0,1.0,0.017443291698373418,0.017443291698373418,v0,fcc,16.9144 +3,Tetra,allKp,DMol3,Au,LDA,16.911450086431,4.10922809266369e-05,13.0,1.0,0.002069092639670757,0.002069092639670757,v0,fcc,16.9118 +4,Tetra,allKp,DMol3,Au,LDA,16.911450086431,4.10922809266369e-05,15.0,1.0,0.011531160373780826,-0.011531160373780826,v0,fcc,16.9095 +5,Tetra,allKp,DMol3,Au,LDA,16.911450086431,4.10922809266369e-05,17.0,1.0,0.0038440608444505,-0.0038440608444505,v0,fcc,16.9108 +6,Tetra,allKp,DMol3,Au,LDA,16.911450086431,4.10922809266369e-05,19.0,1.0,0.01921825990313216,-0.01921825990313216,v0,fcc,16.9082 +7,Tetra,allKp,DMol3,Au,LDA,16.911450086431,4.10922809266369e-05,21.0,1.0,0.013305106419031907,-0.013305106419031907,v0,fcc,16.9092 +8,Tetra,allKp,DMol3,Au,LDA,16.911450086431,4.10922809266369e-05,23.0,1.0,0.005618006889680576,-0.005618006889680576,v0,fcc,16.9105 +9,Tetra,allKp,DMol3,Au,LDA,16.911450086431,4.10922809266369e-05,25.0,1.0,0.0002951465944406823,0.0002951465944406823,v0,fcc,16.9115 +10,Tetra,allKp,DMol3,Au,LDA,16.911450086431,4.10922809266369e-05,27.0,1.0,0.0014777772912607323,0.0014777772912607323,v0,fcc,16.9117 +11,Tetra,allKp,DMol3,Au,LDA,16.911450086431,4.10922809266369e-05,29.0,1.0,0.0038430386849008322,0.0038430386849008322,v0,fcc,16.9121 +12,Tetra,allKp,DMol3,Au,LDA,16.911450086431,4.10922809266369e-05,31.0,1.0,0.003251723336490807,0.003251723336490807,v0,fcc,16.912 +13,Tetra,allKp,DMol3,Au,LDA,16.911450086431,4.10922809266369e-05,33.0,1.0,0.002069092639670757,0.002069092639670757,v0,fcc,16.9118 +14,Tetra,allKp,DMol3,Au,LDA,16.911450086431,4.10922809266369e-05,35.0,1.0,0.0014777772912607323,0.0014777772912607323,v0,fcc,16.9117 +15,Tetra,allKp,DMol3,Au,LDA,16.911450086431,4.10922809266369e-05,37.0,1.0,0.003251723336490807,0.003251723336490807,v0,fcc,16.912 +16,Tetra,allKp,DMol3,Au,LDA,16.911450086431,4.10922809266369e-05,39.0,1.0,0.0038430386849008322,0.0038430386849008322,v0,fcc,16.9121 +17,Tetra,allKp,DMol3,Au,LDA,16.911450086431,4.10922809266369e-05,41.0,1.0,0.0026604079880807826,0.0026604079880807826,v0,fcc,16.9119 +18,Tetra,allKp,DMol3,Au,LDA,16.911450086431,4.10922809266369e-05,43.0,1.0,0.002069092639670757,0.002069092639670757,v0,fcc,16.9118 +19,Tetra,allKp,DMol3,Au,LDA,16.911450086431,4.10922809266369e-05,45.0,1.0,0.0014777772912607323,0.0014777772912607323,v0,fcc,16.9117 +20,Tetra,allKp,DMol3,Au,LDA,16.911450086431,4.10922809266369e-05,47.0,1.0,0.0014777772912607323,0.0014777772912607323,v0,fcc,16.9117 +21,Tetra,allKp,DMol3,Au,LDA,16.911450086431,4.10922809266369e-05,49.0,1.0,0.002069092639670757,0.002069092639670757,v0,fcc,16.9118 +22,Tetra,allKp,DMol3,Au,LDA,16.911450086431,4.10922809266369e-05,51.0,1.0,0.0008864619428507072,0.0008864619428507072,v0,fcc,16.9116 +23,Tetra,allKp,DMol3,Au,LDA,16.911450086431,4.10922809266369e-05,53.0,1.0,0.0002951465944406823,0.0002951465944406823,v0,fcc,16.9115 +24,Tetra,allKp,DMol3,Au,LDA,16.911450086431,4.10922809266369e-05,55.0,1.0,0.0008864619428507072,0.0008864619428507072,v0,fcc,16.9116 +25,Tetra,allKp,DMol3,Au,LDA,16.911450086431,4.10922809266369e-05,57.0,1.0,0.0008864619428507072,0.0008864619428507072,v0,fcc,16.9116 +26,Tetra,allKp,DMol3,Au,LDA,16.911450086431,4.10922809266369e-05,59.0,1.0,0.0002951465944406823,0.0002951465944406823,v0,fcc,16.9115 +0,Tetra,allKp,DMol3,Au,LDA,5.7031179822379015,0.000624284167904579,7.0,1.0,0.605914481687418,0.605914481687418,dB,fcc,5.737674 +1,Tetra,allKp,DMol3,Au,LDA,5.7031179822379015,0.000624284167904579,9.0,1.0,1.0418514564691301,1.0418514564691301,dB,fcc,5.762536 +2,Tetra,allKp,DMol3,Au,LDA,5.7031179822379015,0.000624284167904579,11.0,1.0,1.1303813534750744,-1.1303813534750744,dB,fcc,5.638651 +3,Tetra,allKp,DMol3,Au,LDA,5.7031179822379015,0.000624284167904579,13.0,1.0,0.3037107472061224,-0.3037107472061224,dB,fcc,5.685797 +4,Tetra,allKp,DMol3,Au,LDA,5.7031179822379015,0.000624284167904579,15.0,1.0,0.483981180962126,0.483981180962126,dB,fcc,5.73072 +5,Tetra,allKp,DMol3,Au,LDA,5.7031179822379015,0.000624284167904579,17.0,1.0,0.07438005405310981,-0.07438005405310981,dB,fcc,5.698876 +6,Tetra,allKp,DMol3,Au,LDA,5.7031179822379015,0.000624284167904579,19.0,1.0,0.6411758949400056,0.6411758949400056,dB,fcc,5.739685 +7,Tetra,allKp,DMol3,Au,LDA,5.7031179822379015,0.000624284167904579,21.0,1.0,0.5186464290975739,0.5186464290975739,dB,fcc,5.732697 +8,Tetra,allKp,DMol3,Au,LDA,5.7031179822379015,0.000624284167904579,23.0,1.0,0.1934909604968054,0.1934909604968054,dB,fcc,5.714153 +9,Tetra,allKp,DMol3,Au,LDA,5.7031179822379015,0.000624284167904579,25.0,1.0,0.01222107345616882,-0.01222107345616882,dB,fcc,5.702421 +10,Tetra,allKp,DMol3,Au,LDA,5.7031179822379015,0.000624284167904579,27.0,1.0,0.058529075644181486,-0.058529075644181486,dB,fcc,5.6997800000000005 +11,Tetra,allKp,DMol3,Au,LDA,5.7031179822379015,0.000624284167904579,29.0,1.0,0.1608765988442907,-0.1608765988442907,dB,fcc,5.693943 +12,Tetra,allKp,DMol3,Au,LDA,5.7031179822379015,0.000624284167904579,31.0,1.0,0.13483821063937015,-0.13483821063937015,dB,fcc,5.695428 +13,Tetra,allKp,DMol3,Au,LDA,5.7031179822379015,0.000624284167904579,33.0,1.0,0.02303971690562415,-0.02303971690562415,dB,fcc,5.701804 +14,Tetra,allKp,DMol3,Au,LDA,5.7031179822379015,0.000624284167904579,35.0,1.0,0.02623157659999536,0.02623157659999536,dB,fcc,5.704614 +15,Tetra,allKp,DMol3,Au,LDA,5.7031179822379015,0.000624284167904579,37.0,1.0,0.07155703688071871,-0.07155703688071871,dB,fcc,5.6990370000000015 +16,Tetra,allKp,DMol3,Au,LDA,5.7031179822379015,0.000624284167904579,39.0,1.0,0.11832093004068647,-0.11832093004068647,dB,fcc,5.69637 +17,Tetra,allKp,DMol3,Au,LDA,5.7031179822379015,0.000624284167904579,41.0,1.0,0.04520303184907441,-0.04520303184907441,dB,fcc,5.70054 +18,Tetra,allKp,DMol3,Au,LDA,5.7031179822379015,0.000624284167904579,43.0,1.0,0.014851213678897978,-0.014851213678897978,dB,fcc,5.702271 +19,Tetra,allKp,DMol3,Au,LDA,5.7031179822379015,0.000624284167904579,45.0,1.0,0.0030857197492557896,-0.0030857197492557896,dB,fcc,5.702942 +20,Tetra,allKp,DMol3,Au,LDA,5.7031179822379015,0.000624284167904579,47.0,1.0,0.03582219838803771,-0.03582219838803771,dB,fcc,5.701075 +21,Tetra,allKp,DMol3,Au,LDA,5.7031179822379015,0.000624284167904579,49.0,1.0,0.045413443066890255,-0.045413443066890255,dB,fcc,5.700528 +22,Tetra,allKp,DMol3,Au,LDA,5.7031179822379015,0.000624284167904579,51.0,1.0,0.012449018942138576,-0.012449018942138576,dB,fcc,5.702408 +23,Tetra,allKp,DMol3,Au,LDA,5.7031179822379015,0.000624284167904579,53.0,1.0,0.010661146481498544,0.010661146481498544,dB,fcc,5.7037260000000005 +24,Tetra,allKp,DMol3,Au,LDA,5.7031179822379015,0.000624284167904579,55.0,1.0,0.017007928661518134,-0.017007928661518134,dB,fcc,5.702148 +25,Tetra,allKp,DMol3,Au,LDA,5.7031179822379015,0.000624284167904579,57.0,1.0,0.03999535420809341,-0.03999535420809341,dB,fcc,5.700837 +26,Tetra,allKp,DMol3,Au,LDA,5.7031179822379015,0.000624284167904579,59.0,1.0,0.006610730538489099,0.006610730538489099,dB,fcc,5.703494999999998 +0,Tetra,allKp,DMol3,Cr,LDA,290.739478413514,0.00543784305734624,7.0,1.0,0.14113749386671814,-0.14113749386671814,B,bcc,290.329136 +1,Tetra,allKp,DMol3,Cr,LDA,290.739478413514,0.00543784305734624,9.0,1.0,0.0259897922698098,0.0259897922698098,B,bcc,290.815041 +2,Tetra,allKp,DMol3,Cr,LDA,290.739478413514,0.00543784305734624,11.0,1.0,0.027298180116124903,0.027298180116124903,B,bcc,290.818845 +3,Tetra,allKp,DMol3,Cr,LDA,290.739478413514,0.00543784305734624,13.0,1.0,0.15195783383968886,-0.15195783383968886,B,bcc,290.297677 +4,Tetra,allKp,DMol3,Cr,LDA,290.739478413514,0.00543784305734624,15.0,1.0,0.23201163364357424,-0.23201163364357424,B,bcc,290.064929 +5,Tetra,allKp,DMol3,Cr,LDA,290.739478413514,0.00543784305734624,17.0,1.0,0.021376383704449085,0.021376383704449085,B,bcc,290.801628 +6,Tetra,allKp,DMol3,Cr,LDA,290.739478413514,0.00543784305734624,19.0,1.0,0.007508582471542142,-0.007508582471542142,B,bcc,290.717648 +7,Tetra,allKp,DMol3,Cr,LDA,290.739478413514,0.00543784305734624,21.0,1.0,0.06226138070472925,-0.06226138070472925,B,bcc,290.55846 +8,Tetra,allKp,DMol3,Cr,LDA,290.739478413514,0.00543784305734624,23.0,1.0,0.011860992072403272,0.011860992072403272,B,bcc,290.773963 +9,Tetra,allKp,DMol3,Cr,LDA,290.739478413514,0.00543784305734624,25.0,1.0,0.003546272274495588,-0.003546272274495588,B,bcc,290.729168 +10,Tetra,allKp,DMol3,Cr,LDA,290.739478413514,0.00543784305734624,27.0,1.0,0.010937769334782516,-0.010937769334782516,B,bcc,290.707678 +11,Tetra,allKp,DMol3,Cr,LDA,290.739478413514,0.00543784305734624,29.0,1.0,0.0047652329809381114,-0.0047652329809381114,B,bcc,290.7256240000001 +12,Tetra,allKp,DMol3,Cr,LDA,290.739478413514,0.00543784305734624,31.0,1.0,0.010296301581525844,-0.010296301581525844,B,bcc,290.709543 +13,Tetra,allKp,DMol3,Cr,LDA,290.739478413514,0.00543784305734624,33.0,1.0,0.00393184082752764,-0.00393184082752764,B,bcc,290.728047 +14,Tetra,allKp,DMol3,Cr,LDA,290.739478413514,0.00543784305734624,35.0,1.0,0.00555047205906115,-0.00555047205906115,B,bcc,290.723341 +15,Tetra,allKp,DMol3,Cr,LDA,290.739478413514,0.00543784305734624,37.0,1.0,0.007319753626202411,-0.007319753626202411,B,bcc,290.7181970000001 +16,Tetra,allKp,DMol3,Cr,LDA,290.739478413514,0.00543784305734624,39.0,1.0,0.0011847673748360307,0.0011847673748360307,B,bcc,290.742923 +17,Tetra,allKp,DMol3,Cr,LDA,290.739478413514,0.00543784305734624,41.0,1.0,0.0032962797272408765,0.0032962797272408765,B,bcc,290.7490620000001 +18,Tetra,allKp,DMol3,Cr,LDA,290.739478413514,0.00543784305734624,43.0,1.0,0.007789934011588081,-0.007789934011588081,B,bcc,290.71683 +19,Tetra,allKp,DMol3,Cr,LDA,290.739478413514,0.00543784305734624,45.0,1.0,0.0039050721793782244,0.0039050721793782244,B,bcc,290.750832 +20,Tetra,allKp,DMol3,Cr,LDA,290.739478413514,0.00543784305734624,47.0,1.0,0.001828583288032004,-0.001828583288032004,B,bcc,290.734162 +21,Tetra,allKp,DMol3,Cr,LDA,290.739478413514,0.00543784305734624,49.0,1.0,0.008542557282392426,0.008542557282392426,B,bcc,290.764315 +22,Tetra,allKp,DMol3,Cr,LDA,290.739478413514,0.00543784305734624,51.0,1.0,0.0061090477326690975,-0.0061090477326690975,B,bcc,290.721717 +23,Tetra,allKp,DMol3,Cr,LDA,290.739478413514,0.00543784305734624,53.0,1.0,0.00045071743305296935,-0.00045071743305296935,B,bcc,290.7381680000001 +24,Tetra,allKp,DMol3,Cr,LDA,290.739478413514,0.00543784305734624,55.0,1.0,0.0006189687399105285,0.0006189687399105285,B,bcc,290.741278 +25,Tetra,allKp,DMol3,Cr,LDA,290.739478413514,0.00543784305734624,57.0,1.0,0.003420445871416099,0.003420445871416099,B,bcc,290.749423 +26,Tetra,allKp,DMol3,Cr,LDA,290.739478413514,0.00543784305734624,59.0,1.0,0.003320984672148325,-0.003320984672148325,B,bcc,290.729823 +0,Tetra,allKp,DMol3,Cr,LDA,11.2894414724356,4.03897098215916e-06,7.0,1.0,0.2147717194300653,0.2147717194300653,E0,bcc,11.313688 +1,Tetra,allKp,DMol3,Cr,LDA,11.2894414724356,4.03897098215916e-06,9.0,1.0,0.02333620818029158,0.02333620818029158,E0,bcc,11.292076 +2,Tetra,allKp,DMol3,Cr,LDA,11.2894414724356,4.03897098215916e-06,11.0,1.0,0.031582851756720806,0.031582851756720806,E0,bcc,11.293007 +3,Tetra,allKp,DMol3,Cr,LDA,11.2894414724356,4.03897098215916e-06,13.0,1.0,0.023433644355727992,0.023433644355727992,E0,bcc,11.292087 +4,Tetra,allKp,DMol3,Cr,LDA,11.2894414724356,4.03897098215916e-06,15.0,1.0,0.01241449869615606,0.01241449869615606,E0,bcc,11.290843 +5,Tetra,allKp,DMol3,Cr,LDA,11.2894414724356,4.03897098215916e-06,17.0,1.0,0.007826140616047953,0.007826140616047953,E0,bcc,11.290325 +6,Tetra,allKp,DMol3,Cr,LDA,11.2894414724356,4.03897098215916e-06,19.0,1.0,0.006063431623878921,0.006063431623878921,E0,bcc,11.290126 +7,Tetra,allKp,DMol3,Cr,LDA,11.2894414724356,4.03897098215916e-06,21.0,1.0,0.004557599821535406,0.004557599821535406,E0,bcc,11.289956 +8,Tetra,allKp,DMol3,Cr,LDA,11.2894414724356,4.03897098215916e-06,23.0,1.0,0.0039906984371194726,0.0039906984371194726,E0,bcc,11.289892 +9,Tetra,allKp,DMol3,Cr,LDA,11.2894414724356,4.03897098215916e-06,25.0,1.0,0.002334283454527445,0.002334283454527445,E0,bcc,11.289705 +10,Tetra,allKp,DMol3,Cr,LDA,11.2894414724356,4.03897098215916e-06,27.0,1.0,0.00244943529822931,0.00244943529822931,E0,bcc,11.289718 +11,Tetra,allKp,DMol3,Cr,LDA,11.2894414724356,4.03897098215916e-06,29.0,1.0,0.0014927892120362724,0.0014927892120362724,E0,bcc,11.28961 +12,Tetra,allKp,DMol3,Cr,LDA,11.2894414724356,4.03897098215916e-06,31.0,1.0,0.0015282205485671854,0.0015282205485671854,E0,bcc,11.289614 +13,Tetra,allKp,DMol3,Cr,LDA,11.2894414724356,4.03897098215916e-06,33.0,1.0,0.0012624855246168075,0.0012624855246168075,E0,bcc,11.289584 +14,Tetra,allKp,DMol3,Cr,LDA,11.2894414724356,4.03897098215916e-06,35.0,1.0,0.0009436034958857949,0.0009436034958857949,E0,bcc,11.289548 +15,Tetra,allKp,DMol3,Cr,LDA,11.2894414724356,4.03897098215916e-06,37.0,1.0,0.0011827650174301204,0.0011827650174301204,E0,bcc,11.289575 +16,Tetra,allKp,DMol3,Cr,LDA,11.2894414724356,4.03897098215916e-06,39.0,1.0,0.0006690106378105563,0.0006690106378105563,E0,bcc,11.289517 +17,Tetra,allKp,DMol3,Cr,LDA,11.2894414724356,4.03897098215916e-06,41.0,1.0,0.0007575889791221039,0.0007575889791221039,E0,bcc,11.289527 +18,Tetra,allKp,DMol3,Cr,LDA,11.2894414724356,4.03897098215916e-06,43.0,1.0,0.00046528045278140877,0.00046528045278140877,E0,bcc,11.289494 +19,Tetra,allKp,DMol3,Cr,LDA,11.2894414724356,4.03897098215916e-06,45.0,1.0,0.0005095696234529173,0.0005095696234529173,E0,bcc,11.289499 +20,Tetra,allKp,DMol3,Cr,LDA,11.2894414724356,4.03897098215916e-06,47.0,1.0,0.00046528045278140877,0.00046528045278140877,E0,bcc,11.289494 +21,Tetra,allKp,DMol3,Cr,LDA,11.2894414724356,4.03897098215916e-06,49.0,1.0,0.0003146972725486308,0.0003146972725486308,E0,bcc,11.289477 +22,Tetra,allKp,DMol3,Cr,LDA,11.2894414724356,4.03897098215916e-06,51.0,1.0,0.00046528045278140877,0.00046528045278140877,E0,bcc,11.289494 +23,Tetra,allKp,DMol3,Cr,LDA,11.2894414724356,4.03897098215916e-06,53.0,1.0,0.00026155026776799597,0.00026155026776799597,E0,bcc,11.289471 +24,Tetra,allKp,DMol3,Cr,LDA,11.2894414724356,4.03897098215916e-06,55.0,1.0,0.0003146972725486308,0.0003146972725486308,E0,bcc,11.289477 +25,Tetra,allKp,DMol3,Cr,LDA,11.2894414724356,4.03897098215916e-06,57.0,1.0,0.00014639842405039623,0.00014639842405039623,E0,bcc,11.289458 +26,Tetra,allKp,DMol3,Cr,LDA,11.2894414724356,4.03897098215916e-06,59.0,1.0,0.00026155026776799597,0.00026155026776799597,E0,bcc,11.289471 +0,Tetra,allKp,DMol3,Cr,LDA,10.7949399928791,2.3212077051522105e-05,7.0,1.0,0.11912995467676707,0.11912995467676707,v0,bcc,10.8078 +1,Tetra,allKp,DMol3,Cr,LDA,10.7949399928791,2.3212077051522105e-05,9.0,1.0,0.03390483989087043,0.03390483989087043,v0,bcc,10.7986 +2,Tetra,allKp,DMol3,Cr,LDA,10.7949399928791,2.3212077051522105e-05,11.0,1.0,0.04224207938079224,0.04224207938079224,v0,bcc,10.7995 +3,Tetra,allKp,DMol3,Cr,LDA,10.7949399928791,2.3212077051522105e-05,13.0,1.0,0.02649396034427144,0.02649396034427144,v0,bcc,10.7978 +4,Tetra,allKp,DMol3,Cr,LDA,10.7949399928791,2.3212077051522105e-05,15.0,1.0,0.002223197898801713,-0.002223197898801713,v0,bcc,10.7947 +5,Tetra,allKp,DMol3,Cr,LDA,10.7949399928791,2.3212077051522105e-05,17.0,1.0,0.0014822418744895554,0.0014822418744895554,v0,bcc,10.7951 +6,Tetra,allKp,DMol3,Cr,LDA,10.7949399928791,2.3212077051522105e-05,19.0,1.0,0.01723036091101036,0.01723036091101036,v0,bcc,10.7968 +7,Tetra,allKp,DMol3,Cr,LDA,10.7949399928791,2.3212077051522105e-05,21.0,1.0,0.002408601817812373,0.002408601817812373,v0,bcc,10.7952 +8,Tetra,allKp,DMol3,Cr,LDA,10.7949399928791,2.3212077051522105e-05,23.0,1.0,0.0014822418744895554,0.0014822418744895554,v0,bcc,10.7951 +9,Tetra,allKp,DMol3,Cr,LDA,10.7949399928791,2.3212077051522105e-05,25.0,1.0,0.0014822418744895554,0.0014822418744895554,v0,bcc,10.7951 +10,Tetra,allKp,DMol3,Cr,LDA,10.7949399928791,2.3212077051522105e-05,27.0,1.0,0.0005558819311667385,0.0005558819311667385,v0,bcc,10.795 +11,Tetra,allKp,DMol3,Cr,LDA,10.7949399928791,2.3212077051522105e-05,29.0,1.0,0.0005558819311667385,0.0005558819311667385,v0,bcc,10.795 +12,Tetra,allKp,DMol3,Cr,LDA,10.7949399928791,2.3212077051522105e-05,31.0,1.0,0.0003704780121560786,-0.0003704780121560786,v0,bcc,10.7949 +13,Tetra,allKp,DMol3,Cr,LDA,10.7949399928791,2.3212077051522105e-05,33.0,1.0,0.0005558819311667385,0.0005558819311667385,v0,bcc,10.795 +14,Tetra,allKp,DMol3,Cr,LDA,10.7949399928791,2.3212077051522105e-05,35.0,1.0,0.0005558819311667385,0.0005558819311667385,v0,bcc,10.795 +15,Tetra,allKp,DMol3,Cr,LDA,10.7949399928791,2.3212077051522105e-05,37.0,1.0,0.0005558819311667385,0.0005558819311667385,v0,bcc,10.795 +16,Tetra,allKp,DMol3,Cr,LDA,10.7949399928791,2.3212077051522105e-05,39.0,1.0,0.0003704780121560786,-0.0003704780121560786,v0,bcc,10.7949 +17,Tetra,allKp,DMol3,Cr,LDA,10.7949399928791,2.3212077051522105e-05,41.0,1.0,0.0005558819311667385,0.0005558819311667385,v0,bcc,10.795 +18,Tetra,allKp,DMol3,Cr,LDA,10.7949399928791,2.3212077051522105e-05,43.0,1.0,0.0003704780121560786,-0.0003704780121560786,v0,bcc,10.7949 +19,Tetra,allKp,DMol3,Cr,LDA,10.7949399928791,2.3212077051522105e-05,45.0,1.0,0.0003704780121560786,-0.0003704780121560786,v0,bcc,10.7949 +20,Tetra,allKp,DMol3,Cr,LDA,10.7949399928791,2.3212077051522105e-05,47.0,1.0,0.0005558819311667385,0.0005558819311667385,v0,bcc,10.795 +21,Tetra,allKp,DMol3,Cr,LDA,10.7949399928791,2.3212077051522105e-05,49.0,1.0,0.0003704780121560786,-0.0003704780121560786,v0,bcc,10.7949 +22,Tetra,allKp,DMol3,Cr,LDA,10.7949399928791,2.3212077051522105e-05,51.0,1.0,0.0003704780121560786,-0.0003704780121560786,v0,bcc,10.7949 +23,Tetra,allKp,DMol3,Cr,LDA,10.7949399928791,2.3212077051522105e-05,53.0,1.0,0.0003704780121560786,-0.0003704780121560786,v0,bcc,10.7949 +24,Tetra,allKp,DMol3,Cr,LDA,10.7949399928791,2.3212077051522105e-05,55.0,1.0,0.0003704780121560786,-0.0003704780121560786,v0,bcc,10.7949 +25,Tetra,allKp,DMol3,Cr,LDA,10.7949399928791,2.3212077051522105e-05,57.0,1.0,0.0003704780121560786,-0.0003704780121560786,v0,bcc,10.7949 +26,Tetra,allKp,DMol3,Cr,LDA,10.7949399928791,2.3212077051522105e-05,59.0,1.0,0.0005558819311667385,0.0005558819311667385,v0,bcc,10.795 +0,Tetra,allKp,DMol3,Cr,LDA,4.57850713195689,0.00046420162820833797,7.0,1.0,0.7124621850910475,-0.7124621850910475,dB,bcc,4.5458870000000005 +1,Tetra,allKp,DMol3,Cr,LDA,4.57850713195689,0.00046420162820833797,9.0,1.0,0.4556915047152566,0.4556915047152566,dB,bcc,4.599371 +2,Tetra,allKp,DMol3,Cr,LDA,4.57850713195689,0.00046420162820833797,11.0,1.0,0.4911834227830159,0.4911834227830159,dB,bcc,4.600996 +3,Tetra,allKp,DMol3,Cr,LDA,4.57850713195689,0.00046420162820833797,13.0,1.0,0.060322458030755664,0.060322458030755664,dB,bcc,4.581269 +4,Tetra,allKp,DMol3,Cr,LDA,4.57850713195689,0.00046420162820833797,15.0,1.0,0.5486694094625728,0.5486694094625728,dB,bcc,4.603628 +5,Tetra,allKp,DMol3,Cr,LDA,4.57850713195689,0.00046420162820833797,17.0,1.0,0.2857234392363754,0.2857234392363754,dB,bcc,4.591589 +6,Tetra,allKp,DMol3,Cr,LDA,4.57850713195689,0.00046420162820833797,19.0,1.0,0.28627523293356816,-0.28627523293356816,dB,bcc,4.5654 +7,Tetra,allKp,DMol3,Cr,LDA,4.57850713195689,0.00046420162820833797,21.0,1.0,0.028696428884853523,0.028696428884853523,dB,bcc,4.579821 +8,Tetra,allKp,DMol3,Cr,LDA,4.57850713195689,0.00046420162820833797,23.0,1.0,0.0424839778737787,-0.0424839778737787,dB,bcc,4.576562 +9,Tetra,allKp,DMol3,Cr,LDA,4.57850713195689,0.00046420162820833797,25.0,1.0,0.037569712295159916,-0.037569712295159916,dB,bcc,4.576787 +10,Tetra,allKp,DMol3,Cr,LDA,4.57850713195689,0.00046420162820833797,27.0,1.0,0.06071559927706069,0.06071559927706069,dB,bcc,4.5812870000000006 +11,Tetra,allKp,DMol3,Cr,LDA,4.57850713195689,0.00046420162820833797,29.0,1.0,0.026250216685710655,0.026250216685710655,dB,bcc,4.5797089999999985 +12,Tetra,allKp,DMol3,Cr,LDA,4.57850713195689,0.00046420162820833797,31.0,1.0,0.04964212083990894,0.04964212083990894,dB,bcc,4.58078 +13,Tetra,allKp,DMol3,Cr,LDA,4.57850713195689,0.00046420162820833797,33.0,1.0,0.009629078439855304,0.009629078439855304,dB,bcc,4.5789480000000005 +14,Tetra,allKp,DMol3,Cr,LDA,4.57850713195689,0.00046420162820833797,35.0,1.0,0.022127997788142038,-0.022127997788142038,dB,bcc,4.5774940000000015 +15,Tetra,allKp,DMol3,Cr,LDA,4.57850713195689,0.00046420162820833797,37.0,1.0,0.024765016421977898,0.024765016421977898,dB,bcc,4.5796410000000005 +16,Tetra,allKp,DMol3,Cr,LDA,4.57850713195689,0.00046420162820833797,39.0,1.0,0.030733422845817874,-0.030733422845817874,dB,bcc,4.5771 +17,Tetra,allKp,DMol3,Cr,LDA,4.57850713195689,0.00046420162820833797,41.0,1.0,0.05047784988166397,-0.05047784988166397,dB,bcc,4.576196 +18,Tetra,allKp,DMol3,Cr,LDA,4.57850713195689,0.00046420162820833797,43.0,1.0,0.02791014639228228,0.02791014639228228,dB,bcc,4.579785 +19,Tetra,allKp,DMol3,Cr,LDA,4.57850713195689,0.00046420162820833797,45.0,1.0,0.02552945773419671,0.02552945773419671,dB,bcc,4.579676 +20,Tetra,allKp,DMol3,Cr,LDA,4.57850713195689,0.00046420162820833797,47.0,1.0,0.04180690128295023,-0.04180690128295023,dB,bcc,4.576593 +21,Tetra,allKp,DMol3,Cr,LDA,4.57850713195689,0.00046420162820833797,49.0,1.0,0.0265835985794179,-0.0265835985794179,dB,bcc,4.5772900000000005 +22,Tetra,allKp,DMol3,Cr,LDA,4.57850713195689,0.00046420162820833797,51.0,1.0,0.0405998721752814,0.0405998721752814,dB,bcc,4.5803660000000015 +23,Tetra,allKp,DMol3,Cr,LDA,4.57850713195689,0.00046420162820833797,53.0,1.0,0.016755067422199718,-0.016755067422199718,dB,bcc,4.57774 +24,Tetra,allKp,DMol3,Cr,LDA,4.57850713195689,0.00046420162820833797,55.0,1.0,0.0006799586850582372,-0.0006799586850582372,dB,bcc,4.578476 +25,Tetra,allKp,DMol3,Cr,LDA,4.57850713195689,0.00046420162820833797,57.0,1.0,0.016902191496187834,0.016902191496187834,dB,bcc,4.579281 +26,Tetra,allKp,DMol3,Cr,LDA,4.57850713195689,0.00046420162820833797,59.0,1.0,0.011338454695571931,-0.011338454695571931,dB,bcc,4.577988 +0,Tetra,allKp,DMol3,Cu,LDA,176.256782572519,0.009009198322128,7.0,1.0,0.7124811931503016,0.7124811931503016,B,fcc,177.51257900000004 +1,Tetra,allKp,DMol3,Cu,LDA,176.256782572519,0.009009198322128,9.0,1.0,0.0582982232055168,-0.0582982232055168,B,fcc,176.154028 +2,Tetra,allKp,DMol3,Cu,LDA,176.256782572519,0.009009198322128,11.0,1.0,0.08261096416025167,0.08261096416025167,B,fcc,176.40239 +3,Tetra,allKp,DMol3,Cu,LDA,176.256782572519,0.009009198322128,13.0,1.0,0.05202433979711931,0.05202433979711931,B,fcc,176.348479 +4,Tetra,allKp,DMol3,Cu,LDA,176.256782572519,0.009009198322128,15.0,1.0,0.13582658722395266,-0.13582658722395266,B,fcc,176.017379 +5,Tetra,allKp,DMol3,Cu,LDA,176.256782572519,0.009009198322128,17.0,1.0,0.12775419146685804,0.12775419146685804,B,fcc,176.48195800000005 +6,Tetra,allKp,DMol3,Cu,LDA,176.256782572519,0.009009198322128,19.0,1.0,0.07167578213849563,0.07167578213849563,B,fcc,176.383116 +7,Tetra,allKp,DMol3,Cu,LDA,176.256782572519,0.009009198322128,21.0,1.0,0.053633438179949665,-0.053633438179949665,B,fcc,176.16225 +8,Tetra,allKp,DMol3,Cu,LDA,176.256782572519,0.009009198322128,23.0,1.0,0.113242491781486,-0.113242491781486,B,fcc,176.057185 +9,Tetra,allKp,DMol3,Cu,LDA,176.256782572519,0.009009198322128,25.0,1.0,0.1194215447751114,-0.1194215447751114,B,fcc,176.046294 +10,Tetra,allKp,DMol3,Cu,LDA,176.256782572519,0.009009198322128,27.0,1.0,0.08720831634139271,-0.08720831634139271,B,fcc,176.103072 +11,Tetra,allKp,DMol3,Cu,LDA,176.256782572519,0.009009198322128,29.0,1.0,0.010549706086556023,-0.010549706086556023,B,fcc,176.23818799999995 +12,Tetra,allKp,DMol3,Cu,LDA,176.256782572519,0.009009198322128,31.0,1.0,0.001580323571295785,0.001580323571295785,B,fcc,176.259568 +13,Tetra,allKp,DMol3,Cu,LDA,176.256782572519,0.009009198322128,33.0,1.0,0.054189445152104165,-0.054189445152104165,B,fcc,176.16127 +14,Tetra,allKp,DMol3,Cu,LDA,176.256782572519,0.009009198322128,35.0,1.0,0.03721421187978146,-0.03721421187978146,B,fcc,176.19118999999995 +15,Tetra,allKp,DMol3,Cu,LDA,176.256782572519,0.009009198322128,37.0,1.0,0.0027303502371713163,0.0027303502371713163,B,fcc,176.261595 +16,Tetra,allKp,DMol3,Cu,LDA,176.256782572519,0.009009198322128,39.0,1.0,0.005345285068470629,0.005345285068470629,B,fcc,176.26620400000004 +17,Tetra,allKp,DMol3,Cu,LDA,176.256782572519,0.009009198322128,41.0,1.0,0.026813477376147483,-0.026813477376147483,B,fcc,176.209522 +18,Tetra,allKp,DMol3,Cu,LDA,176.256782572519,0.009009198322128,43.0,1.0,0.01716618905518989,-0.01716618905518989,B,fcc,176.226526 +19,Tetra,allKp,DMol3,Cu,LDA,176.256782572519,0.009009198322128,45.0,1.0,0.0032053078676084396,-0.0032053078676084396,B,fcc,176.251133 +20,Tetra,allKp,DMol3,Cu,LDA,176.256782572519,0.009009198322128,47.0,1.0,0.0011344655733599815,-0.0011344655733599815,B,fcc,176.254783 +21,Tetra,allKp,DMol3,Cu,LDA,176.256782572519,0.009009198322128,49.0,1.0,0.017478801138514872,-0.017478801138514872,B,fcc,176.225975 +22,Tetra,allKp,DMol3,Cu,LDA,176.256782572519,0.009009198322128,51.0,1.0,0.02187466034285753,-0.02187466034285753,B,fcc,176.218227 +23,Tetra,allKp,DMol3,Cu,LDA,176.256782572519,0.009009198322128,53.0,1.0,0.00012060388026817295,-0.00012060388026817295,B,fcc,176.25656999999995 +24,Tetra,allKp,DMol3,Cu,LDA,176.256782572519,0.009009198322128,55.0,1.0,0.014353732725486991,0.014353732725486991,B,fcc,176.282082 +25,Tetra,allKp,DMol3,Cu,LDA,176.256782572519,0.009009198322128,57.0,1.0,0.006967999948560009,-0.006967999948560009,B,fcc,176.244501 +26,Tetra,allKp,DMol3,Cu,LDA,176.256782572519,0.009009198322128,59.0,1.0,0.009150610991300831,-0.009150610991300831,B,fcc,176.240654 +0,Tetra,allKp,DMol3,Cu,LDA,20.9639984052387,4.42045844080776e-06,7.0,1.0,0.05845929293544708,-0.05845929293544708,E0,fcc,20.951743 +1,Tetra,allKp,DMol3,Cu,LDA,20.9639984052387,4.42045844080776e-06,9.0,1.0,0.01279052395858917,-0.01279052395858917,E0,fcc,20.961317 +2,Tetra,allKp,DMol3,Cu,LDA,20.9639984052387,4.42045844080776e-06,11.0,1.0,0.0040946637283070415,-0.0040946637283070415,E0,fcc,20.96314 +3,Tetra,allKp,DMol3,Cu,LDA,20.9639984052387,4.42045844080776e-06,13.0,1.0,0.0020396622487402734,0.0020396622487402734,E0,fcc,20.964426 +4,Tetra,allKp,DMol3,Cu,LDA,20.9639984052387,4.42045844080776e-06,15.0,1.0,0.003866603811107728,0.003866603811107728,E0,fcc,20.964809 +5,Tetra,allKp,DMol3,Cu,LDA,20.9639984052387,4.42045844080776e-06,17.0,1.0,0.0022590860395263184,0.0022590860395263184,E0,fcc,20.964472 +6,Tetra,allKp,DMol3,Cu,LDA,20.9639984052387,4.42045844080776e-06,19.0,1.0,0.0021875348033963808,0.0021875348033963808,E0,fcc,20.964457 +7,Tetra,allKp,DMol3,Cu,LDA,20.9639984052387,4.42045844080776e-06,21.0,1.0,0.0018679392820352048,0.0018679392820352048,E0,fcc,20.96439 +8,Tetra,allKp,DMol3,Cu,LDA,20.9639984052387,4.42045844080776e-06,23.0,1.0,0.00142432161806688,0.00142432161806688,E0,fcc,20.964297 +9,Tetra,allKp,DMol3,Cu,LDA,20.9639984052387,4.42045844080776e-06,25.0,1.0,0.0009330031300175804,0.0009330031300175804,E0,fcc,20.964194 +10,Tetra,allKp,DMol3,Cu,LDA,20.9639984052387,4.42045844080776e-06,27.0,1.0,0.0005800170318149723,0.0005800170318149723,E0,fcc,20.96412 +11,Tetra,allKp,DMol3,Cu,LDA,20.9639984052387,4.42045844080776e-06,29.0,1.0,0.00016024977987866233,0.00016024977987866233,E0,fcc,20.964032 +12,Tetra,allKp,DMol3,Cu,LDA,20.9639984052387,4.42045844080776e-06,31.0,1.0,3.622763727151538e-05,3.622763727151538e-05,E0,fcc,20.964006 +13,Tetra,allKp,DMol3,Cu,LDA,20.9639984052387,4.42045844080776e-06,33.0,1.0,5.053788449411336e-05,5.053788449411336e-05,E0,fcc,20.964009 +14,Tetra,allKp,DMol3,Cu,LDA,20.9639984052387,4.42045844080776e-06,35.0,1.0,2.1917390031970666e-05,2.1917390031970666e-05,E0,fcc,20.964003 +15,Tetra,allKp,DMol3,Cu,LDA,20.9639984052387,4.42045844080776e-06,37.0,1.0,0.00011164491738459268,-0.00011164491738459268,E0,fcc,20.963975 +16,Tetra,allKp,DMol3,Cu,LDA,20.9639984052387,4.42045844080776e-06,39.0,1.0,0.00016888590629193133,-0.00016888590629193133,E0,fcc,20.963963 +17,Tetra,allKp,DMol3,Cu,LDA,20.9639984052387,4.42045844080776e-06,41.0,1.0,4.963384608101922e-05,-4.963384608101922e-05,E0,fcc,20.963988 +18,Tetra,allKp,DMol3,Cu,LDA,20.9639984052387,4.42045844080776e-06,43.0,1.0,4.0093681271602815e-05,-4.0093681271602815e-05,E0,fcc,20.96399 +19,Tetra,allKp,DMol3,Cu,LDA,20.9639984052387,4.42045844080776e-06,45.0,1.0,0.00010687483497141112,-0.00010687483497141112,E0,fcc,20.963976 +20,Tetra,allKp,DMol3,Cu,LDA,20.9639984052387,4.42045844080776e-06,47.0,1.0,0.00010210475257517629,-0.00010210475257517629,E0,fcc,20.963977 +21,Tetra,allKp,DMol3,Cu,LDA,20.9639984052387,4.42045844080776e-06,49.0,1.0,4.0093681271602815e-05,-4.0093681271602815e-05,E0,fcc,20.96399 +22,Tetra,allKp,DMol3,Cu,LDA,20.9639984052387,4.42045844080776e-06,51.0,1.0,7.607142809372687e-06,7.607142809372687e-06,E0,fcc,20.964000000000002 +23,Tetra,allKp,DMol3,Cu,LDA,20.9639984052387,4.42045844080776e-06,53.0,1.0,4.0093681271602815e-05,-4.0093681271602815e-05,E0,fcc,20.96399 +24,Tetra,allKp,DMol3,Cu,LDA,20.9639984052387,4.42045844080776e-06,55.0,1.0,4.0093681271602815e-05,-4.0093681271602815e-05,E0,fcc,20.96399 +25,Tetra,allKp,DMol3,Cu,LDA,20.9639984052387,4.42045844080776e-06,57.0,1.0,2.8370603961911163e-06,2.8370603961911163e-06,E0,fcc,20.963999 +26,Tetra,allKp,DMol3,Cu,LDA,20.9639984052387,4.42045844080776e-06,59.0,1.0,1.7147307635735835e-05,1.7147307635735835e-05,E0,fcc,20.964002 +0,Tetra,allKp,DMol3,Cu,LDA,10.947527355275199,5.20405505984384e-05,7.0,1.0,0.19755470412025788,-0.19755470412025788,v0,fcc,10.9259 +1,Tetra,allKp,DMol3,Cu,LDA,10.947527355275199,5.20405505984384e-05,9.0,1.0,0.0011633245669599914,-0.0011633245669599914,v0,fcc,10.9474 +2,Tetra,allKp,DMol3,Cu,LDA,10.947527355275199,5.20405505984384e-05,11.0,1.0,0.04500884186257592,-0.04500884186257592,v0,fcc,10.9426 +3,Tetra,allKp,DMol3,Cu,LDA,10.947527355275199,5.20405505984384e-05,13.0,1.0,0.022172634937777984,-0.022172634937777984,v0,fcc,10.9451 +4,Tetra,allKp,DMol3,Cu,LDA,10.947527355275199,5.20405505984384e-05,15.0,1.0,0.02034573838379804,-0.02034573838379804,v0,fcc,10.9453 +5,Tetra,allKp,DMol3,Cu,LDA,10.947527355275199,5.20405505984384e-05,17.0,1.0,0.023999531491757924,-0.023999531491757924,v0,fcc,10.9449 +6,Tetra,allKp,DMol3,Cu,LDA,10.947527355275199,5.20405505984384e-05,19.0,1.0,0.017605393552811904,-0.017605393552811904,v0,fcc,10.9456 +7,Tetra,allKp,DMol3,Cu,LDA,10.947527355275199,5.20405505984384e-05,21.0,1.0,0.013038152167862057,-0.013038152167862057,v0,fcc,10.9461 +8,Tetra,allKp,DMol3,Cu,LDA,10.947527355275199,5.20405505984384e-05,23.0,1.0,0.003403916818006085,0.003403916818006085,v0,fcc,10.9479 +9,Tetra,allKp,DMol3,Cu,LDA,10.947527355275199,5.20405505984384e-05,25.0,1.0,0.007971158202955936,0.007971158202955936,v0,fcc,10.9484 +10,Tetra,allKp,DMol3,Cu,LDA,10.947527355275199,5.20405505984384e-05,27.0,1.0,0.005230813371986025,0.005230813371986025,v0,fcc,10.9481 +11,Tetra,allKp,DMol3,Cu,LDA,10.947527355275199,5.20405505984384e-05,29.0,1.0,0.005230813371986025,0.005230813371986025,v0,fcc,10.9481 +12,Tetra,allKp,DMol3,Cu,LDA,10.947527355275199,5.20405505984384e-05,31.0,1.0,0.006144261648975996,0.006144261648975996,v0,fcc,10.9482 +13,Tetra,allKp,DMol3,Cu,LDA,10.947527355275199,5.20405505984384e-05,33.0,1.0,0.008884606479945906,0.008884606479945906,v0,fcc,10.9485 +14,Tetra,allKp,DMol3,Cu,LDA,10.947527355275199,5.20405505984384e-05,35.0,1.0,0.0006635719870199487,0.0006635719870199487,v0,fcc,10.9476 +15,Tetra,allKp,DMol3,Cu,LDA,10.947527355275199,5.20405505984384e-05,37.0,1.0,0.001577020264009919,0.001577020264009919,v0,fcc,10.9477 +16,Tetra,allKp,DMol3,Cu,LDA,10.947527355275199,5.20405505984384e-05,39.0,1.0,0.003403916818006085,0.003403916818006085,v0,fcc,10.9479 +17,Tetra,allKp,DMol3,Cu,LDA,10.947527355275199,5.20405505984384e-05,41.0,1.0,0.003403916818006085,0.003403916818006085,v0,fcc,10.9479 +18,Tetra,allKp,DMol3,Cu,LDA,10.947527355275199,5.20405505984384e-05,43.0,1.0,0.0024904685410161147,0.0024904685410161147,v0,fcc,10.9478 +19,Tetra,allKp,DMol3,Cu,LDA,10.947527355275199,5.20405505984384e-05,45.0,1.0,0.0006635719870199487,0.0006635719870199487,v0,fcc,10.9476 +20,Tetra,allKp,DMol3,Cu,LDA,10.947527355275199,5.20405505984384e-05,47.0,1.0,0.001577020264009919,0.001577020264009919,v0,fcc,10.9477 +21,Tetra,allKp,DMol3,Cu,LDA,10.947527355275199,5.20405505984384e-05,49.0,1.0,0.003403916818006085,0.003403916818006085,v0,fcc,10.9479 +22,Tetra,allKp,DMol3,Cu,LDA,10.947527355275199,5.20405505984384e-05,51.0,1.0,0.001577020264009919,0.001577020264009919,v0,fcc,10.9477 +23,Tetra,allKp,DMol3,Cu,LDA,10.947527355275199,5.20405505984384e-05,53.0,1.0,0.00024987628997002136,-0.00024987628997002136,v0,fcc,10.9475 +24,Tetra,allKp,DMol3,Cu,LDA,10.947527355275199,5.20405505984384e-05,55.0,1.0,0.00024987628997002136,-0.00024987628997002136,v0,fcc,10.9475 +25,Tetra,allKp,DMol3,Cu,LDA,10.947527355275199,5.20405505984384e-05,57.0,1.0,0.001577020264009919,0.001577020264009919,v0,fcc,10.9477 +26,Tetra,allKp,DMol3,Cu,LDA,10.947527355275199,5.20405505984384e-05,59.0,1.0,0.0006635719870199487,0.0006635719870199487,v0,fcc,10.9476 +0,Tetra,allKp,DMol3,Cu,LDA,5.13322954220948,0.00167903081709889,7.0,1.0,1.255495341881394,1.255495341881394,dB,fcc,5.197677 +1,Tetra,allKp,DMol3,Cu,LDA,5.13322954220948,0.00167903081709889,9.0,1.0,0.3626088032187927,-0.3626088032187927,dB,fcc,5.114616000000002 +2,Tetra,allKp,DMol3,Cu,LDA,5.13322954220948,0.00167903081709889,11.0,1.0,0.2751183767332757,0.2751183767332757,dB,fcc,5.147352 +3,Tetra,allKp,DMol3,Cu,LDA,5.13322954220948,0.00167903081709889,13.0,1.0,0.2199873919072721,0.2199873919072721,dB,fcc,5.144522 +4,Tetra,allKp,DMol3,Cu,LDA,5.13322954220948,0.00167903081709889,15.0,1.0,0.03277745901765205,-0.03277745901765205,dB,fcc,5.131547 +5,Tetra,allKp,DMol3,Cu,LDA,5.13322954220948,0.00167903081709889,17.0,1.0,0.06570020260633147,-0.06570020260633147,dB,fcc,5.129857 +6,Tetra,allKp,DMol3,Cu,LDA,5.13322954220948,0.00167903081709889,19.0,1.0,0.0802897621590826,0.0802897621590826,dB,fcc,5.137351 +7,Tetra,allKp,DMol3,Cu,LDA,5.13322954220948,0.00167903081709889,21.0,1.0,0.6694899869162555,0.6694899869162555,dB,fcc,5.167596 +8,Tetra,allKp,DMol3,Cu,LDA,5.13322954220948,0.00167903081709889,23.0,1.0,0.06579596261471543,0.06579596261471543,dB,fcc,5.136607 +9,Tetra,allKp,DMol3,Cu,LDA,5.13322954220948,0.00167903081709889,25.0,1.0,0.2074433282579688,-0.2074433282579688,dB,fcc,5.1225809999999985 +10,Tetra,allKp,DMol3,Cu,LDA,5.13322954220948,0.00167903081709889,27.0,1.0,0.06605085904693538,-0.06605085904693538,dB,fcc,5.129839 +11,Tetra,allKp,DMol3,Cu,LDA,5.13322954220948,0.00167903081709889,29.0,1.0,0.002346627781390978,0.002346627781390978,dB,fcc,5.13335 +12,Tetra,allKp,DMol3,Cu,LDA,5.13322954220948,0.00167903081709889,31.0,1.0,0.026483479441967432,0.026483479441967432,dB,fcc,5.134589 +13,Tetra,allKp,DMol3,Cu,LDA,5.13322954220948,0.00167903081709889,33.0,1.0,0.17933237027070958,-0.17933237027070958,dB,fcc,5.124024 +14,Tetra,allKp,DMol3,Cu,LDA,5.13322954220948,0.00167903081709889,35.0,1.0,0.18305158016517234,0.18305158016517234,dB,fcc,5.142626 +15,Tetra,allKp,DMol3,Cu,LDA,5.13322954220948,0.00167903081709889,37.0,1.0,0.13703766279448948,0.13703766279448948,dB,fcc,5.140264 +16,Tetra,allKp,DMol3,Cu,LDA,5.13322954220948,0.00167903081709889,39.0,1.0,0.03877758033441373,-0.03877758033441373,dB,fcc,5.131239 +17,Tetra,allKp,DMol3,Cu,LDA,5.13322954220948,0.00167903081709889,41.0,1.0,0.002874257000722284,-0.002874257000722284,dB,fcc,5.133082 +18,Tetra,allKp,DMol3,Cu,LDA,5.13322954220948,0.00167903081709889,43.0,1.0,0.06883498509981659,0.06883498509981659,dB,fcc,5.136762999999998 +19,Tetra,allKp,DMol3,Cu,LDA,5.13322954220948,0.00167903081709889,45.0,1.0,0.05954258942421119,0.05954258942421119,dB,fcc,5.136286 +20,Tetra,allKp,DMol3,Cu,LDA,5.13322954220948,0.00167903081709889,47.0,1.0,0.05342558262725397,0.05342558262725397,dB,fcc,5.135972 +21,Tetra,allKp,DMol3,Cu,LDA,5.13322954220948,0.00167903081709889,49.0,1.0,0.10399967828405728,-0.10399967828405728,dB,fcc,5.127891 +22,Tetra,allKp,DMol3,Cu,LDA,5.13322954220948,0.00167903081709889,51.0,1.0,0.017718712985676042,-0.017718712985676042,dB,fcc,5.13232 +23,Tetra,allKp,DMol3,Cu,LDA,5.13322954220948,0.00167903081709889,53.0,1.0,0.08554960876793348,0.08554960876793348,dB,fcc,5.137621 +24,Tetra,allKp,DMol3,Cu,LDA,5.13322954220948,0.00167903081709889,55.0,1.0,0.12832969451984444,0.12832969451984444,dB,fcc,5.139817 +25,Tetra,allKp,DMol3,Cu,LDA,5.13322954220948,0.00167903081709889,57.0,1.0,0.03065403946076366,-0.03065403946076366,dB,fcc,5.131656 +26,Tetra,allKp,DMol3,Cu,LDA,5.13322954220948,0.00167903081709889,59.0,1.0,0.02030967446336386,-0.02030967446336386,dB,fcc,5.132187 +0,Tetra,allKp,DMol3,Fe,LDA,243.456340774249,0.00432904592933189,7.0,1.0,1.880035557789479,-1.880035557789479,B,bcc,238.879275 +1,Tetra,allKp,DMol3,Fe,LDA,243.456340774249,0.00432904592933189,9.0,1.0,0.781136864089489,0.781136864089489,B,bcc,245.358068 +2,Tetra,allKp,DMol3,Fe,LDA,243.456340774249,0.00432904592933189,11.0,1.0,1.031519970382576,-1.031519970382576,B,bcc,240.94504 +3,Tetra,allKp,DMol3,Fe,LDA,243.456340774249,0.00432904592933189,13.0,1.0,0.06373659184867439,-0.06373659184867439,B,bcc,243.30117 +4,Tetra,allKp,DMol3,Fe,LDA,243.456340774249,0.00432904592933189,15.0,1.0,0.261027592762617,0.261027592762617,B,bcc,244.091829 +5,Tetra,allKp,DMol3,Fe,LDA,243.456340774249,0.00432904592933189,17.0,1.0,0.09930208635442718,0.09930208635442718,B,bcc,243.698098 +6,Tetra,allKp,DMol3,Fe,LDA,243.456340774249,0.00432904592933189,19.0,1.0,0.206070531025603,-0.206070531025603,B,bcc,242.954649 +7,Tetra,allKp,DMol3,Fe,LDA,243.456340774249,0.00432904592933189,21.0,1.0,0.09017090027347707,-0.09017090027347707,B,bcc,243.236814 +8,Tetra,allKp,DMol3,Fe,LDA,243.456340774249,0.00432904592933189,23.0,1.0,0.07266117004322442,0.07266117004322442,B,bcc,243.633239 +9,Tetra,allKp,DMol3,Fe,LDA,243.456340774249,0.00432904592933189,25.0,1.0,0.02090158160972757,0.02090158160972757,B,bcc,243.507227 +10,Tetra,allKp,DMol3,Fe,LDA,243.456340774249,0.00432904592933189,27.0,1.0,0.04417333058856248,-0.04417333058856248,B,bcc,243.348798 +11,Tetra,allKp,DMol3,Fe,LDA,243.456340774249,0.00432904592933189,29.0,1.0,0.028708545452846745,-0.028708545452846745,B,bcc,243.386448 +12,Tetra,allKp,DMol3,Fe,LDA,243.456340774249,0.00432904592933189,31.0,1.0,0.01448441459311991,0.01448441459311991,B,bcc,243.491604 +13,Tetra,allKp,DMol3,Fe,LDA,243.456340774249,0.00432904592933189,33.0,1.0,0.0136514110272343,0.0136514110272343,B,bcc,243.489576 +14,Tetra,allKp,DMol3,Fe,LDA,243.456340774249,0.00432904592933189,35.0,1.0,0.017719306103020426,-0.017719306103020426,B,bcc,243.413202 +15,Tetra,allKp,DMol3,Fe,LDA,243.456340774249,0.00432904592933189,37.0,1.0,0.005126083062501995,-0.005126083062501995,B,bcc,243.443861 +16,Tetra,allKp,DMol3,Fe,LDA,243.456340774249,0.00432904592933189,39.0,1.0,0.007369791928170471,0.007369791928170471,B,bcc,243.474283 +17,Tetra,allKp,DMol3,Fe,LDA,243.456340774249,0.00432904592933189,41.0,1.0,0.008026583201252605,0.008026583201252605,B,bcc,243.475882 +18,Tetra,allKp,DMol3,Fe,LDA,243.456340774249,0.00432904592933189,43.0,1.0,0.0032376342000058392,0.0032376342000058392,B,bcc,243.464223 +19,Tetra,allKp,DMol3,Fe,LDA,243.456340774249,0.00432904592933189,45.0,1.0,0.007750558351029719,0.007750558351029719,B,bcc,243.47521 +20,Tetra,allKp,DMol3,Fe,LDA,243.456340774249,0.00432904592933189,47.0,1.0,0.0020604210738670737,0.0020604210738670737,B,bcc,243.461357 +21,Tetra,allKp,DMol3,Fe,LDA,243.456340774249,0.00432904592933189,49.0,1.0,0.0006858618854261196,-0.0006858618854261196,B,bcc,243.454671 +22,Tetra,allKp,DMol3,Fe,LDA,243.456340774249,0.00432904592933189,51.0,1.0,0.0004488584053827794,-0.0004488584053827794,B,bcc,243.455248 +23,Tetra,allKp,DMol3,Fe,LDA,243.456340774249,0.00432904592933189,53.0,1.0,0.0038340450371122992,0.0038340450371122992,B,bcc,243.465675 +24,Tetra,allKp,DMol3,Fe,LDA,243.456340774249,0.00432904592933189,55.0,1.0,0.003493942989512696,0.003493942989512696,B,bcc,243.464847 +25,Tetra,allKp,DMol3,Fe,LDA,243.456340774249,0.00432904592933189,57.0,1.0,0.004082364097562773,-0.004082364097562773,B,bcc,243.446402 +26,Tetra,allKp,DMol3,Fe,LDA,243.456340774249,0.00432904592933189,59.0,1.0,0.001533427200595117,0.001533427200595117,B,bcc,243.460074 +0,Tetra,allKp,DMol3,Fe,LDA,13.5293560202824,1.2498231072715e-06,7.0,1.0,0.05613703790642025,0.05613703790642025,E0,bcc,13.536951 +1,Tetra,allKp,DMol3,Fe,LDA,13.5293560202824,1.2498231072715e-06,9.0,1.0,0.006977569967003907,-0.006977569967003907,E0,bcc,13.528412 +2,Tetra,allKp,DMol3,Fe,LDA,13.5293560202824,1.2498231072715e-06,11.0,1.0,0.022077767139260168,0.022077767139260168,E0,bcc,13.532343 +3,Tetra,allKp,DMol3,Fe,LDA,13.5293560202824,1.2498231072715e-06,13.0,1.0,0.008130318368076274,0.008130318368076274,E0,bcc,13.530456 +4,Tetra,allKp,DMol3,Fe,LDA,13.5293560202824,1.2498231072715e-06,15.0,1.0,0.0012933336763287296,0.0012933336763287296,E0,bcc,13.529531 +5,Tetra,allKp,DMol3,Fe,LDA,13.5293560202824,1.2498231072715e-06,17.0,1.0,0.001374638359154422,0.001374638359154422,E0,bcc,13.529542 +6,Tetra,allKp,DMol3,Fe,LDA,13.5293560202824,1.2498231072715e-06,19.0,1.0,0.0023650772226029523,0.0023650772226029523,E0,bcc,13.529676 +7,Tetra,allKp,DMol3,Fe,LDA,13.5293560202824,1.2498231072715e-06,21.0,1.0,0.0014189863679720171,0.0014189863679720171,E0,bcc,13.529548000000002 +8,Tetra,allKp,DMol3,Fe,LDA,13.5293560202824,1.2498231072715e-06,23.0,1.0,2.941542520452008e-05,2.941542520452008e-05,E0,bcc,13.52936 +9,Tetra,allKp,DMol3,Fe,LDA,13.5293560202824,1.2498231072715e-06,25.0,1.0,1.493258359994534e-05,-1.493258359994534e-05,E0,bcc,13.529354 +10,Tetra,allKp,DMol3,Fe,LDA,13.5293560202824,1.2498231072715e-06,27.0,1.0,0.00032506881728243164,0.00032506881728243164,E0,bcc,13.5294 +11,Tetra,allKp,DMol3,Fe,LDA,13.5293560202824,1.2498231072715e-06,29.0,1.0,0.00027332947365533923,0.00027332947365533923,E0,bcc,13.529393 +12,Tetra,allKp,DMol3,Fe,LDA,13.5293560202824,1.2498231072715e-06,31.0,1.0,2.2024090395022747e-05,2.2024090395022747e-05,E0,bcc,13.529359 +13,Tetra,allKp,DMol3,Fe,LDA,13.5293560202824,1.2498231072715e-06,33.0,1.0,2.941542520452008e-05,2.941542520452008e-05,E0,bcc,13.52936 +14,Tetra,allKp,DMol3,Fe,LDA,13.5293560202824,1.2498231072715e-06,35.0,1.0,0.00014767678203831062,0.00014767678203831062,E0,bcc,13.529376 +15,Tetra,allKp,DMol3,Fe,LDA,13.5293560202824,1.2498231072715e-06,37.0,1.0,0.00011072010801708326,0.00011072010801708326,E0,bcc,13.529371 +16,Tetra,allKp,DMol3,Fe,LDA,13.5293560202824,1.2498231072715e-06,39.0,1.0,4.419809479725545e-05,4.419809479725545e-05,E0,bcc,13.529362 +17,Tetra,allKp,DMol3,Fe,LDA,13.5293560202824,1.2498231072715e-06,41.0,1.0,7.541248816707298e-06,-7.541248816707298e-06,E0,bcc,13.529355 +18,Tetra,allKp,DMol3,Fe,LDA,13.5293560202824,1.2498231072715e-06,43.0,1.0,1.463275558552541e-05,1.463275558552541e-05,E0,bcc,13.529357999999998 +19,Tetra,allKp,DMol3,Fe,LDA,13.5293560202824,1.2498231072715e-06,45.0,1.0,7.24142080228737e-06,7.24142080228737e-06,E0,bcc,13.529357 +20,Tetra,allKp,DMol3,Fe,LDA,13.5293560202824,1.2498231072715e-06,47.0,1.0,7.24142080228737e-06,7.24142080228737e-06,E0,bcc,13.529357 +21,Tetra,allKp,DMol3,Fe,LDA,13.5293560202824,1.2498231072715e-06,49.0,1.0,1.463275558552541e-05,1.463275558552541e-05,E0,bcc,13.529357999999998 +22,Tetra,allKp,DMol3,Fe,LDA,13.5293560202824,1.2498231072715e-06,51.0,1.0,1.463275558552541e-05,1.463275558552541e-05,E0,bcc,13.529357999999998 +23,Tetra,allKp,DMol3,Fe,LDA,13.5293560202824,1.2498231072715e-06,53.0,1.0,1.463275558552541e-05,1.463275558552541e-05,E0,bcc,13.529357999999998 +24,Tetra,allKp,DMol3,Fe,LDA,13.5293560202824,1.2498231072715e-06,55.0,1.0,7.24142080228737e-06,7.24142080228737e-06,E0,bcc,13.529357 +25,Tetra,allKp,DMol3,Fe,LDA,13.5293560202824,1.2498231072715e-06,57.0,1.0,7.24142080228737e-06,7.24142080228737e-06,E0,bcc,13.529357 +26,Tetra,allKp,DMol3,Fe,LDA,13.5293560202824,1.2498231072715e-06,59.0,1.0,2.941542520452008e-05,2.941542520452008e-05,E0,bcc,13.52936 +0,Tetra,allKp,DMol3,Fe,LDA,10.509506080020198,2.33147497873744e-05,7.0,1.0,0.10270625372511724,0.10270625372511724,v0,bcc,10.5203 +1,Tetra,allKp,DMol3,Fe,LDA,10.509506080020198,2.33147497873744e-05,9.0,1.0,0.1236396827868565,0.1236396827868565,v0,bcc,10.5225 +2,Tetra,allKp,DMol3,Fe,LDA,10.509506080020198,2.33147497873744e-05,11.0,1.0,0.07986978565775305,0.07986978565775305,v0,bcc,10.5179 +3,Tetra,allKp,DMol3,Fe,LDA,10.509506080020198,2.33147497873744e-05,13.0,1.0,0.00279670593045802,0.00279670593045802,v0,bcc,10.5098 +4,Tetra,allKp,DMol3,Fe,LDA,10.509506080020198,2.33147497873744e-05,15.0,1.0,0.03907015219302048,-0.03907015219302048,v0,bcc,10.5054 +5,Tetra,allKp,DMol3,Fe,LDA,10.509506080020198,2.33147497873744e-05,17.0,1.0,0.034196849523058445,0.034196849523058445,v0,bcc,10.5131 +6,Tetra,allKp,DMol3,Fe,LDA,10.509506080020198,2.33147497873744e-05,19.0,1.0,0.00850582294729907,0.00850582294729907,v0,bcc,10.5104 +7,Tetra,allKp,DMol3,Fe,LDA,10.509506080020198,2.33147497873744e-05,21.0,1.0,0.0029124110863830307,-0.0029124110863830307,v0,bcc,10.5092 +8,Tetra,allKp,DMol3,Fe,LDA,10.509506080020198,2.33147497873744e-05,23.0,1.0,0.005766969594795105,-0.005766969594795105,v0,bcc,10.5089 +9,Tetra,allKp,DMol3,Fe,LDA,10.509506080020198,2.33147497873744e-05,25.0,1.0,0.0056512644388700935,0.0056512644388700935,v0,bcc,10.5101 +10,Tetra,allKp,DMol3,Fe,LDA,10.509506080020198,2.33147497873744e-05,27.0,1.0,0.0008936669248499707,0.0008936669248499707,v0,bcc,10.5096 +11,Tetra,allKp,DMol3,Fe,LDA,10.509506080020198,2.33147497873744e-05,29.0,1.0,0.0010093720807749812,-0.0010093720807749812,v0,bcc,10.5094 +12,Tetra,allKp,DMol3,Fe,LDA,10.509506080020198,2.33147497873744e-05,31.0,1.0,0.0010093720807749812,-0.0010093720807749812,v0,bcc,10.5094 +13,Tetra,allKp,DMol3,Fe,LDA,10.509506080020198,2.33147497873744e-05,33.0,1.0,0.003748225433262045,0.003748225433262045,v0,bcc,10.5099 +14,Tetra,allKp,DMol3,Fe,LDA,10.509506080020198,2.33147497873744e-05,35.0,1.0,5.785257797095642e-05,-5.785257797095642e-05,v0,bcc,10.5095 +15,Tetra,allKp,DMol3,Fe,LDA,10.509506080020198,2.33147497873744e-05,37.0,1.0,0.0010093720807749812,-0.0010093720807749812,v0,bcc,10.5094 +16,Tetra,allKp,DMol3,Fe,LDA,10.509506080020198,2.33147497873744e-05,39.0,1.0,5.785257797095642e-05,-5.785257797095642e-05,v0,bcc,10.5095 +17,Tetra,allKp,DMol3,Fe,LDA,10.509506080020198,2.33147497873744e-05,41.0,1.0,0.0008936669248499707,0.0008936669248499707,v0,bcc,10.5096 +18,Tetra,allKp,DMol3,Fe,LDA,10.509506080020198,2.33147497873744e-05,43.0,1.0,5.785257797095642e-05,-5.785257797095642e-05,v0,bcc,10.5095 +19,Tetra,allKp,DMol3,Fe,LDA,10.509506080020198,2.33147497873744e-05,45.0,1.0,5.785257797095642e-05,-5.785257797095642e-05,v0,bcc,10.5095 +20,Tetra,allKp,DMol3,Fe,LDA,10.509506080020198,2.33147497873744e-05,47.0,1.0,0.0008936669248499707,0.0008936669248499707,v0,bcc,10.5096 +21,Tetra,allKp,DMol3,Fe,LDA,10.509506080020198,2.33147497873744e-05,49.0,1.0,0.0008936669248499707,0.0008936669248499707,v0,bcc,10.5096 +22,Tetra,allKp,DMol3,Fe,LDA,10.509506080020198,2.33147497873744e-05,51.0,1.0,5.785257797095642e-05,-5.785257797095642e-05,v0,bcc,10.5095 +23,Tetra,allKp,DMol3,Fe,LDA,10.509506080020198,2.33147497873744e-05,53.0,1.0,5.785257797095642e-05,-5.785257797095642e-05,v0,bcc,10.5095 +24,Tetra,allKp,DMol3,Fe,LDA,10.509506080020198,2.33147497873744e-05,55.0,1.0,0.0008936669248499707,0.0008936669248499707,v0,bcc,10.5096 +25,Tetra,allKp,DMol3,Fe,LDA,10.509506080020198,2.33147497873744e-05,57.0,1.0,5.785257797095642e-05,-5.785257797095642e-05,v0,bcc,10.5095 +26,Tetra,allKp,DMol3,Fe,LDA,10.509506080020198,2.33147497873744e-05,59.0,1.0,5.785257797095642e-05,-5.785257797095642e-05,v0,bcc,10.5095 +0,Tetra,allKp,DMol3,Fe,LDA,5.038631509742992,0.00077272364566612,7.0,1.0,3.403255614374919,-3.403255614374919,dB,bcc,4.867154 +1,Tetra,allKp,DMol3,Fe,LDA,5.038631509742992,0.00077272364566612,9.0,1.0,5.1699654804937225,-5.1699654804937225,dB,bcc,4.778136 +2,Tetra,allKp,DMol3,Fe,LDA,5.038631509742992,0.00077272364566612,11.0,1.0,0.46227849164902396,-0.46227849164902396,dB,bcc,5.015339 +3,Tetra,allKp,DMol3,Fe,LDA,5.038631509742992,0.00077272364566612,13.0,1.0,1.5422542726676962,-1.5422542726676962,dB,bcc,4.960923 +4,Tetra,allKp,DMol3,Fe,LDA,5.038631509742992,0.00077272364566612,15.0,1.0,1.5481681902351814,1.5481681902351814,dB,bcc,5.116638 +5,Tetra,allKp,DMol3,Fe,LDA,5.038631509742992,0.00077272364566612,17.0,1.0,1.4797372976932666,-1.4797372976932666,dB,bcc,4.964073 +6,Tetra,allKp,DMol3,Fe,LDA,5.038631509742992,0.00077272364566612,19.0,1.0,0.10071206305084852,-0.10071206305084852,dB,bcc,5.033557 +7,Tetra,allKp,DMol3,Fe,LDA,5.038631509742992,0.00077272364566612,21.0,1.0,0.10865033980798286,0.10865033980798286,dB,bcc,5.044106 +8,Tetra,allKp,DMol3,Fe,LDA,5.038631509742992,0.00077272364566612,23.0,1.0,0.2960821847789588,0.2960821847789588,dB,bcc,5.05355 +9,Tetra,allKp,DMol3,Fe,LDA,5.038631509742992,0.00077272364566612,25.0,1.0,0.35079980960731044,-0.35079980960731044,dB,bcc,5.020956 +10,Tetra,allKp,DMol3,Fe,LDA,5.038631509742992,0.00077272364566612,27.0,1.0,0.09106620018024532,0.09106620018024532,dB,bcc,5.04322 +11,Tetra,allKp,DMol3,Fe,LDA,5.038631509742992,0.00077272364566612,29.0,1.0,0.014954263981219703,0.014954263981219703,dB,bcc,5.039385 +12,Tetra,allKp,DMol3,Fe,LDA,5.038631509742992,0.00077272364566612,31.0,1.0,0.09203868645763796,0.09203868645763796,dB,bcc,5.043269 +13,Tetra,allKp,DMol3,Fe,LDA,5.038631509742992,0.00077272364566612,33.0,1.0,0.20264450224726488,-0.20264450224726488,dB,bcc,5.028421 +14,Tetra,allKp,DMol3,Fe,LDA,5.038631509742992,0.00077272364566612,35.0,1.0,0.013485611235777156,0.013485611235777156,dB,bcc,5.039311 +15,Tetra,allKp,DMol3,Fe,LDA,5.038631509742992,0.00077272364566612,37.0,1.0,0.07913835828830502,0.07913835828830502,dB,bcc,5.042619 +16,Tetra,allKp,DMol3,Fe,LDA,5.038631509742992,0.00077272364566612,39.0,1.0,0.03174492399175219,-0.03174492399175219,dB,bcc,5.037032 +17,Tetra,allKp,DMol3,Fe,LDA,5.038631509742992,0.00077272364566612,41.0,1.0,0.1256990063819027,-0.1256990063819027,dB,bcc,5.032298 +18,Tetra,allKp,DMol3,Fe,LDA,5.038631509742992,0.00077272364566612,43.0,1.0,0.02573099966727929,0.02573099966727929,dB,bcc,5.039928 +19,Tetra,allKp,DMol3,Fe,LDA,5.038631509742992,0.00077272364566612,45.0,1.0,0.013069218134308398,-0.013069218134308398,dB,bcc,5.037973 +20,Tetra,allKp,DMol3,Fe,LDA,5.038631509742992,0.00077272364566612,47.0,1.0,0.027537432342672724,-0.027537432342672724,dB,bcc,5.037244 +21,Tetra,allKp,DMol3,Fe,LDA,5.038631509742992,0.00077272364566612,49.0,1.0,0.06570255706517204,-0.06570255706517204,dB,bcc,5.035321 +22,Tetra,allKp,DMol3,Fe,LDA,5.038631509742992,0.00077272364566612,51.0,1.0,0.009436892856478595,0.009436892856478595,dB,bcc,5.039107 +23,Tetra,allKp,DMol3,Fe,LDA,5.038631509742992,0.00077272364566612,53.0,1.0,0.024937520050091897,-0.024937520050091897,dB,bcc,5.037375 +24,Tetra,allKp,DMol3,Fe,LDA,5.038631509742992,0.00077272364566612,55.0,1.0,0.05526321457736382,-0.05526321457736382,dB,bcc,5.035847 +25,Tetra,allKp,DMol3,Fe,LDA,5.038631509742992,0.00077272364566612,57.0,1.0,0.017534329615075717,0.017534329615075717,dB,bcc,5.039515 +26,Tetra,allKp,DMol3,Fe,LDA,5.038631509742992,0.00077272364566612,59.0,1.0,0.0019749359086869934,-0.0019749359086869934,dB,bcc,5.038532 +0,Tetra,allKp,DMol3,Ir,LDA,395.796813415263,0.00655048591075256,7.0,1.0,0.4461757536714116,-0.4461757536714116,B,fcc,394.030864 +1,Tetra,allKp,DMol3,Ir,LDA,395.796813415263,0.00655048591075256,9.0,1.0,0.062128952767742475,-0.062128952767742475,B,fcc,395.550909 +2,Tetra,allKp,DMol3,Ir,LDA,395.796813415263,0.00655048591075256,11.0,1.0,0.1642710080590836,-0.1642710080590836,B,fcc,395.146634 +3,Tetra,allKp,DMol3,Ir,LDA,395.796813415263,0.00655048591075256,13.0,1.0,0.040492388848234084,0.040492388848234084,B,fcc,395.957081 +4,Tetra,allKp,DMol3,Ir,LDA,395.796813415263,0.00655048591075256,15.0,1.0,0.0702068777005144,0.0702068777005144,B,fcc,396.07469 +5,Tetra,allKp,DMol3,Ir,LDA,395.796813415263,0.00655048591075256,17.0,1.0,0.018729454665731088,0.018729454665731088,B,fcc,395.870944 +6,Tetra,allKp,DMol3,Ir,LDA,395.796813415263,0.00655048591075256,19.0,1.0,0.0470616258013066,-0.0470616258013066,B,fcc,395.610545 +7,Tetra,allKp,DMol3,Ir,LDA,395.796813415263,0.00655048591075256,21.0,1.0,0.01423872384840763,-0.01423872384840763,B,fcc,395.740457 +8,Tetra,allKp,DMol3,Ir,LDA,395.796813415263,0.00655048591075256,23.0,1.0,0.04586079993185773,0.04586079993185773,B,fcc,395.978329 +9,Tetra,allKp,DMol3,Ir,LDA,395.796813415263,0.00655048591075256,25.0,1.0,0.016093968699074864,-0.016093968699074864,B,fcc,395.733114 +10,Tetra,allKp,DMol3,Ir,LDA,395.796813415263,0.00655048591075256,27.0,1.0,0.009207607041729715,-0.009207607041729715,B,fcc,395.76037 +11,Tetra,allKp,DMol3,Ir,LDA,395.796813415263,0.00655048591075256,29.0,1.0,0.0025711638881536487,0.0025711638881536487,B,fcc,395.80699 +12,Tetra,allKp,DMol3,Ir,LDA,395.796813415263,0.00655048591075256,31.0,1.0,0.006844273209084785,-0.006844273209084785,B,fcc,395.769724 +13,Tetra,allKp,DMol3,Ir,LDA,395.796813415263,0.00655048591075256,33.0,1.0,0.00411105261879621,-0.00411105261879621,B,fcc,395.780542 +14,Tetra,allKp,DMol3,Ir,LDA,395.796813415263,0.00655048591075256,35.0,1.0,0.000847046924929139,0.000847046924929139,B,fcc,395.800166 +15,Tetra,allKp,DMol3,Ir,LDA,395.796813415263,0.00655048591075256,37.0,1.0,0.002691174960475267,0.002691174960475267,B,fcc,395.807465 +16,Tetra,allKp,DMol3,Ir,LDA,395.796813415263,0.00655048591075256,39.0,1.0,0.0012820758255215705,-0.0012820758255215705,B,fcc,395.791739 +17,Tetra,allKp,DMol3,Ir,LDA,395.796813415263,0.00655048591075256,41.0,1.0,0.008514574680937375,-0.008514574680937375,B,fcc,395.763113 +18,Tetra,allKp,DMol3,Ir,LDA,395.796813415263,0.00655048591075256,43.0,1.0,0.00311942499751189,0.00311942499751189,B,fcc,395.80916 +19,Tetra,allKp,DMol3,Ir,LDA,395.796813415263,0.00655048591075256,45.0,1.0,0.0031896630566770018,0.0031896630566770018,B,fcc,395.809438 +20,Tetra,allKp,DMol3,Ir,LDA,395.796813415263,0.00655048591075256,47.0,1.0,0.011052745696844056,-0.011052745696844056,B,fcc,395.753067 +21,Tetra,allKp,DMol3,Ir,LDA,395.796813415263,0.00655048591075256,49.0,1.0,0.002229827132978156,0.002229827132978156,B,fcc,395.805639 +22,Tetra,allKp,DMol3,Ir,LDA,395.796813415263,0.00655048591075256,51.0,1.0,0.0018687832964594485,0.0018687832964594485,B,fcc,395.80421 +23,Tetra,allKp,DMol3,Ir,LDA,395.796813415263,0.00655048591075256,53.0,1.0,0.007186620583814129,-0.007186620583814129,B,fcc,395.768369 +24,Tetra,allKp,DMol3,Ir,LDA,395.796813415263,0.00655048591075256,55.0,1.0,0.0011145656340539756,-0.0011145656340539756,B,fcc,395.792402 +25,Tetra,allKp,DMol3,Ir,LDA,395.796813415263,0.00655048591075256,57.0,1.0,0.0004397672437067709,0.0004397672437067709,B,fcc,395.798554 +26,Tetra,allKp,DMol3,Ir,LDA,395.796813415263,0.00655048591075256,59.0,1.0,0.00019696589527607732,0.00019696589527607732,B,fcc,395.797593 +0,Tetra,allKp,DMol3,Ir,LDA,15.0057865686095,1.62409796838383e-05,7.0,1.0,0.1895306752462763,-0.1895306752462763,E0,fcc,14.977346 +1,Tetra,allKp,DMol3,Ir,LDA,15.0057865686095,1.62409796838383e-05,9.0,1.0,0.043919266480078385,0.043919266480078385,E0,fcc,15.012377 +2,Tetra,allKp,DMol3,Ir,LDA,15.0057865686095,1.62409796838383e-05,11.0,1.0,0.120849588974132,0.120849588974132,E0,fcc,15.023921 +3,Tetra,allKp,DMol3,Ir,LDA,15.0057865686095,1.62409796838383e-05,13.0,1.0,0.003795659806925596,-0.003795659806925596,E0,fcc,15.005217000000002 +4,Tetra,allKp,DMol3,Ir,LDA,15.0057865686095,1.62409796838383e-05,15.0,1.0,0.005255096798115554,-0.005255096798115554,E0,fcc,15.004998 +5,Tetra,allKp,DMol3,Ir,LDA,15.0057865686095,1.62409796838383e-05,17.0,1.0,0.0021487136913922408,0.0021487136913922408,E0,fcc,15.006109 +6,Tetra,allKp,DMol3,Ir,LDA,15.0057865686095,1.62409796838383e-05,19.0,1.0,0.0119582627828005,0.0119582627828005,E0,fcc,15.007581 +7,Tetra,allKp,DMol3,Ir,LDA,15.0057865686095,1.62409796838383e-05,21.0,1.0,0.004114621967192824,0.004114621967192824,E0,fcc,15.006404000000002 +8,Tetra,allKp,DMol3,Ir,LDA,15.0057865686095,1.62409796838383e-05,23.0,1.0,0.006714533789293677,-0.006714533789293677,E0,fcc,15.004779 +9,Tetra,allKp,DMol3,Ir,LDA,15.0057865686095,1.62409796838383e-05,25.0,1.0,0.0022886597042352077,0.0022886597042352077,E0,fcc,15.00613 +10,Tetra,allKp,DMol3,Ir,LDA,15.0057865686095,1.62409796838383e-05,27.0,1.0,0.0024685902921964585,0.0024685902921964585,E0,fcc,15.006157 +11,Tetra,allKp,DMol3,Ir,LDA,15.0057865686095,1.62409796838383e-05,29.0,1.0,0.0008901140162715024,-0.0008901140162715024,E0,fcc,15.005653 +12,Tetra,allKp,DMol3,Ir,LDA,15.0057865686095,1.62409796838383e-05,31.0,1.0,0.00022278999070994194,0.00022278999070994194,E0,fcc,15.005820000000002 +13,Tetra,allKp,DMol3,Ir,LDA,15.0057865686095,1.62409796838383e-05,33.0,1.0,0.0007959022338076338,0.0007959022338076338,E0,fcc,15.005906 +14,Tetra,allKp,DMol3,Ir,LDA,15.0057865686095,1.62409796838383e-05,35.0,1.0,0.00039030682751787154,-0.00039030682751787154,E0,fcc,15.005728 +15,Tetra,allKp,DMol3,Ir,LDA,15.0057865686095,1.62409796838383e-05,37.0,1.0,3.6195306903535715e-05,3.6195306903535715e-05,E0,fcc,15.005792 +16,Tetra,allKp,DMol3,Ir,LDA,15.0057865686095,1.62409796838383e-05,39.0,1.0,0.0001761413197465026,0.0001761413197465026,E0,fcc,15.005813 +17,Tetra,allKp,DMol3,Ir,LDA,15.0057865686095,1.62409796838383e-05,41.0,1.0,0.000382728291100213,0.000382728291100213,E0,fcc,15.005844 +18,Tetra,allKp,DMol3,Ir,LDA,15.0057865686095,1.62409796838383e-05,43.0,1.0,6.376613086849845e-05,-6.376613086849845e-05,E0,fcc,15.005776999999998 +19,Tetra,allKp,DMol3,Ir,LDA,15.0057865686095,1.62409796838383e-05,45.0,1.0,0.00040363501920818236,-0.00040363501920818236,E0,fcc,15.005726 +20,Tetra,allKp,DMol3,Ir,LDA,15.0057865686095,1.62409796838383e-05,47.0,1.0,0.0007292612753087278,0.0007292612753087278,E0,fcc,15.005896 +21,Tetra,allKp,DMol3,Ir,LDA,15.0057865686095,1.62409796838383e-05,49.0,1.0,3.0445651607207794e-05,-3.0445651607207794e-05,E0,fcc,15.005782 +22,Tetra,allKp,DMol3,Ir,LDA,15.0057865686095,1.62409796838383e-05,51.0,1.0,0.0002570249105082223,-0.0002570249105082223,E0,fcc,15.005748 +23,Tetra,allKp,DMol3,Ir,LDA,15.0057865686095,1.62409796838383e-05,53.0,1.0,0.00031608733260130717,0.00031608733260130717,E0,fcc,15.005834 +24,Tetra,allKp,DMol3,Ir,LDA,15.0057865686095,1.62409796838383e-05,55.0,1.0,4.2859402736853365e-05,4.2859402736853365e-05,E0,fcc,15.005793 +25,Tetra,allKp,DMol3,Ir,LDA,15.0057865686095,1.62409796838383e-05,57.0,1.0,1.711745990505909e-05,-1.711745990505909e-05,E0,fcc,15.005784 +26,Tetra,allKp,DMol3,Ir,LDA,15.0057865686095,1.62409796838383e-05,59.0,1.0,5.618759445083987e-05,5.618759445083987e-05,E0,fcc,15.005795 +0,Tetra,allKp,DMol3,Ir,LDA,13.9970269742736,3.64359310534018e-05,7.0,1.0,0.14379463803701362,-0.14379463803701362,v0,fcc,13.9769 +1,Tetra,allKp,DMol3,Ir,LDA,13.9970269742736,3.64359310534018e-05,9.0,1.0,0.029813657815122494,0.029813657815122494,v0,fcc,14.0012 +2,Tetra,allKp,DMol3,Ir,LDA,13.9970269742736,3.64359310534018e-05,11.0,1.0,0.11054508757351207,0.11054508757351207,v0,fcc,14.0125 +3,Tetra,allKp,DMol3,Ir,LDA,13.9970269742736,3.64359310534018e-05,13.0,1.0,0.005522785144446615,0.005522785144446615,v0,fcc,13.9978 +4,Tetra,allKp,DMol3,Ir,LDA,13.9970269742736,3.64359310534018e-05,15.0,1.0,0.013767025505783684,-0.013767025505783684,v0,fcc,13.9951 +5,Tetra,allKp,DMol3,Ir,LDA,13.9970269742736,3.64359310534018e-05,17.0,1.0,0.014481462937284976,-0.014481462937284976,v0,fcc,13.995 +6,Tetra,allKp,DMol3,Ir,LDA,13.9970269742736,3.64359310534018e-05,19.0,1.0,0.01481047175382381,0.01481047175382381,v0,fcc,13.9991 +7,Tetra,allKp,DMol3,Ir,LDA,13.9970269742736,3.64359310534018e-05,21.0,1.0,0.004093910281469412,0.004093910281469412,v0,fcc,13.9976 +8,Tetra,allKp,DMol3,Ir,LDA,13.9970269742736,3.64359310534018e-05,23.0,1.0,0.00376490146493058,-0.00376490146493058,v0,fcc,13.9965 +9,Tetra,allKp,DMol3,Ir,LDA,13.9970269742736,3.64359310534018e-05,25.0,1.0,0.00376490146493058,-0.00376490146493058,v0,fcc,13.9965 +10,Tetra,allKp,DMol3,Ir,LDA,13.9970269742736,3.64359310534018e-05,27.0,1.0,0.000521723124013717,0.000521723124013717,v0,fcc,13.9971 +11,Tetra,allKp,DMol3,Ir,LDA,13.9970269742736,3.64359310534018e-05,29.0,1.0,0.000521723124013717,0.000521723124013717,v0,fcc,13.9971 +12,Tetra,allKp,DMol3,Ir,LDA,13.9970269742736,3.64359310534018e-05,31.0,1.0,0.000521723124013717,0.000521723124013717,v0,fcc,13.9971 +13,Tetra,allKp,DMol3,Ir,LDA,13.9970269742736,3.64359310534018e-05,33.0,1.0,0.000521723124013717,0.000521723124013717,v0,fcc,13.9971 +14,Tetra,allKp,DMol3,Ir,LDA,13.9970269742736,3.64359310534018e-05,35.0,1.0,0.001236160555502318,0.001236160555502318,v0,fcc,13.9972 +15,Tetra,allKp,DMol3,Ir,LDA,13.9970269742736,3.64359310534018e-05,37.0,1.0,0.00019271430747488382,-0.00019271430747488382,v0,fcc,13.997 +16,Tetra,allKp,DMol3,Ir,LDA,13.9970269742736,3.64359310534018e-05,39.0,1.0,0.0009071517389634847,-0.0009071517389634847,v0,fcc,13.9969 +17,Tetra,allKp,DMol3,Ir,LDA,13.9970269742736,3.64359310534018e-05,41.0,1.0,0.003379472849980811,0.003379472849980811,v0,fcc,13.9975 +18,Tetra,allKp,DMol3,Ir,LDA,13.9970269742736,3.64359310534018e-05,43.0,1.0,0.00019271430747488382,-0.00019271430747488382,v0,fcc,13.997 +19,Tetra,allKp,DMol3,Ir,LDA,13.9970269742736,3.64359310534018e-05,45.0,1.0,0.00019271430747488382,-0.00019271430747488382,v0,fcc,13.997 +20,Tetra,allKp,DMol3,Ir,LDA,13.9970269742736,3.64359310534018e-05,47.0,1.0,0.001236160555502318,0.001236160555502318,v0,fcc,13.9972 +21,Tetra,allKp,DMol3,Ir,LDA,13.9970269742736,3.64359310534018e-05,49.0,1.0,0.00019271430747488382,-0.00019271430747488382,v0,fcc,13.997 +22,Tetra,allKp,DMol3,Ir,LDA,13.9970269742736,3.64359310534018e-05,51.0,1.0,0.000521723124013717,0.000521723124013717,v0,fcc,13.9971 +23,Tetra,allKp,DMol3,Ir,LDA,13.9970269742736,3.64359310534018e-05,53.0,1.0,0.00019271430747488382,-0.00019271430747488382,v0,fcc,13.997 +24,Tetra,allKp,DMol3,Ir,LDA,13.9970269742736,3.64359310534018e-05,55.0,1.0,0.000521723124013717,0.000521723124013717,v0,fcc,13.9971 +25,Tetra,allKp,DMol3,Ir,LDA,13.9970269742736,3.64359310534018e-05,57.0,1.0,0.000521723124013717,0.000521723124013717,v0,fcc,13.9971 +26,Tetra,allKp,DMol3,Ir,LDA,13.9970269742736,3.64359310534018e-05,59.0,1.0,0.00019271430747488382,-0.00019271430747488382,v0,fcc,13.997 +0,Tetra,allKp,DMol3,Ir,LDA,5.191851946253,0.000310193788045952,7.0,1.0,1.9431612224576245,1.9431612224576245,dB,fcc,5.292738 +1,Tetra,allKp,DMol3,Ir,LDA,5.191851946253,0.000310193788045952,9.0,1.0,0.2388925258539297,-0.2388925258539297,dB,fcc,5.179449 +2,Tetra,allKp,DMol3,Ir,LDA,5.191851946253,0.000310193788045952,11.0,1.0,0.6967638258465376,-0.6967638258465376,dB,fcc,5.155677 +3,Tetra,allKp,DMol3,Ir,LDA,5.191851946253,0.000310193788045952,13.0,1.0,0.039601548123576816,0.039601548123576816,dB,fcc,5.193908 +4,Tetra,allKp,DMol3,Ir,LDA,5.191851946253,0.000310193788045952,15.0,1.0,0.017564951051002115,-0.017564951051002115,dB,fcc,5.19094 +5,Tetra,allKp,DMol3,Ir,LDA,5.191851946253,0.000310193788045952,17.0,1.0,0.08865918740849604,0.08865918740849604,dB,fcc,5.196455 +6,Tetra,allKp,DMol3,Ir,LDA,5.191851946253,0.000310193788045952,19.0,1.0,0.046477707222408834,0.046477707222408834,dB,fcc,5.1942650000000015 +7,Tetra,allKp,DMol3,Ir,LDA,5.191851946253,0.000310193788045952,21.0,1.0,0.03416788982745734,-0.03416788982745734,dB,fcc,5.190078 +8,Tetra,allKp,DMol3,Ir,LDA,5.191851946253,0.000310193788045952,23.0,1.0,0.06475427819983755,-0.06475427819983755,dB,fcc,5.18849 +9,Tetra,allKp,DMol3,Ir,LDA,5.191851946253,0.000310193788045952,25.0,1.0,0.06356216974524531,0.06356216974524531,dB,fcc,5.195151999999998 +10,Tetra,allKp,DMol3,Ir,LDA,5.191851946253,0.000310193788045952,27.0,1.0,0.03347656606915704,0.03347656606915704,dB,fcc,5.19359 +11,Tetra,allKp,DMol3,Ir,LDA,5.191851946253,0.000310193788045952,29.0,1.0,0.002774611997620701,0.002774611997620701,dB,fcc,5.191996 +12,Tetra,allKp,DMol3,Ir,LDA,5.191851946253,0.000310193788045952,31.0,1.0,0.01190223179315555,-0.01190223179315555,dB,fcc,5.191234 +13,Tetra,allKp,DMol3,Ir,LDA,5.191851946253,0.000310193788045952,33.0,1.0,0.016257276897287967,0.016257276897287967,dB,fcc,5.192696 +14,Tetra,allKp,DMol3,Ir,LDA,5.191851946253,0.000310193788045952,35.0,1.0,0.017815343399156632,-0.017815343399156632,dB,fcc,5.1909269999999985 +15,Tetra,allKp,DMol3,Ir,LDA,5.191851946253,0.000310193788045952,37.0,1.0,0.008781957916367591,-0.008781957916367591,dB,fcc,5.191396 +16,Tetra,allKp,DMol3,Ir,LDA,5.191851946253,0.000310193788045952,39.0,1.0,0.01957016027263526,0.01957016027263526,dB,fcc,5.192868 +17,Tetra,allKp,DMol3,Ir,LDA,5.191851946253,0.000310193788045952,41.0,1.0,0.0414100069735658,-0.0414100069735658,dB,fcc,5.189702 +18,Tetra,allKp,DMol3,Ir,LDA,5.191851946253,0.000310193788045952,43.0,1.0,0.0024471758500629747,0.0024471758500629747,dB,fcc,5.191979 +19,Tetra,allKp,DMol3,Ir,LDA,5.191851946253,0.000310193788045952,45.0,1.0,0.007684083774538275,-0.007684083774538275,dB,fcc,5.191453 +20,Tetra,allKp,DMol3,Ir,LDA,5.191851946253,0.000310193788045952,47.0,1.0,0.0186648956293824,0.0186648956293824,dB,fcc,5.192821 +21,Tetra,allKp,DMol3,Ir,LDA,5.191851946253,0.000310193788045952,49.0,1.0,0.005952668723986728,0.005952668723986728,dB,fcc,5.1921610000000005 +22,Tetra,allKp,DMol3,Ir,LDA,5.191851946253,0.000310193788045952,51.0,1.0,0.0232661922085845,-0.0232661922085845,dB,fcc,5.190644 +23,Tetra,allKp,DMol3,Ir,LDA,5.191851946253,0.000310193788045952,53.0,1.0,0.01660397399470505,0.01660397399470505,dB,fcc,5.192714 +24,Tetra,allKp,DMol3,Ir,LDA,5.191851946253,0.000310193788045952,55.0,1.0,0.00916924735003725,0.00916924735003725,dB,fcc,5.192328 +25,Tetra,allKp,DMol3,Ir,LDA,5.191851946253,0.000310193788045952,57.0,1.0,0.010592487202907534,-0.010592487202907534,dB,fcc,5.1913019999999985 +26,Tetra,allKp,DMol3,Ir,LDA,5.191851946253,0.000310193788045952,59.0,1.0,0.0004055151652620825,0.0004055151652620825,dB,fcc,5.191873 +0,Tetra,allKp,DMol3,Mn,LDA,322.35007137237096,0.0247116725955953,7.0,1.0,2.5250428323834373,-2.5250428323834373,B,bcc,314.210594 +1,Tetra,allKp,DMol3,Mn,LDA,322.35007137237096,0.0247116725955953,9.0,1.0,0.2725945193335933,0.2725945193335933,B,bcc,323.22878 +2,Tetra,allKp,DMol3,Mn,LDA,322.35007137237096,0.0247116725955953,11.0,1.0,0.12478432862088272,-0.12478432862088272,B,bcc,321.947829 +3,Tetra,allKp,DMol3,Mn,LDA,322.35007137237096,0.0247116725955953,13.0,1.0,0.2770766030317619,0.2770766030317619,B,bcc,323.243228 +4,Tetra,allKp,DMol3,Mn,LDA,322.35007137237096,0.0247116725955953,15.0,1.0,0.13951528712693553,0.13951528712693553,B,bcc,322.799799 +5,Tetra,allKp,DMol3,Mn,LDA,322.35007137237096,0.0247116725955953,17.0,1.0,0.1808721089741811,-0.1808721089741811,B,bcc,321.76703 +6,Tetra,allKp,DMol3,Mn,LDA,322.35007137237096,0.0247116725955953,19.0,1.0,0.21056289044371146,0.21056289044371146,B,bcc,323.028821 +7,Tetra,allKp,DMol3,Mn,LDA,322.35007137237096,0.0247116725955953,21.0,1.0,0.10568893964270087,-0.10568893964270087,B,bcc,322.009383 +8,Tetra,allKp,DMol3,Mn,LDA,322.35007137237096,0.0247116725955953,23.0,1.0,0.020036717254624747,-0.020036717254624747,B,bcc,322.285483 +9,Tetra,allKp,DMol3,Mn,LDA,322.35007137237096,0.0247116725955953,25.0,1.0,0.07474036739105977,0.07474036739105977,B,bcc,322.590997 +10,Tetra,allKp,DMol3,Mn,LDA,322.35007137237096,0.0247116725955953,27.0,1.0,0.058555709811809235,-0.058555709811809235,B,bcc,322.161317 +11,Tetra,allKp,DMol3,Mn,LDA,322.35007137237096,0.0247116725955953,29.0,1.0,0.08134809045105912,0.08134809045105912,B,bcc,322.612297 +12,Tetra,allKp,DMol3,Mn,LDA,322.35007137237096,0.0247116725955953,31.0,1.0,0.08558098690548263,-0.08558098690548263,B,bcc,322.074201 +13,Tetra,allKp,DMol3,Mn,LDA,322.35007137237096,0.0247116725955953,33.0,1.0,0.012453426009227315,0.012453426009227315,B,bcc,322.390215 +14,Tetra,allKp,DMol3,Mn,LDA,322.35007137237096,0.0247116725955953,35.0,1.0,0.028632730632282957,0.028632730632282957,B,bcc,322.442369 +15,Tetra,allKp,DMol3,Mn,LDA,322.35007137237096,0.0247116725955953,37.0,1.0,0.04777147146745325,-0.04777147146745325,B,bcc,322.19608 +16,Tetra,allKp,DMol3,Mn,LDA,322.35007137237096,0.0247116725955953,39.0,1.0,0.04483654277279984,0.04483654277279984,B,bcc,322.494602 +17,Tetra,allKp,DMol3,Mn,LDA,322.35007137237096,0.0247116725955953,41.0,1.0,0.038141568217283164,-0.038141568217283164,B,bcc,322.227122 +18,Tetra,allKp,DMol3,Mn,LDA,322.35007137237096,0.0247116725955953,43.0,1.0,0.014027801339243641,0.014027801339243641,B,bcc,322.39529 +19,Tetra,allKp,DMol3,Mn,LDA,322.35007137237096,0.0247116725955953,45.0,1.0,0.0059821213281825315,-0.0059821213281825315,B,bcc,322.330788 +20,Tetra,allKp,DMol3,Mn,LDA,322.35007137237096,0.0247116725955953,47.0,1.0,0.018287376863284625,-0.018287376863284625,B,bcc,322.2911220000001 +21,Tetra,allKp,DMol3,Mn,LDA,322.35007137237096,0.0247116725955953,49.0,1.0,0.019078831708409582,0.019078831708409582,B,bcc,322.4115720000001 +22,Tetra,allKp,DMol3,Mn,LDA,322.35007137237096,0.0247116725955953,51.0,1.0,0.02771625642600933,-0.02771625642600933,B,bcc,322.260728 +23,Tetra,allKp,DMol3,Mn,LDA,322.35007137237096,0.0247116725955953,53.0,1.0,0.012265741856581849,0.012265741856581849,B,bcc,322.38961 +24,Tetra,allKp,DMol3,Mn,LDA,322.35007137237096,0.0247116725955953,55.0,1.0,0.006500812077300922,-0.006500812077300922,B,bcc,322.329116 +25,Tetra,allKp,DMol3,Mn,LDA,322.35007137237096,0.0247116725955953,57.0,1.0,0.015954509379208358,-0.015954509379208358,B,bcc,322.298642 +26,Tetra,allKp,DMol3,Mn,LDA,322.35007137237096,0.0247116725955953,59.0,1.0,0.009530826997561907,0.009530826997561907,B,bcc,322.380794 +0,Tetra,allKp,DMol3,Mn,LDA,12.8804772018454,8.489024276037621e-06,7.0,1.0,0.18843089253806886,0.18843089253806886,E0,bcc,12.904748 +1,Tetra,allKp,DMol3,Mn,LDA,12.8804772018454,8.489024276037621e-06,9.0,1.0,0.03131714835861822,0.03131714835861822,E0,bcc,12.884511 +2,Tetra,allKp,DMol3,Mn,LDA,12.8804772018454,8.489024276037621e-06,11.0,1.0,0.0025915045643793307,0.0025915045643793307,E0,bcc,12.880811 +3,Tetra,allKp,DMol3,Mn,LDA,12.8804772018454,8.489024276037621e-06,13.0,1.0,0.002156738063717984,0.002156738063717984,E0,bcc,12.880755 +4,Tetra,allKp,DMol3,Mn,LDA,12.8804772018454,8.489024276037621e-06,15.0,1.0,0.0028663677565231626,-0.0028663677565231626,E0,bcc,12.880108 +5,Tetra,allKp,DMol3,Mn,LDA,12.8804772018454,8.489024276037621e-06,17.0,1.0,0.011077215014940332,0.011077215014940332,E0,bcc,12.881904 +6,Tetra,allKp,DMol3,Mn,LDA,12.8804772018454,8.489024276037621e-06,19.0,1.0,0.003580627007626407,-0.003580627007626407,E0,bcc,12.880016 +7,Tetra,allKp,DMol3,Mn,LDA,12.8804772018454,8.489024276037621e-06,21.0,1.0,0.006201619257440072,0.006201619257440072,E0,bcc,12.881276 +8,Tetra,allKp,DMol3,Mn,LDA,12.8804772018454,8.489024276037621e-06,23.0,1.0,0.0018927726883159602,0.0018927726883159602,E0,bcc,12.880721 +9,Tetra,allKp,DMol3,Mn,LDA,12.8804772018454,8.489024276037621e-06,25.0,1.0,0.0002189503149416087,-0.0002189503149416087,E0,bcc,12.880449 +10,Tetra,allKp,DMol3,Mn,LDA,12.8804772018454,8.489024276037621e-06,27.0,1.0,0.002902052064859602,0.002902052064859602,E0,bcc,12.880851 +11,Tetra,allKp,DMol3,Mn,LDA,12.8804772018454,8.489024276037621e-06,29.0,1.0,0.0007391173782395119,-0.0007391173782395119,E0,bcc,12.880382 +12,Tetra,allKp,DMol3,Mn,LDA,12.8804772018454,8.489024276037621e-06,31.0,1.0,0.0016986805005106188,0.0016986805005106188,E0,bcc,12.880696 +13,Tetra,allKp,DMol3,Mn,LDA,12.8804772018454,8.489024276037621e-06,33.0,1.0,0.00044872681108338897,0.00044872681108338897,E0,bcc,12.880535 +14,Tetra,allKp,DMol3,Mn,LDA,12.8804772018454,8.489024276037621e-06,35.0,1.0,0.00020805249821359242,0.00020805249821359242,E0,bcc,12.880504 +15,Tetra,allKp,DMol3,Mn,LDA,12.8804772018454,8.489024276037621e-06,37.0,1.0,0.0008834933117585267,0.0008834933117585267,E0,bcc,12.880591 +16,Tetra,allKp,DMol3,Mn,LDA,12.8804772018454,8.489024276037621e-06,39.0,1.0,8.696762724059648e-05,-8.696762724059648e-05,E0,bcc,12.880466 +17,Tetra,allKp,DMol3,Mn,LDA,12.8804772018454,8.489024276037621e-06,41.0,1.0,0.0006505826863948755,0.0006505826863948755,E0,bcc,12.880561 +18,Tetra,allKp,DMol3,Mn,LDA,12.8804772018454,8.489024276037621e-06,43.0,1.0,5.2778747966561295e-05,5.2778747966561295e-05,E0,bcc,12.880484 +19,Tetra,allKp,DMol3,Mn,LDA,12.8804772018454,8.489024276037621e-06,45.0,1.0,0.0002779256858240668,0.0002779256858240668,E0,bcc,12.880513 +20,Tetra,allKp,DMol3,Mn,LDA,12.8804772018454,8.489024276037621e-06,47.0,1.0,0.0003245078108885224,0.0003245078108885224,E0,bcc,12.880519 +21,Tetra,allKp,DMol3,Mn,LDA,12.8804772018454,8.489024276037621e-06,49.0,1.0,1.567064604039835e-06,-1.567064604039835e-06,E0,bcc,12.880477 +22,Tetra,allKp,DMol3,Mn,LDA,12.8804772018454,8.489024276037621e-06,51.0,1.0,0.000371089935966769,0.000371089935966769,E0,bcc,12.880525 +23,Tetra,allKp,DMol3,Mn,LDA,12.8804772018454,8.489024276037621e-06,53.0,1.0,3.7251372954270175e-05,3.7251372954270175e-05,E0,bcc,12.880482 +24,Tetra,allKp,DMol3,Mn,LDA,12.8804772018454,8.489024276037621e-06,55.0,1.0,0.00013817931060311793,0.00013817931060311793,E0,bcc,12.880495 +25,Tetra,allKp,DMol3,Mn,LDA,12.8804772018454,8.489024276037621e-06,57.0,1.0,0.00019252512318751016,0.00019252512318751016,E0,bcc,12.880502 +26,Tetra,allKp,DMol3,Mn,LDA,12.8804772018454,8.489024276037621e-06,59.0,1.0,6.054243548649795e-05,6.054243548649795e-05,E0,bcc,12.880485 +0,Tetra,allKp,DMol3,Mn,LDA,10.1172174114756,8.9734200660578e-05,7.0,1.0,0.2607692159948453,0.2607692159948453,v0,bcc,10.1436 +1,Tetra,allKp,DMol3,Mn,LDA,10.1172174114756,8.9734200660578e-05,9.0,1.0,0.06540742584116738,-0.06540742584116738,v0,bcc,10.1106 +2,Tetra,allKp,DMol3,Mn,LDA,10.1172174114756,8.9734200660578e-05,11.0,1.0,0.019596183849426237,0.019596183849426237,v0,bcc,10.1192 +3,Tetra,allKp,DMol3,Mn,LDA,10.1172174114756,8.9734200660578e-05,13.0,1.0,0.06837266803966971,-0.06837266803966971,v0,bcc,10.1103 +4,Tetra,allKp,DMol3,Mn,LDA,10.1172174114756,8.9734200660578e-05,15.0,1.0,0.02157301198177869,0.02157301198177869,v0,bcc,10.1194 +5,Tetra,allKp,DMol3,Mn,LDA,10.1172174114756,8.9734200660578e-05,17.0,1.0,0.009067824069482413,-0.009067824069482413,v0,bcc,10.1163 +6,Tetra,allKp,DMol3,Mn,LDA,10.1172174114756,8.9734200660578e-05,19.0,1.0,0.005114167804812622,-0.005114167804812622,v0,bcc,10.1167 +7,Tetra,allKp,DMol3,Mn,LDA,10.1172174114756,8.9734200660578e-05,21.0,1.0,0.03244556670963816,0.03244556670963816,v0,bcc,10.1205 +8,Tetra,allKp,DMol3,Mn,LDA,10.1172174114756,8.9734200660578e-05,23.0,1.0,0.01697513659883955,-0.01697513659883955,v0,bcc,10.1155 +9,Tetra,allKp,DMol3,Mn,LDA,10.1172174114756,8.9734200660578e-05,25.0,1.0,0.008723629121566757,0.008723629121566757,v0,bcc,10.1181 +10,Tetra,allKp,DMol3,Mn,LDA,10.1172174114756,8.9734200660578e-05,27.0,1.0,0.007090995937147516,-0.007090995937147516,v0,bcc,10.1165 +11,Tetra,allKp,DMol3,Mn,LDA,10.1172174114756,8.9734200660578e-05,29.0,1.0,0.004125753738645175,-0.004125753738645175,v0,bcc,10.1168 +12,Tetra,allKp,DMol3,Mn,LDA,10.1172174114756,8.9734200660578e-05,31.0,1.0,0.006746800989231861,0.006746800989231861,v0,bcc,10.1179 +13,Tetra,allKp,DMol3,Mn,LDA,10.1172174114756,8.9734200660578e-05,33.0,1.0,0.00610258187098007,-0.00610258187098007,v0,bcc,10.1166 +14,Tetra,allKp,DMol3,Mn,LDA,10.1172174114756,8.9734200660578e-05,35.0,1.0,0.004769972856879409,0.004769972856879409,v0,bcc,10.1177 +15,Tetra,allKp,DMol3,Mn,LDA,10.1172174114756,8.9734200660578e-05,37.0,1.0,0.0031373396724777274,-0.0031373396724777274,v0,bcc,10.1169 +16,Tetra,allKp,DMol3,Mn,LDA,10.1172174114756,8.9734200660578e-05,39.0,1.0,0.001160511540125275,-0.001160511540125275,v0,bcc,10.1171 +17,Tetra,allKp,DMol3,Mn,LDA,10.1172174114756,8.9734200660578e-05,41.0,1.0,0.0008163165922096196,0.0008163165922096196,v0,bcc,10.1173 +18,Tetra,allKp,DMol3,Mn,LDA,10.1172174114756,8.9734200660578e-05,43.0,1.0,0.0031373396724777274,-0.0031373396724777274,v0,bcc,10.1169 +19,Tetra,allKp,DMol3,Mn,LDA,10.1172174114756,8.9734200660578e-05,45.0,1.0,0.0037815587907119616,0.0037815587907119616,v0,bcc,10.1176 +20,Tetra,allKp,DMol3,Mn,LDA,10.1172174114756,8.9734200660578e-05,47.0,1.0,0.0031373396724777274,-0.0031373396724777274,v0,bcc,10.1169 +21,Tetra,allKp,DMol3,Mn,LDA,10.1172174114756,8.9734200660578e-05,49.0,1.0,0.0008163165922096196,0.0008163165922096196,v0,bcc,10.1173 +22,Tetra,allKp,DMol3,Mn,LDA,10.1172174114756,8.9734200660578e-05,51.0,1.0,0.0001720974739578277,-0.0001720974739578277,v0,bcc,10.1172 +23,Tetra,allKp,DMol3,Mn,LDA,10.1172174114756,8.9734200660578e-05,53.0,1.0,0.0021489256062927225,-0.0021489256062927225,v0,bcc,10.117 +24,Tetra,allKp,DMol3,Mn,LDA,10.1172174114756,8.9734200660578e-05,55.0,1.0,0.001804730658377067,0.001804730658377067,v0,bcc,10.1174 +25,Tetra,allKp,DMol3,Mn,LDA,10.1172174114756,8.9734200660578e-05,57.0,1.0,0.0021489256062927225,-0.0021489256062927225,v0,bcc,10.117 +26,Tetra,allKp,DMol3,Mn,LDA,10.1172174114756,8.9734200660578e-05,59.0,1.0,0.0008163165922096196,0.0008163165922096196,v0,bcc,10.1173 +0,Tetra,allKp,DMol3,Mn,LDA,5.31173729075184,0.001837338558022789,7.0,1.0,1.2910708304652254,-1.2910708304652254,dB,bcc,5.243159 +1,Tetra,allKp,DMol3,Mn,LDA,5.31173729075184,0.001837338558022789,9.0,1.0,0.4219766438913488,-0.4219766438913488,dB,bcc,5.289323 +2,Tetra,allKp,DMol3,Mn,LDA,5.31173729075184,0.001837338558022789,11.0,1.0,0.7216714354187177,-0.7216714354187177,dB,bcc,5.273404 +3,Tetra,allKp,DMol3,Mn,LDA,5.31173729075184,0.001837338558022789,13.0,1.0,0.5021842720761515,0.5021842720761515,dB,bcc,5.338412 +4,Tetra,allKp,DMol3,Mn,LDA,5.31173729075184,0.001837338558022789,15.0,1.0,0.025627975882968942,-0.025627975882968942,dB,bcc,5.310376 +5,Tetra,allKp,DMol3,Mn,LDA,5.31173729075184,0.001837338558022789,17.0,1.0,0.7354412899179767,0.7354412899179767,dB,bcc,5.350802 +6,Tetra,allKp,DMol3,Mn,LDA,5.31173729075184,0.001837338558022789,19.0,1.0,0.1366650938192997,-0.1366650938192997,dB,bcc,5.304478 +7,Tetra,allKp,DMol3,Mn,LDA,5.31173729075184,0.001837338558022789,21.0,1.0,0.5066946891123546,-0.5066946891123546,dB,bcc,5.284823 +8,Tetra,allKp,DMol3,Mn,LDA,5.31173729075184,0.001837338558022789,23.0,1.0,0.23170779303389705,0.23170779303389705,dB,bcc,5.324045 +9,Tetra,allKp,DMol3,Mn,LDA,5.31173729075184,0.001837338558022789,25.0,1.0,0.1442520654246376,-0.1442520654246376,dB,bcc,5.304075 +10,Tetra,allKp,DMol3,Mn,LDA,5.31173729075184,0.001837338558022789,27.0,1.0,0.2366402658889904,0.2366402658889904,dB,bcc,5.324307 +11,Tetra,allKp,DMol3,Mn,LDA,5.31173729075184,0.001837338558022789,29.0,1.0,0.01063134747162193,0.01063134747162193,dB,bcc,5.312302 +12,Tetra,allKp,DMol3,Mn,LDA,5.31173729075184,0.001837338558022789,31.0,1.0,0.09086087070312933,-0.09086087070312933,dB,bcc,5.306911 +13,Tetra,allKp,DMol3,Mn,LDA,5.31173729075184,0.001837338558022789,33.0,1.0,0.09779680288789204,0.09779680288789204,dB,bcc,5.316932 +14,Tetra,allKp,DMol3,Mn,LDA,5.31173729075184,0.001837338558022789,35.0,1.0,0.11042132603305384,-0.11042132603305384,dB,bcc,5.305872 +15,Tetra,allKp,DMol3,Mn,LDA,5.31173729075184,0.001837338558022789,37.0,1.0,0.12099072104619026,0.12099072104619026,dB,bcc,5.318164 +16,Tetra,allKp,DMol3,Mn,LDA,5.31173729075184,0.001837338558022789,39.0,1.0,0.013154062595982152,0.013154062595982152,dB,bcc,5.312436 +17,Tetra,allKp,DMol3,Mn,LDA,5.31173729075184,0.001837338558022789,41.0,1.0,0.002667851220854881,0.002667851220854881,dB,bcc,5.311879 +18,Tetra,allKp,DMol3,Mn,LDA,5.31173729075184,0.001837338558022789,43.0,1.0,0.07680555390536355,0.07680555390536355,dB,bcc,5.315817 +19,Tetra,allKp,DMol3,Mn,LDA,5.31173729075184,0.001837338558022789,45.0,1.0,0.14528750819957192,-0.14528750819957192,dB,bcc,5.30402 +20,Tetra,allKp,DMol3,Mn,LDA,5.31173729075184,0.001837338558022789,47.0,1.0,0.11148347374915868,0.11148347374915868,dB,bcc,5.317659 +21,Tetra,allKp,DMol3,Mn,LDA,5.31173729075184,0.001837338558022789,49.0,1.0,0.007573619134761005,-0.007573619134761005,dB,bcc,5.311335 +22,Tetra,allKp,DMol3,Mn,LDA,5.31173729075184,0.001837338558022789,51.0,1.0,0.011214960672031251,0.011214960672031251,dB,bcc,5.312333 +23,Tetra,allKp,DMol3,Mn,LDA,5.31173729075184,0.001837338558022789,53.0,1.0,0.07735151464122494,0.07735151464122494,dB,bcc,5.315846 +24,Tetra,allKp,DMol3,Mn,LDA,5.31173729075184,0.001837338558022789,55.0,1.0,0.05974110875862874,-0.05974110875862874,dB,bcc,5.308564 +25,Tetra,allKp,DMol3,Mn,LDA,5.31173729075184,0.001837338558022789,57.0,1.0,0.0992275965405295,0.0992275965405295,dB,bcc,5.317008 +26,Tetra,allKp,DMol3,Mn,LDA,5.31173729075184,0.001837338558022789,59.0,1.0,0.046148569058715186,-0.046148569058715186,dB,bcc,5.309286 +0,Tetra,allKp,DMol3,Mo,LDA,288.949569075647,0.00439837126460611,7.0,1.0,0.24223156929635564,-0.24223156929635564,B,bcc,288.249642 +1,Tetra,allKp,DMol3,Mo,LDA,288.949569075647,0.00439837126460611,9.0,1.0,0.5217231952190055,0.5217231952190055,B,bcc,290.457086 +2,Tetra,allKp,DMol3,Mo,LDA,288.949569075647,0.00439837126460611,11.0,1.0,0.2768538739151392,-0.2768538739151392,B,bcc,288.149601 +3,Tetra,allKp,DMol3,Mo,LDA,288.949569075647,0.00439837126460611,13.0,1.0,0.02122656761288514,-0.02122656761288514,B,bcc,288.888235 +4,Tetra,allKp,DMol3,Mo,LDA,288.949569075647,0.00439837126460611,15.0,1.0,0.06885385743591019,0.06885385743591019,B,bcc,289.148522 +5,Tetra,allKp,DMol3,Mo,LDA,288.949569075647,0.00439837126460611,17.0,1.0,0.04110962201016341,-0.04110962201016341,B,bcc,288.830783 +6,Tetra,allKp,DMol3,Mo,LDA,288.949569075647,0.00439837126460611,19.0,1.0,0.02644576512000174,0.02644576512000174,B,bcc,289.025984 +7,Tetra,allKp,DMol3,Mo,LDA,288.949569075647,0.00439837126460611,21.0,1.0,7.47797090366881e-05,-7.47797090366881e-05,B,bcc,288.949353 +8,Tetra,allKp,DMol3,Mo,LDA,288.949569075647,0.00439837126460611,23.0,1.0,0.05438979409096434,-0.05438979409096434,B,bcc,288.79241 +9,Tetra,allKp,DMol3,Mo,LDA,288.949569075647,0.00439837126460611,25.0,1.0,0.0011545529061202018,-0.0011545529061202018,B,bcc,288.946233 +10,Tetra,allKp,DMol3,Mo,LDA,288.949569075647,0.00439837126460611,27.0,1.0,0.004729917296888061,-0.004729917296888061,B,bcc,288.935902 +11,Tetra,allKp,DMol3,Mo,LDA,288.949569075647,0.00439837126460611,29.0,1.0,0.01049182241178053,-0.01049182241178053,B,bcc,288.919253 +12,Tetra,allKp,DMol3,Mo,LDA,288.949569075647,0.00439837126460611,31.0,1.0,0.004676620799336,-0.004676620799336,B,bcc,288.936056 +13,Tetra,allKp,DMol3,Mo,LDA,288.949569075647,0.00439837126460611,33.0,1.0,0.004980133970443407,-0.004980133970443407,B,bcc,288.935179 +14,Tetra,allKp,DMol3,Mo,LDA,288.949569075647,0.00439837126460611,35.0,1.0,0.003388108307042349,0.003388108307042349,B,bcc,288.959359 +15,Tetra,allKp,DMol3,Mo,LDA,288.949569075647,0.00439837126460611,37.0,1.0,0.0120959085555246,-0.0120959085555246,B,bcc,288.914618 +16,Tetra,allKp,DMol3,Mo,LDA,288.949569075647,0.00439837126460611,39.0,1.0,0.0007942300659422173,0.0007942300659422173,B,bcc,288.951864 +17,Tetra,allKp,DMol3,Mo,LDA,288.949569075647,0.00439837126460611,41.0,1.0,0.0019048044856360925,0.0019048044856360925,B,bcc,288.955073 +18,Tetra,allKp,DMol3,Mo,LDA,288.949569075647,0.00439837126460611,43.0,1.0,0.0051417538688597955,-0.0051417538688597955,B,bcc,288.934712 +19,Tetra,allKp,DMol3,Mo,LDA,288.949569075647,0.00439837126460611,45.0,1.0,0.004626732753325921,0.004626732753325921,B,bcc,288.962938 +20,Tetra,allKp,DMol3,Mo,LDA,288.949569075647,0.00439837126460611,47.0,1.0,0.004508372999032724,0.004508372999032724,B,bcc,288.962596 +21,Tetra,allKp,DMol3,Mo,LDA,288.949569075647,0.00439837126460611,49.0,1.0,0.0031722060276158826,-0.0031722060276158826,B,bcc,288.940403 +22,Tetra,allKp,DMol3,Mo,LDA,288.949569075647,0.00439837126460611,51.0,1.0,0.0006001308991533673,-0.0006001308991533673,B,bcc,288.947835 +23,Tetra,allKp,DMol3,Mo,LDA,288.949569075647,0.00439837126460611,53.0,1.0,0.0040830392620920366,0.0040830392620920366,B,bcc,288.961367 +24,Tetra,allKp,DMol3,Mo,LDA,288.949569075647,0.00439837126460611,55.0,1.0,0.002485927101386898,-0.002485927101386898,B,bcc,288.942386 +25,Tetra,allKp,DMol3,Mo,LDA,288.949569075647,0.00439837126460611,57.0,1.0,0.0037629665556454103,-0.0037629665556454103,B,bcc,288.938696 +26,Tetra,allKp,DMol3,Mo,LDA,288.949569075647,0.00439837126460611,59.0,1.0,0.0015961000972480675,0.0015961000972480675,B,bcc,288.954181 +0,Tetra,allKp,DMol3,Mo,LDA,7.13040568459176,6.30482060902275e-06,7.0,1.0,0.4697673160536049,0.4697673160536049,E0,bcc,7.163902 +1,Tetra,allKp,DMol3,Mo,LDA,7.13040568459176,6.30482060902275e-06,9.0,1.0,0.07005653856462238,0.07005653856462238,E0,bcc,7.135401 +2,Tetra,allKp,DMol3,Mo,LDA,7.13040568459176,6.30482060902275e-06,11.0,1.0,0.07063154091109633,0.07063154091109633,E0,bcc,7.1354419999999985 +3,Tetra,allKp,DMol3,Mo,LDA,7.13040568459176,6.30482060902275e-06,13.0,1.0,0.044952777584124685,0.044952777584124685,E0,bcc,7.133611 +4,Tetra,allKp,DMol3,Mo,LDA,7.13040568459176,6.30482060902275e-06,15.0,1.0,0.013355697422638634,0.013355697422638634,E0,bcc,7.1313580000000005 +5,Tetra,allKp,DMol3,Mo,LDA,7.13040568459176,6.30482060902275e-06,17.0,1.0,0.01766120279748576,0.01766120279748576,E0,bcc,7.131664999999999 +6,Tetra,allKp,DMol3,Mo,LDA,7.13040568459176,6.30482060902275e-06,19.0,1.0,0.010719101297304922,0.010719101297304922,E0,bcc,7.13117 +7,Tetra,allKp,DMol3,Mo,LDA,7.13040568459176,6.30482060902275e-06,21.0,1.0,0.007816040669956122,0.007816040669956122,E0,bcc,7.130963 +8,Tetra,allKp,DMol3,Mo,LDA,7.13040568459176,6.30482060902275e-06,23.0,1.0,0.008685556413411807,0.008685556413411807,E0,bcc,7.131025 +9,Tetra,allKp,DMol3,Mo,LDA,7.13040568459176,6.30482060902275e-06,25.0,1.0,0.002612970656674201,0.002612970656674201,E0,bcc,7.130592 +10,Tetra,allKp,DMol3,Mo,LDA,7.13040568459176,6.30482060902275e-06,27.0,1.0,0.005109322307249362,0.005109322307249362,E0,bcc,7.13077 +11,Tetra,allKp,DMol3,Mo,LDA,7.13040568459176,6.30482060902275e-06,29.0,1.0,0.002080041652606653,0.002080041652606653,E0,bcc,7.130553999999999 +12,Tetra,allKp,DMol3,Mo,LDA,7.13040568459176,6.30482060902275e-06,31.0,1.0,0.0025147995243594077,0.0025147995243594077,E0,bcc,7.130585000000001 +13,Tetra,allKp,DMol3,Mo,LDA,7.13040568459176,6.30482060902275e-06,33.0,1.0,0.00220626167990056,0.00220626167990056,E0,bcc,7.130563 +14,Tetra,allKp,DMol3,Mo,LDA,7.13040568459176,6.30482060902275e-06,35.0,1.0,0.0016733326758330124,0.0016733326758330124,E0,bcc,7.130525 +15,Tetra,allKp,DMol3,Mo,LDA,7.13040568459176,6.30482060902275e-06,37.0,1.0,0.0020940661000962107,0.0020940661000962107,E0,bcc,7.130555 +16,Tetra,allKp,DMol3,Mo,LDA,7.13040568459176,6.30482060902275e-06,39.0,1.0,0.0007336946950042803,0.0007336946950042803,E0,bcc,7.130458 +17,Tetra,allKp,DMol3,Mo,LDA,7.13040568459176,6.30482060902275e-06,41.0,1.0,0.001462965963726326,0.001462965963726326,E0,bcc,7.130510000000001 +18,Tetra,allKp,DMol3,Mo,LDA,7.13040568459176,6.30482060902275e-06,43.0,1.0,0.0005654013253164398,0.0005654013253164398,E0,bcc,7.130446000000001 +19,Tetra,allKp,DMol3,Mo,LDA,7.13040568459176,6.30482060902275e-06,45.0,1.0,0.0008739391697503753,0.0008739391697503753,E0,bcc,7.130468 +20,Tetra,allKp,DMol3,Mo,LDA,7.13040568459176,6.30482060902275e-06,47.0,1.0,0.0007336946950042803,0.0007336946950042803,E0,bcc,7.130458 +21,Tetra,allKp,DMol3,Mo,LDA,7.13040568459176,6.30482060902275e-06,49.0,1.0,0.0006775969050958772,0.0006775969050958772,E0,bcc,7.1304539999999985 +22,Tetra,allKp,DMol3,Mo,LDA,7.13040568459176,6.30482060902275e-06,51.0,1.0,0.0007757680374355822,0.0007757680374355822,E0,bcc,7.130461 +23,Tetra,allKp,DMol3,Mo,LDA,7.13040568459176,6.30482060902275e-06,53.0,1.0,0.00027088792832223623,0.00027088792832223623,E0,bcc,7.130425 +24,Tetra,allKp,DMol3,Mo,LDA,7.13040568459176,6.30482060902275e-06,55.0,1.0,0.0006916213525854341,0.0006916213525854341,E0,bcc,7.130455 +25,Tetra,allKp,DMol3,Mo,LDA,7.13040568459176,6.30482060902275e-06,57.0,1.0,0.0002568634808575917,0.0002568634808575917,E0,bcc,7.1304240000000005 +26,Tetra,allKp,DMol3,Mo,LDA,7.13040568459176,6.30482060902275e-06,59.0,1.0,0.00039710795559123066,0.00039710795559123066,E0,bcc,7.130433999999998 +0,Tetra,allKp,DMol3,Mo,LDA,15.276849112566099,2.80120816142073e-05,7.0,1.0,0.08019250137008546,0.08019250137008546,v0,bcc,15.2891 +1,Tetra,allKp,DMol3,Mo,LDA,15.276849112566099,2.80120816142073e-05,9.0,1.0,0.05728201783902805,0.05728201783902805,v0,bcc,15.2856 +2,Tetra,allKp,DMol3,Mo,LDA,15.276849112566099,2.80120816142073e-05,11.0,1.0,0.05531826210778691,0.05531826210778691,v0,bcc,15.2853 +3,Tetra,allKp,DMol3,Mo,LDA,15.276849112566099,2.80120816142073e-05,13.0,1.0,0.0009876868769759844,0.0009876868769759844,v0,bcc,15.277000000000001 +4,Tetra,allKp,DMol3,Mo,LDA,15.276849112566099,2.80120816142073e-05,15.0,1.0,0.00033310163323281556,0.00033310163323281556,v0,bcc,15.2769 +5,Tetra,allKp,DMol3,Mo,LDA,15.276849112566099,2.80120816142073e-05,17.0,1.0,0.009497295045660437,0.009497295045660437,v0,bcc,15.2783 +6,Tetra,allKp,DMol3,Mo,LDA,15.276849112566099,2.80120816142073e-05,19.0,1.0,0.004903580316724164,-0.004903580316724164,v0,bcc,15.2761 +7,Tetra,allKp,DMol3,Mo,LDA,15.276849112566099,2.80120816142073e-05,21.0,1.0,0.005569783583189795,0.005569783583189795,v0,bcc,15.2777 +8,Tetra,allKp,DMol3,Mo,LDA,15.276849112566099,2.80120816142073e-05,23.0,1.0,0.0009876868769759844,0.0009876868769759844,v0,bcc,15.277000000000001 +9,Tetra,allKp,DMol3,Mo,LDA,15.276849112566099,2.80120816142073e-05,25.0,1.0,0.00228523934173986,-0.00228523934173986,v0,bcc,15.2765 +10,Tetra,allKp,DMol3,Mo,LDA,15.276849112566099,2.80120816142073e-05,27.0,1.0,0.0036060278519602883,0.0036060278519602883,v0,bcc,15.2774 +11,Tetra,allKp,DMol3,Mo,LDA,15.276849112566099,2.80120816142073e-05,29.0,1.0,0.0009760688542535225,-0.0009760688542535225,v0,bcc,15.2767 +12,Tetra,allKp,DMol3,Mo,LDA,15.276849112566099,2.80120816142073e-05,31.0,1.0,0.0009876868769759844,0.0009876868769759844,v0,bcc,15.277000000000001 +13,Tetra,allKp,DMol3,Mo,LDA,15.276849112566099,2.80120816142073e-05,33.0,1.0,0.0009876868769759844,0.0009876868769759844,v0,bcc,15.277000000000001 +14,Tetra,allKp,DMol3,Mo,LDA,15.276849112566099,2.80120816142073e-05,35.0,1.0,0.00033310163323281556,0.00033310163323281556,v0,bcc,15.2769 +15,Tetra,allKp,DMol3,Mo,LDA,15.276849112566099,2.80120816142073e-05,37.0,1.0,0.00033310163323281556,0.00033310163323281556,v0,bcc,15.2769 +16,Tetra,allKp,DMol3,Mo,LDA,15.276849112566099,2.80120816142073e-05,39.0,1.0,0.0003214836105103534,-0.0003214836105103534,v0,bcc,15.2768 +17,Tetra,allKp,DMol3,Mo,LDA,15.276849112566099,2.80120816142073e-05,41.0,1.0,0.0016422721207307812,0.0016422721207307812,v0,bcc,15.2771 +18,Tetra,allKp,DMol3,Mo,LDA,15.276849112566099,2.80120816142073e-05,43.0,1.0,0.0003214836105103534,-0.0003214836105103534,v0,bcc,15.2768 +19,Tetra,allKp,DMol3,Mo,LDA,15.276849112566099,2.80120816142073e-05,45.0,1.0,0.00033310163323281556,0.00033310163323281556,v0,bcc,15.2769 +20,Tetra,allKp,DMol3,Mo,LDA,15.276849112566099,2.80120816142073e-05,47.0,1.0,0.0009876868769759844,0.0009876868769759844,v0,bcc,15.277000000000001 +21,Tetra,allKp,DMol3,Mo,LDA,15.276849112566099,2.80120816142073e-05,49.0,1.0,0.00033310163323281556,0.00033310163323281556,v0,bcc,15.2769 +22,Tetra,allKp,DMol3,Mo,LDA,15.276849112566099,2.80120816142073e-05,51.0,1.0,0.0003214836105103534,-0.0003214836105103534,v0,bcc,15.2768 +23,Tetra,allKp,DMol3,Mo,LDA,15.276849112566099,2.80120816142073e-05,53.0,1.0,0.00033310163323281556,0.00033310163323281556,v0,bcc,15.2769 +24,Tetra,allKp,DMol3,Mo,LDA,15.276849112566099,2.80120816142073e-05,55.0,1.0,0.00033310163323281556,0.00033310163323281556,v0,bcc,15.2769 +25,Tetra,allKp,DMol3,Mo,LDA,15.276849112566099,2.80120816142073e-05,57.0,1.0,0.0003214836105103534,-0.0003214836105103534,v0,bcc,15.2768 +26,Tetra,allKp,DMol3,Mo,LDA,15.276849112566099,2.80120816142073e-05,59.0,1.0,0.00033310163323281556,0.00033310163323281556,v0,bcc,15.2769 +0,Tetra,allKp,DMol3,Mo,LDA,4.07725386558663,0.000409978131127912,7.0,1.0,2.4523156445394583,2.4523156445394583,dB,bcc,4.177241 +1,Tetra,allKp,DMol3,Mo,LDA,4.07725386558663,0.000409978131127912,9.0,1.0,0.3637039758189613,0.3637039758189613,dB,bcc,4.0920830000000015 +2,Tetra,allKp,DMol3,Mo,LDA,4.07725386558663,0.000409978131127912,11.0,1.0,0.05712507707772003,0.05712507707772003,dB,bcc,4.079583 +3,Tetra,allKp,DMol3,Mo,LDA,4.07725386558663,0.000409978131127912,13.0,1.0,0.4706141693879837,0.4706141693879837,dB,bcc,4.096442 +4,Tetra,allKp,DMol3,Mo,LDA,4.07725386558663,0.000409978131127912,15.0,1.0,0.23817831151833946,0.23817831151833946,dB,bcc,4.086965 +5,Tetra,allKp,DMol3,Mo,LDA,4.07725386558663,0.000409978131127912,17.0,1.0,0.38525601064994797,-0.38525601064994797,dB,bcc,4.061546 +6,Tetra,allKp,DMol3,Mo,LDA,4.07725386558663,0.000409978131127912,19.0,1.0,0.26584399134073816,0.26584399134073816,dB,bcc,4.088093 +7,Tetra,allKp,DMol3,Mo,LDA,4.07725386558663,0.000409978131127912,21.0,1.0,0.14919025861920118,-0.14919025861920118,dB,bcc,4.071171 +8,Tetra,allKp,DMol3,Mo,LDA,4.07725386558663,0.000409978131127912,23.0,1.0,0.09021107182985906,0.09021107182985906,dB,bcc,4.080932 +9,Tetra,allKp,DMol3,Mo,LDA,4.07725386558663,0.000409978131127912,25.0,1.0,0.10595696406920976,0.10595696406920976,dB,bcc,4.081574 +10,Tetra,allKp,DMol3,Mo,LDA,4.07725386558663,0.000409978131127912,27.0,1.0,0.11146879091807846,-0.11146879091807846,dB,bcc,4.072709 +11,Tetra,allKp,DMol3,Mo,LDA,4.07725386558663,0.000409978131127912,29.0,1.0,0.03110266015256436,0.03110266015256436,dB,bcc,4.078522 +12,Tetra,allKp,DMol3,Mo,LDA,4.07725386558663,0.000409978131127912,31.0,1.0,0.0432365912142109,-0.0432365912142109,dB,bcc,4.075491 +13,Tetra,allKp,DMol3,Mo,LDA,4.07725386558663,0.000409978131127912,33.0,1.0,0.0004872295737479392,-0.0004872295737479392,dB,bcc,4.077234 +14,Tetra,allKp,DMol3,Mo,LDA,4.07725386558663,0.000409978131127912,35.0,1.0,0.020500700083563226,-0.020500700083563226,dB,bcc,4.076418 +15,Tetra,allKp,DMol3,Mo,LDA,4.07725386558663,0.000409978131127912,37.0,1.0,0.017949963646049918,-0.017949963646049918,dB,bcc,4.076522 +16,Tetra,allKp,DMol3,Mo,LDA,4.07725386558663,0.000409978131127912,39.0,1.0,0.04949739407703927,0.04949739407703927,dB,bcc,4.0792720000000005 +17,Tetra,allKp,DMol3,Mo,LDA,4.07725386558663,0.000409978131127912,41.0,1.0,0.07992795381557159,-0.07992795381557159,dB,bcc,4.073995 +18,Tetra,allKp,DMol3,Mo,LDA,4.07725386558663,0.000409978131127912,43.0,1.0,0.001296597866407234,-0.001296597866407234,dB,bcc,4.0772010000000005 +19,Tetra,allKp,DMol3,Mo,LDA,4.07725386558663,0.000409978131127912,45.0,1.0,0.017662241231743266,0.017662241231743266,dB,bcc,4.077974 +20,Tetra,allKp,DMol3,Mo,LDA,4.07725386558663,0.000409978131127912,47.0,1.0,0.046057117082632416,-0.046057117082632416,dB,bcc,4.075376 +21,Tetra,allKp,DMol3,Mo,LDA,4.07725386558663,0.000409978131127912,49.0,1.0,0.0011739663069371654,-0.0011739663069371654,dB,bcc,4.0772059999999986 +22,Tetra,allKp,DMol3,Mo,LDA,4.07725386558663,0.000409978131127912,51.0,1.0,0.018520662148208016,0.018520662148208016,dB,bcc,4.078009 +23,Tetra,allKp,DMol3,Mo,LDA,4.07725386558663,0.000409978131127912,53.0,1.0,0.03909164450323817,-0.03909164450323817,dB,bcc,4.07566 +24,Tetra,allKp,DMol3,Mo,LDA,4.07725386558663,0.000409978131127912,55.0,1.0,0.01701796379387699,-0.01701796379387699,dB,bcc,4.07656 +25,Tetra,allKp,DMol3,Mo,LDA,4.07725386558663,0.000409978131127912,57.0,1.0,0.01322297877795959,0.01322297877795959,dB,bcc,4.077793 +26,Tetra,allKp,DMol3,Mo,LDA,4.07725386558663,0.000409978131127912,59.0,1.0,0.003626597496861344,-0.003626597496861344,dB,bcc,4.077106 +0,Tetra,allKp,DMol3,Nb,LDA,191.083496536812,0.00153571782796252,7.0,1.0,3.058488341018041,3.058488341018041,B,bcc,196.927763 +1,Tetra,allKp,DMol3,Nb,LDA,191.083496536812,0.00153571782796252,9.0,1.0,1.120564832649228,1.120564832649228,B,bcc,193.224711 +2,Tetra,allKp,DMol3,Nb,LDA,191.083496536812,0.00153571782796252,11.0,1.0,0.8084719846616325,-0.8084719846616325,B,bcc,189.53864 +3,Tetra,allKp,DMol3,Nb,LDA,191.083496536812,0.00153571782796252,13.0,1.0,0.5105085234946272,-0.5105085234946272,B,bcc,190.107999 +4,Tetra,allKp,DMol3,Nb,LDA,191.083496536812,0.00153571782796252,15.0,1.0,0.3334126433515651,-0.3334126433515651,B,bcc,190.4464 +5,Tetra,allKp,DMol3,Nb,LDA,191.083496536812,0.00153571782796252,17.0,1.0,0.0791259002228205,-0.0791259002228205,B,bcc,190.9323 +6,Tetra,allKp,DMol3,Nb,LDA,191.083496536812,0.00153571782796252,19.0,1.0,0.11754261403141393,-0.11754261403141393,B,bcc,190.858892 +7,Tetra,allKp,DMol3,Nb,LDA,191.083496536812,0.00153571782796252,21.0,1.0,0.055557145821608166,-0.055557145821608166,B,bcc,190.977336 +8,Tetra,allKp,DMol3,Nb,LDA,191.083496536812,0.00153571782796252,23.0,1.0,0.07590898190626963,-0.07590898190626963,B,bcc,190.938447 +9,Tetra,allKp,DMol3,Nb,LDA,191.083496536812,0.00153571782796252,25.0,1.0,0.040050312140507666,-0.040050312140507666,B,bcc,191.006967 +10,Tetra,allKp,DMol3,Nb,LDA,191.083496536812,0.00153571782796252,27.0,1.0,0.013692724534664084,-0.013692724534664084,B,bcc,191.057332 +11,Tetra,allKp,DMol3,Nb,LDA,191.083496536812,0.00153571782796252,29.0,1.0,0.02655882780657359,-0.02655882780657359,B,bcc,191.032747 +12,Tetra,allKp,DMol3,Nb,LDA,191.083496536812,0.00153571782796252,31.0,1.0,0.032833048352715916,-0.032833048352715916,B,bcc,191.020758 +13,Tetra,allKp,DMol3,Nb,LDA,191.083496536812,0.00153571782796252,33.0,1.0,0.010789281746272498,-0.010789281746272498,B,bcc,191.06288 +14,Tetra,allKp,DMol3,Nb,LDA,191.083496536812,0.00153571782796252,35.0,1.0,0.014504934918152006,-0.014504934918152006,B,bcc,191.05578 +15,Tetra,allKp,DMol3,Nb,LDA,191.083496536812,0.00153571782796252,37.0,1.0,0.004861506608552961,-0.004861506608552961,B,bcc,191.074207 +16,Tetra,allKp,DMol3,Nb,LDA,191.083496536812,0.00153571782796252,39.0,1.0,0.008149597999944186,-0.008149597999944186,B,bcc,191.067924 +17,Tetra,allKp,DMol3,Nb,LDA,191.083496536812,0.00153571782796252,41.0,1.0,0.01417785277273332,-0.01417785277273332,B,bcc,191.056405 +18,Tetra,allKp,DMol3,Nb,LDA,191.083496536812,0.00153571782796252,43.0,1.0,0.004344455153082911,-0.004344455153082911,B,bcc,191.075195 +19,Tetra,allKp,DMol3,Nb,LDA,191.083496536812,0.00153571782796252,45.0,1.0,0.010904937992895495,-0.010904937992895495,B,bcc,191.062659 +20,Tetra,allKp,DMol3,Nb,LDA,191.083496536812,0.00153571782796252,47.0,1.0,0.006990418876617018,-0.006990418876617018,B,bcc,191.070139 +21,Tetra,allKp,DMol3,Nb,LDA,191.083496536812,0.00153571782796252,49.0,1.0,0.00631950797994711,-0.00631950797994711,B,bcc,191.071421 +22,Tetra,allKp,DMol3,Nb,LDA,191.083496536812,0.00153571782796252,51.0,1.0,0.0063781211003907405,-0.0063781211003907405,B,bcc,191.071309 +23,Tetra,allKp,DMol3,Nb,LDA,191.083496536812,0.00153571782796252,53.0,1.0,0.00631950797994711,-0.00631950797994711,B,bcc,191.071421 +24,Tetra,allKp,DMol3,Nb,LDA,191.083496536812,0.00153571782796252,55.0,1.0,0.0029492535536128376,-0.0029492535536128376,B,bcc,191.077861 +25,Tetra,allKp,DMol3,Nb,LDA,191.083496536812,0.00153571782796252,57.0,1.0,0.004432898165202005,-0.004432898165202005,B,bcc,191.075026 +26,Tetra,allKp,DMol3,Nb,LDA,191.083496536812,0.00153571782796252,59.0,1.0,0.0022605493882328445,-0.0022605493882328445,B,bcc,191.079177 +0,Tetra,allKp,DMol3,Nb,LDA,5.61251404218053,1.64646878179677e-06,7.0,2.0,1.251703633212406,-1.251703633212406,E0,bcc,5.542262 +1,Tetra,allKp,DMol3,Nb,LDA,5.61251404218053,1.64646878179677e-06,9.0,2.0,0.3018084596889306,-0.3018084596889306,E0,bcc,5.595575 +2,Tetra,allKp,DMol3,Nb,LDA,5.61251404218053,1.64646878179677e-06,11.0,2.0,0.12969307739500394,-0.12969307739500394,E0,bcc,5.605235 +3,Tetra,allKp,DMol3,Nb,LDA,5.61251404218053,1.64646878179677e-06,13.0,2.0,0.0925439498501922,-0.0925439498501922,E0,bcc,5.60732 +4,Tetra,allKp,DMol3,Nb,LDA,5.61251404218053,1.64646878179677e-06,15.0,2.0,0.0206510339541056,-0.0206510339541056,E0,bcc,5.6113550000000005 +5,Tetra,allKp,DMol3,Nb,LDA,5.61251404218053,1.64646878179677e-06,17.0,2.0,0.02316327711181516,-0.02316327711181516,E0,bcc,5.611214 +6,Tetra,allKp,DMol3,Nb,LDA,5.61251404218053,1.64646878179677e-06,19.0,2.0,0.0033147744332082184,-0.0033147744332082184,E0,bcc,5.612328 +7,Tetra,allKp,DMol3,Nb,LDA,5.61251404218053,1.64646878179677e-06,21.0,2.0,0.0021388308274671135,-0.0021388308274671135,E0,bcc,5.612394 +8,Tetra,allKp,DMol3,Nb,LDA,5.61251404218053,1.64646878179677e-06,23.0,2.0,0.0012301471321260302,-0.0012301471321260302,E0,bcc,5.612445 +9,Tetra,allKp,DMol3,Nb,LDA,5.61251404218053,1.64646878179677e-06,25.0,2.0,0.00044468163967507023,0.00044468163967507023,E0,bcc,5.612539 +10,Tetra,allKp,DMol3,Nb,LDA,5.61251404218053,1.64646878179677e-06,27.0,2.0,0.0005887233471849681,-0.0005887233471849681,E0,bcc,5.612481 +11,Tetra,allKp,DMol3,Nb,LDA,5.61251404218053,1.64646878179677e-06,29.0,2.0,0.00046249896703718166,0.00046249896703718166,E0,bcc,5.61254 +12,Tetra,allKp,DMol3,Nb,LDA,5.61251404218053,1.64646878179677e-06,31.0,2.0,0.0002665083660856059,0.0002665083660856059,E0,bcc,5.612529 +13,Tetra,allKp,DMol3,Nb,LDA,5.61251404218053,1.64646878179677e-06,33.0,2.0,3.6386199022813624e-05,-3.6386199022813624e-05,E0,bcc,5.6125120000000015 +14,Tetra,allKp,DMol3,Nb,LDA,5.61251404218053,1.64646878179677e-06,35.0,2.0,0.0002130563839992715,0.0002130563839992715,E0,bcc,5.612526 +15,Tetra,allKp,DMol3,Nb,LDA,5.61251404218053,1.64646878179677e-06,37.0,2.0,1.7065783047695712e-05,1.7065783047695712e-05,E0,bcc,5.612515 +16,Tetra,allKp,DMol3,Nb,LDA,5.61251404218053,1.64646878179677e-06,39.0,2.0,0.00012396974720453935,0.00012396974720453935,E0,bcc,5.612521 +17,Tetra,allKp,DMol3,Nb,LDA,5.61251404218053,1.64646878179677e-06,41.0,2.0,0.00010615241984242792,0.00010615241984242792,E0,bcc,5.61252 +18,Tetra,allKp,DMol3,Nb,LDA,5.61251404218053,1.64646878179677e-06,43.0,2.0,8.833509248031647e-05,8.833509248031647e-05,E0,bcc,5.612519 +19,Tetra,allKp,DMol3,Nb,LDA,5.61251404218053,1.64646878179677e-06,45.0,2.0,0.00010615241984242792,0.00010615241984242792,E0,bcc,5.61252 +20,Tetra,allKp,DMol3,Nb,LDA,5.61251404218053,1.64646878179677e-06,47.0,2.0,0.00012396974720453935,0.00012396974720453935,E0,bcc,5.612521 +21,Tetra,allKp,DMol3,Nb,LDA,5.61251404218053,1.64646878179677e-06,49.0,2.0,8.833509248031647e-05,8.833509248031647e-05,E0,bcc,5.612519 +22,Tetra,allKp,DMol3,Nb,LDA,5.61251404218053,1.64646878179677e-06,51.0,2.0,0.00012396974720453935,0.00012396974720453935,E0,bcc,5.612521 +23,Tetra,allKp,DMol3,Nb,LDA,5.61251404218053,1.64646878179677e-06,53.0,2.0,8.833509248031647e-05,8.833509248031647e-05,E0,bcc,5.612519 +24,Tetra,allKp,DMol3,Nb,LDA,5.61251404218053,1.64646878179677e-06,55.0,2.0,7.051776511820504e-05,7.051776511820504e-05,E0,bcc,5.612518 +25,Tetra,allKp,DMol3,Nb,LDA,5.61251404218053,1.64646878179677e-06,57.0,2.0,7.051776511820504e-05,7.051776511820504e-05,E0,bcc,5.612518 +26,Tetra,allKp,DMol3,Nb,LDA,5.61251404218053,1.64646878179677e-06,59.0,2.0,7.051776511820504e-05,7.051776511820504e-05,E0,bcc,5.612518 +0,Tetra,allKp,DMol3,Nb,LDA,17.236071080987198,2.9352240542261402e-05,7.0,1.0,0.9548062328933724,-0.9548062328933724,v0,bcc,17.0715 +1,Tetra,allKp,DMol3,Nb,LDA,17.236071080987198,2.9352240542261402e-05,9.0,1.0,0.31893046117589474,-0.31893046117589474,v0,bcc,17.1811 +2,Tetra,allKp,DMol3,Nb,LDA,17.236071080987198,2.9352240542261402e-05,11.0,1.0,0.007954718803117985,-0.007954718803117985,v0,bcc,17.2347 +3,Tetra,allKp,DMol3,Nb,LDA,17.236071080987198,2.9352240542261402e-05,13.0,1.0,0.1646029472371736,-0.1646029472371736,v0,bcc,17.2077 +4,Tetra,allKp,DMol3,Nb,LDA,17.236071080987198,2.9352240542261402e-05,15.0,1.0,0.00016778193050108684,0.00016778193050108684,v0,bcc,17.2361 +5,Tetra,allKp,DMol3,Nb,LDA,17.236071080987198,2.9352240542261402e-05,17.0,1.0,0.03522311412311751,-0.03522311412311751,v0,bcc,17.23 +6,Tetra,allKp,DMol3,Nb,LDA,17.236071080987198,2.9352240542261402e-05,19.0,1.0,0.00016778193050108684,0.00016778193050108684,v0,bcc,17.2361 +7,Tetra,allKp,DMol3,Nb,LDA,17.236071080987198,2.9352240542261402e-05,21.0,1.0,0.006794361555461063,-0.006794361555461063,v0,bcc,17.2349 +8,Tetra,allKp,DMol3,Nb,LDA,17.236071080987198,2.9352240542261402e-05,23.0,1.0,0.009115076050774908,-0.009115076050774908,v0,bcc,17.2345 +9,Tetra,allKp,DMol3,Nb,LDA,17.236071080987198,2.9352240542261402e-05,25.0,1.0,0.000992575317155836,-0.000992575317155836,v0,bcc,17.2359 +10,Tetra,allKp,DMol3,Nb,LDA,17.236071080987198,2.9352240542261402e-05,27.0,1.0,0.0038934684363187548,-0.0038934684363187548,v0,bcc,17.2354 +11,Tetra,allKp,DMol3,Nb,LDA,17.236071080987198,2.9352240542261402e-05,29.0,1.0,0.00041239669332737456,-0.00041239669332737456,v0,bcc,17.236 +12,Tetra,allKp,DMol3,Nb,LDA,17.236071080987198,2.9352240542261402e-05,31.0,1.0,0.0038934684363187548,-0.0038934684363187548,v0,bcc,17.2354 +13,Tetra,allKp,DMol3,Nb,LDA,17.236071080987198,2.9352240542261402e-05,33.0,1.0,0.000992575317155836,-0.000992575317155836,v0,bcc,17.2359 +14,Tetra,allKp,DMol3,Nb,LDA,17.236071080987198,2.9352240542261402e-05,35.0,1.0,0.0015727539409842975,-0.0015727539409842975,v0,bcc,17.2358 +15,Tetra,allKp,DMol3,Nb,LDA,17.236071080987198,2.9352240542261402e-05,37.0,1.0,0.0015727539409842975,-0.0015727539409842975,v0,bcc,17.2358 +16,Tetra,allKp,DMol3,Nb,LDA,17.236071080987198,2.9352240542261402e-05,39.0,1.0,0.000992575317155836,-0.000992575317155836,v0,bcc,17.2359 +17,Tetra,allKp,DMol3,Nb,LDA,17.236071080987198,2.9352240542261402e-05,41.0,1.0,0.000992575317155836,-0.000992575317155836,v0,bcc,17.2359 +18,Tetra,allKp,DMol3,Nb,LDA,17.236071080987198,2.9352240542261402e-05,43.0,1.0,0.00041239669332737456,-0.00041239669332737456,v0,bcc,17.236 +19,Tetra,allKp,DMol3,Nb,LDA,17.236071080987198,2.9352240542261402e-05,45.0,1.0,0.000992575317155836,-0.000992575317155836,v0,bcc,17.2359 +20,Tetra,allKp,DMol3,Nb,LDA,17.236071080987198,2.9352240542261402e-05,47.0,1.0,0.000992575317155836,-0.000992575317155836,v0,bcc,17.2359 +21,Tetra,allKp,DMol3,Nb,LDA,17.236071080987198,2.9352240542261402e-05,49.0,1.0,0.000992575317155836,-0.000992575317155836,v0,bcc,17.2359 +22,Tetra,allKp,DMol3,Nb,LDA,17.236071080987198,2.9352240542261402e-05,51.0,1.0,0.00041239669332737456,-0.00041239669332737456,v0,bcc,17.236 +23,Tetra,allKp,DMol3,Nb,LDA,17.236071080987198,2.9352240542261402e-05,53.0,1.0,0.000992575317155836,-0.000992575317155836,v0,bcc,17.2359 +24,Tetra,allKp,DMol3,Nb,LDA,17.236071080987198,2.9352240542261402e-05,55.0,1.0,0.00016778193050108684,0.00016778193050108684,v0,bcc,17.2361 +25,Tetra,allKp,DMol3,Nb,LDA,17.236071080987198,2.9352240542261402e-05,57.0,1.0,0.00041239669332737456,-0.00041239669332737456,v0,bcc,17.236 +26,Tetra,allKp,DMol3,Nb,LDA,17.236071080987198,2.9352240542261402e-05,59.0,1.0,0.00041239669332737456,-0.00041239669332737456,v0,bcc,17.236 +0,Tetra,allKp,DMol3,Nb,LDA,3.198464936258,0.000385663076453112,7.0,1.0,20.408542121011575,20.408542121011575,dB,bcc,3.851225 +1,Tetra,allKp,DMol3,Nb,LDA,3.198464936258,0.000385663076453112,9.0,1.0,6.367181376084102,6.367181376084102,dB,bcc,3.402117 +2,Tetra,allKp,DMol3,Nb,LDA,3.198464936258,0.000385663076453112,11.0,1.0,6.693740294945357,-6.693740294945357,dB,bcc,2.984368 +3,Tetra,allKp,DMol3,Nb,LDA,3.198464936258,0.000385663076453112,13.0,1.0,1.2807413730764623,1.2807413730764623,dB,bcc,3.239429 +4,Tetra,allKp,DMol3,Nb,LDA,3.198464936258,0.000385663076453112,15.0,1.0,2.2114963792835547,-2.2114963792835547,dB,bcc,3.1277310000000003 +5,Tetra,allKp,DMol3,Nb,LDA,3.198464936258,0.000385663076453112,17.0,1.0,0.6382729423285266,-0.6382729423285266,dB,bcc,3.17805 +6,Tetra,allKp,DMol3,Nb,LDA,3.198464936258,0.000385663076453112,19.0,1.0,0.8606608734690719,-0.8606608734690719,dB,bcc,3.170937 +7,Tetra,allKp,DMol3,Nb,LDA,3.198464936258,0.000385663076453112,21.0,1.0,0.4646584081483716,-0.4646584081483716,dB,bcc,3.183603 +8,Tetra,allKp,DMol3,Nb,LDA,3.198464936258,0.000385663076453112,23.0,1.0,0.09276524211240346,0.09276524211240346,dB,bcc,3.201432 +9,Tetra,allKp,DMol3,Nb,LDA,3.198464936258,0.000385663076453112,25.0,1.0,0.3102093177737911,-0.3102093177737911,dB,bcc,3.188543 +10,Tetra,allKp,DMol3,Nb,LDA,3.198464936258,0.000385663076453112,27.0,1.0,0.07781658725675948,-0.07781658725675948,dB,bcc,3.195976 +11,Tetra,allKp,DMol3,Nb,LDA,3.198464936258,0.000385663076453112,29.0,1.0,0.17964668591060146,-0.17964668591060146,dB,bcc,3.192719 +12,Tetra,allKp,DMol3,Nb,LDA,3.198464936258,0.000385663076453112,31.0,1.0,0.04458588011499209,0.04458588011499209,dB,bcc,3.199891 +13,Tetra,allKp,DMol3,Nb,LDA,3.198464936258,0.000385663076453112,33.0,1.0,0.0760970123639209,-0.0760970123639209,dB,bcc,3.196031 +14,Tetra,allKp,DMol3,Nb,LDA,3.198464936258,0.000385663076453112,35.0,1.0,0.09763859602143847,-0.09763859602143847,dB,bcc,3.195342 +15,Tetra,allKp,DMol3,Nb,LDA,3.198464936258,0.000385663076453112,37.0,1.0,0.03045011520869049,-0.03045011520869049,dB,bcc,3.197491 +16,Tetra,allKp,DMol3,Nb,LDA,3.198464936258,0.000385663076453112,39.0,1.0,0.013223101282304259,-0.013223101282304259,dB,bcc,3.198042 +17,Tetra,allKp,DMol3,Nb,LDA,3.198464936258,0.000385663076453112,41.0,1.0,0.026792110436649773,-0.026792110436649773,dB,bcc,3.197608 +18,Tetra,allKp,DMol3,Nb,LDA,3.198464936258,0.000385663076453112,43.0,1.0,0.06177764325631702,-0.06177764325631702,dB,bcc,3.196489 +19,Tetra,allKp,DMol3,Nb,LDA,3.198464936258,0.000385663076453112,45.0,1.0,0.018381825960792245,-0.018381825960792245,dB,bcc,3.197877 +20,Tetra,allKp,DMol3,Nb,LDA,3.198464936258,0.000385663076453112,47.0,1.0,0.028793070311963712,-0.028793070311963712,dB,bcc,3.197544 +21,Tetra,allKp,DMol3,Nb,LDA,3.198464936258,0.000385663076453112,49.0,1.0,0.0161347318881059,0.0161347318881059,dB,bcc,3.1989810000000003 +22,Tetra,allKp,DMol3,Nb,LDA,3.198464936258,0.000385663076453112,51.0,1.0,0.03557757488913646,-0.03557757488913646,dB,bcc,3.197327 +23,Tetra,allKp,DMol3,Nb,LDA,3.198464936258,0.000385663076453112,53.0,1.0,0.0161347318881059,0.0161347318881059,dB,bcc,3.1989810000000003 +24,Tetra,allKp,DMol3,Nb,LDA,3.198464936258,0.000385663076453112,55.0,1.0,0.05327356378630568,-0.05327356378630568,dB,bcc,3.196761 +25,Tetra,allKp,DMol3,Nb,LDA,3.198464936258,0.000385663076453112,57.0,1.0,0.008474807365478959,0.008474807365478959,dB,bcc,3.198736 +26,Tetra,allKp,DMol3,Nb,LDA,3.198464936258,0.000385663076453112,59.0,1.0,0.015818096120569263,-0.015818096120569263,dB,bcc,3.197959 +0,Tetra,allKp,DMol3,Ni,LDA,246.621329860284,0.009525198014742909,7.0,1.0,3.999024685282209,-3.999024685282209,B,fcc,236.758882 +1,Tetra,allKp,DMol3,Ni,LDA,246.621329860284,0.009525198014742909,9.0,1.0,0.2928709127167557,0.2928709127167557,B,fcc,247.343612 +2,Tetra,allKp,DMol3,Ni,LDA,246.621329860284,0.009525198014742909,11.0,1.0,0.20019969075493407,0.20019969075493407,B,fcc,247.115065 +3,Tetra,allKp,DMol3,Ni,LDA,246.621329860284,0.009525198014742909,13.0,1.0,0.16935483234667958,0.16935483234667958,B,fcc,247.03899500000003 +4,Tetra,allKp,DMol3,Ni,LDA,246.621329860284,0.009525198014742909,15.0,1.0,0.23684818342635325,0.23684818342635325,B,fcc,247.205448 +5,Tetra,allKp,DMol3,Ni,LDA,246.621329860284,0.009525198014742909,17.0,1.0,0.20864178293398836,0.20864178293398836,B,fcc,247.135885 +6,Tetra,allKp,DMol3,Ni,LDA,246.621329860284,0.009525198014742909,19.0,1.0,0.19816366271353988,-0.19816366271353988,B,fcc,246.132616 +7,Tetra,allKp,DMol3,Ni,LDA,246.621329860284,0.009525198014742909,21.0,1.0,0.12601175269796688,-0.12601175269796688,B,fcc,246.310558 +8,Tetra,allKp,DMol3,Ni,LDA,246.621329860284,0.009525198014742909,23.0,1.0,0.002957221794296372,0.002957221794296372,B,fcc,246.628623 +9,Tetra,allKp,DMol3,Ni,LDA,246.621329860284,0.009525198014742909,25.0,1.0,0.06973327887470482,0.06973327887470482,B,fcc,246.793307 +10,Tetra,allKp,DMol3,Ni,LDA,246.621329860284,0.009525198014742909,27.0,1.0,0.09630883908158344,0.09630883908158344,B,fcc,246.858848 +11,Tetra,allKp,DMol3,Ni,LDA,246.621329860284,0.009525198014742909,29.0,1.0,0.034828349909836666,0.034828349909836666,B,fcc,246.707224 +12,Tetra,allKp,DMol3,Ni,LDA,246.621329860284,0.009525198014742909,31.0,1.0,0.03999080709679969,-0.03999080709679969,B,fcc,246.522704 +13,Tetra,allKp,DMol3,Ni,LDA,246.621329860284,0.009525198014742909,33.0,1.0,0.042010908116774916,-0.042010908116774916,B,fcc,246.517722 +14,Tetra,allKp,DMol3,Ni,LDA,246.621329860284,0.009525198014742909,35.0,1.0,0.027941565444894588,-0.027941565444894588,B,fcc,246.55242 +15,Tetra,allKp,DMol3,Ni,LDA,246.621329860284,0.009525198014742909,37.0,1.0,0.04232243000844285,0.04232243000844285,B,fcc,246.725706 +16,Tetra,allKp,DMol3,Ni,LDA,246.621329860284,0.009525198014742909,39.0,1.0,0.031993639706956706,0.031993639706956706,B,fcc,246.700233 +17,Tetra,allKp,DMol3,Ni,LDA,246.621329860284,0.009525198014742909,41.0,1.0,0.018309097490304252,0.018309097490304252,B,fcc,246.666484 +18,Tetra,allKp,DMol3,Ni,LDA,246.621329860284,0.009525198014742909,43.0,1.0,0.021406850864808383,-0.021406850864808383,B,fcc,246.568536 +19,Tetra,allKp,DMol3,Ni,LDA,246.621329860284,0.009525198014742909,45.0,1.0,0.0153708766007609,-0.0153708766007609,B,fcc,246.583422 +20,Tetra,allKp,DMol3,Ni,LDA,246.621329860284,0.009525198014742909,47.0,1.0,0.0005363932976743264,-0.0005363932976743264,B,fcc,246.620007 +21,Tetra,allKp,DMol3,Ni,LDA,246.621329860284,0.009525198014742909,49.0,1.0,0.014930638698959631,0.014930638698959631,B,fcc,246.658152 +22,Tetra,allKp,DMol3,Ni,LDA,246.621329860284,0.009525198014742909,51.0,1.0,0.009125382516083505,0.009125382516083505,B,fcc,246.643835 +23,Tetra,allKp,DMol3,Ni,LDA,246.621329860284,0.009525198014742909,53.0,1.0,0.003956616521976016,-0.003956616521976016,B,fcc,246.611572 +24,Tetra,allKp,DMol3,Ni,LDA,246.621329860284,0.009525198014742909,55.0,1.0,0.0016315945933220268,-0.0016315945933220268,B,fcc,246.617306 +25,Tetra,allKp,DMol3,Ni,LDA,246.621329860284,0.009525198014742909,57.0,1.0,0.0014155870937774347,0.0014155870937774347,B,fcc,246.624821 +26,Tetra,allKp,DMol3,Ni,LDA,246.621329860284,0.009525198014742909,59.0,1.0,0.0014155870937774347,0.0014155870937774347,B,fcc,246.624821 +0,Tetra,allKp,DMol3,Ni,LDA,16.7038717095685,3.33421306620103e-06,7.0,1.0,0.009053532365391465,0.009053532365391465,E0,fcc,16.705384 +1,Tetra,allKp,DMol3,Ni,LDA,16.7038717095685,3.33421306620103e-06,9.0,1.0,0.028350969468876788,-0.028350969468876788,E0,fcc,16.699136 +2,Tetra,allKp,DMol3,Ni,LDA,16.7038717095685,3.33421306620103e-06,11.0,1.0,0.013369896933646786,0.013369896933646786,E0,fcc,16.706104999999994 +3,Tetra,allKp,DMol3,Ni,LDA,16.7038717095685,3.33421306620103e-06,13.0,1.0,0.006970183031478899,0.006970183031478899,E0,fcc,16.705036 +4,Tetra,allKp,DMol3,Ni,LDA,16.7038717095685,3.33421306620103e-06,15.0,1.0,0.0027581004961645932,-0.0027581004961645932,E0,fcc,16.703411 +5,Tetra,allKp,DMol3,Ni,LDA,16.7038717095685,3.33421306620103e-06,17.0,1.0,0.0016924792851262937,-0.0016924792851262937,E0,fcc,16.703589 +6,Tetra,allKp,DMol3,Ni,LDA,16.7038717095685,3.33421306620103e-06,19.0,1.0,0.0037972659424566494,0.0037972659424566494,E0,fcc,16.704506 +7,Tetra,allKp,DMol3,Ni,LDA,16.7038717095685,3.33421306620103e-06,21.0,1.0,0.001103279734819526,0.001103279734819526,E0,fcc,16.704056 +8,Tetra,allKp,DMol3,Ni,LDA,16.7038717095685,3.33421306620103e-06,23.0,1.0,0.0005550184418951131,-0.0005550184418951131,E0,fcc,16.703779 +9,Tetra,allKp,DMol3,Ni,LDA,16.7038717095685,3.33421306620103e-06,25.0,1.0,3.418110841165461e-05,-3.418110841165461e-05,E0,fcc,16.703866 +10,Tetra,allKp,DMol3,Ni,LDA,16.7038717095685,3.33421306620103e-06,27.0,1.0,1.6221200363434495e-05,-1.6221200363434495e-05,E0,fcc,16.703869 +11,Tetra,allKp,DMol3,Ni,LDA,16.7038717095685,3.33421306620103e-06,29.0,1.0,7.010092452936364e-05,-7.010092452936364e-05,E0,fcc,16.70386 +12,Tetra,allKp,DMol3,Ni,LDA,16.7038717095685,3.33421306620103e-06,31.0,1.0,0.00037889677676121436,0.00037889677676121436,E0,fcc,16.703935 +13,Tetra,allKp,DMol3,Ni,LDA,16.7038717095685,3.33421306620103e-06,33.0,1.0,0.0004986294970968612,0.0004986294970968612,E0,fcc,16.703955 +14,Tetra,allKp,DMol3,Ni,LDA,16.7038717095685,3.33421306620103e-06,35.0,1.0,3.765852378122584e-05,3.765852378122584e-05,E0,fcc,16.703878 +15,Tetra,allKp,DMol3,Ni,LDA,16.7038717095685,3.33421306620103e-06,37.0,1.0,0.00015990046477046418,-0.00015990046477046418,E0,fcc,16.703845 +16,Tetra,allKp,DMol3,Ni,LDA,16.7038717095685,3.33421306620103e-06,39.0,1.0,7.956497590082903e-05,7.956497590082903e-05,E0,fcc,16.703885 +17,Tetra,allKp,DMol3,Ni,LDA,16.7038717095685,3.33421306620103e-06,41.0,1.0,9.752488394904915e-05,9.752488394904915e-05,E0,fcc,16.703888 +18,Tetra,allKp,DMol3,Ni,LDA,16.7038717095685,3.33421306620103e-06,43.0,1.0,4.963179580628298e-05,4.963179580628298e-05,E0,fcc,16.703879999999998 +19,Tetra,allKp,DMol3,Ni,LDA,16.7038717095685,3.33421306620103e-06,45.0,1.0,8.55516119027232e-05,8.55516119027232e-05,E0,fcc,16.703885999999994 +20,Tetra,allKp,DMol3,Ni,LDA,16.7038717095685,3.33421306620103e-06,47.0,1.0,0.00011548479199726926,0.00011548479199726926,E0,fcc,16.703891 +21,Tetra,allKp,DMol3,Ni,LDA,16.7038717095685,3.33421306620103e-06,49.0,1.0,4.247928338377356e-06,-4.247928338377356e-06,E0,fcc,16.703871 +22,Tetra,allKp,DMol3,Ni,LDA,16.7038717095685,3.33421306620103e-06,51.0,1.0,1.0234564340271524e-05,-1.0234564340271524e-05,E0,fcc,16.703870000000002 +23,Tetra,allKp,DMol3,Ni,LDA,16.7038717095685,3.33421306620103e-06,53.0,1.0,4.364515980438882e-05,4.364515980438882e-05,E0,fcc,16.703879 +24,Tetra,allKp,DMol3,Ni,LDA,16.7038717095685,3.33421306620103e-06,55.0,1.0,6.759170385450311e-05,6.759170385450311e-05,E0,fcc,16.703882999999998 +25,Tetra,allKp,DMol3,Ni,LDA,16.7038717095685,3.33421306620103e-06,57.0,1.0,1.3711979709842756e-05,1.3711979709842756e-05,E0,fcc,16.703874 +26,Tetra,allKp,DMol3,Ni,LDA,16.7038717095685,3.33421306620103e-06,59.0,1.0,1.3711979709842756e-05,1.3711979709842756e-05,E0,fcc,16.703874 +0,Tetra,allKp,DMol3,Ni,LDA,10.1313153136424,4.2833630546728994e-05,7.0,1.0,0.023537776525307096,0.023537776525307096,v0,fcc,10.1337 +1,Tetra,allKp,DMol3,Ni,LDA,10.1313153136424,4.2833630546728994e-05,9.0,1.0,0.20841631109798914,-0.20841631109798914,v0,fcc,10.1102 +2,Tetra,allKp,DMol3,Ni,LDA,10.1313153136424,4.2833630546728994e-05,11.0,1.0,0.05739939447515403,-0.05739939447515403,v0,fcc,10.1255 +3,Tetra,allKp,DMol3,Ni,LDA,10.1313153136424,4.2833630546728994e-05,13.0,1.0,0.015943770304188268,-0.015943770304188268,v0,fcc,10.1297 +4,Tetra,allKp,DMol3,Ni,LDA,10.1313153136424,4.2833630546728994e-05,15.0,1.0,0.014956731633453076,-0.014956731633453076,v0,fcc,10.1298 +5,Tetra,allKp,DMol3,Ni,LDA,10.1313153136424,4.2833630546728994e-05,17.0,1.0,0.03439520190342928,0.03439520190342928,v0,fcc,10.1348 +6,Tetra,allKp,DMol3,Ni,LDA,10.1313153136424,4.2833630546728994e-05,19.0,1.0,0.0274859312082654,0.0274859312082654,v0,fcc,10.1341 +7,Tetra,allKp,DMol3,Ni,LDA,10.1313153136424,4.2833630546728994e-05,21.0,1.0,0.003797003110568179,0.003797003110568179,v0,fcc,10.1317 +8,Tetra,allKp,DMol3,Ni,LDA,10.1313153136424,4.2833630546728994e-05,23.0,1.0,0.013969692962717887,-0.013969692962717887,v0,fcc,10.1299 +9,Tetra,allKp,DMol3,Ni,LDA,10.1313153136424,4.2833630546728994e-05,25.0,1.0,0.008047460938289197,-0.008047460938289197,v0,fcc,10.1305 +10,Tetra,allKp,DMol3,Ni,LDA,10.1313153136424,4.2833630546728994e-05,27.0,1.0,0.002125228913860509,-0.002125228913860509,v0,fcc,10.1311 +11,Tetra,allKp,DMol3,Ni,LDA,10.1313153136424,4.2833630546728994e-05,29.0,1.0,0.00971923513499687,0.00971923513499687,v0,fcc,10.1323 +12,Tetra,allKp,DMol3,Ni,LDA,10.1313153136424,4.2833630546728994e-05,31.0,1.0,0.003797003110568179,0.003797003110568179,v0,fcc,10.1317 +13,Tetra,allKp,DMol3,Ni,LDA,10.1313153136424,4.2833630546728994e-05,33.0,1.0,0.0008358870983450683,0.0008358870983450683,v0,fcc,10.1314 +14,Tetra,allKp,DMol3,Ni,LDA,10.1313153136424,4.2833630546728994e-05,35.0,1.0,0.003112267584595702,-0.003112267584595702,v0,fcc,10.131 +15,Tetra,allKp,DMol3,Ni,LDA,10.1313153136424,4.2833630546728994e-05,37.0,1.0,0.002125228913860509,-0.002125228913860509,v0,fcc,10.1311 +16,Tetra,allKp,DMol3,Ni,LDA,10.1313153136424,4.2833630546728994e-05,39.0,1.0,0.0018229257690977945,0.0018229257690977945,v0,fcc,10.1315 +17,Tetra,allKp,DMol3,Ni,LDA,10.1313153136424,4.2833630546728994e-05,41.0,1.0,0.002809964439832987,0.002809964439832987,v0,fcc,10.1316 +18,Tetra,allKp,DMol3,Ni,LDA,10.1313153136424,4.2833630546728994e-05,43.0,1.0,0.0018229257690977945,0.0018229257690977945,v0,fcc,10.1315 +19,Tetra,allKp,DMol3,Ni,LDA,10.1313153136424,4.2833630546728994e-05,45.0,1.0,0.0011381902431253164,-0.0011381902431253164,v0,fcc,10.1312 +20,Tetra,allKp,DMol3,Ni,LDA,10.1313153136424,4.2833630546728994e-05,47.0,1.0,0.0011381902431253164,-0.0011381902431253164,v0,fcc,10.1312 +21,Tetra,allKp,DMol3,Ni,LDA,10.1313153136424,4.2833630546728994e-05,49.0,1.0,0.00015115157239012407,-0.00015115157239012407,v0,fcc,10.1313 +22,Tetra,allKp,DMol3,Ni,LDA,10.1313153136424,4.2833630546728994e-05,51.0,1.0,0.0018229257690977945,0.0018229257690977945,v0,fcc,10.1315 +23,Tetra,allKp,DMol3,Ni,LDA,10.1313153136424,4.2833630546728994e-05,53.0,1.0,0.0008358870983450683,0.0008358870983450683,v0,fcc,10.1314 +24,Tetra,allKp,DMol3,Ni,LDA,10.1313153136424,4.2833630546728994e-05,55.0,1.0,0.0008358870983450683,0.0008358870983450683,v0,fcc,10.1314 +25,Tetra,allKp,DMol3,Ni,LDA,10.1313153136424,4.2833630546728994e-05,57.0,1.0,0.00015115157239012407,-0.00015115157239012407,v0,fcc,10.1313 +26,Tetra,allKp,DMol3,Ni,LDA,10.1313153136424,4.2833630546728994e-05,59.0,1.0,0.00015115157239012407,-0.00015115157239012407,v0,fcc,10.1313 +0,Tetra,allKp,DMol3,Ni,LDA,4.73270608404901,0.0015237623132246,7.0,1.0,7.04928449022897,7.04928449022897,dB,fcc,5.066328 +1,Tetra,allKp,DMol3,Ni,LDA,4.73270608404901,0.0015237623132246,9.0,1.0,1.4594169746518149,1.4594169746518149,dB,fcc,4.801776 +2,Tetra,allKp,DMol3,Ni,LDA,4.73270608404901,0.0015237623132246,11.0,1.0,0.4139051866544473,0.4139051866544473,dB,fcc,4.752294999999998 +3,Tetra,allKp,DMol3,Ni,LDA,4.73270608404901,0.0015237623132246,13.0,1.0,0.09956071362367072,0.09956071362367072,dB,fcc,4.737418 +4,Tetra,allKp,DMol3,Ni,LDA,4.73270608404901,0.0015237623132246,15.0,1.0,0.08538277846177326,0.08538277846177326,dB,fcc,4.736747 +5,Tetra,allKp,DMol3,Ni,LDA,4.73270608404901,0.0015237623132246,17.0,1.0,1.1913497911700437,-1.1913497911700437,dB,fcc,4.676323 +6,Tetra,allKp,DMol3,Ni,LDA,4.73270608404901,0.0015237623132246,19.0,1.0,0.5896221644327463,-0.5896221644327463,dB,fcc,4.704801 +7,Tetra,allKp,DMol3,Ni,LDA,4.73270608404901,0.0015237623132246,21.0,1.0,0.1739790260532278,0.1739790260532278,dB,fcc,4.74094 +8,Tetra,allKp,DMol3,Ni,LDA,4.73270608404901,0.0015237623132246,23.0,1.0,0.4889362563413849,0.4889362563413849,dB,fcc,4.755846 +9,Tetra,allKp,DMol3,Ni,LDA,4.73270608404901,0.0015237623132246,25.0,1.0,0.1412704662460196,0.1412704662460196,dB,fcc,4.739392 +10,Tetra,allKp,DMol3,Ni,LDA,4.73270608404901,0.0015237623132246,27.0,1.0,0.18773437000316195,0.18773437000316195,dB,fcc,4.7415910000000006 +11,Tetra,allKp,DMol3,Ni,LDA,4.73270608404901,0.0015237623132246,29.0,1.0,0.5032022615829703,-0.5032022615829703,dB,fcc,4.708891 +12,Tetra,allKp,DMol3,Ni,LDA,4.73270608404901,0.0015237623132246,31.0,1.0,0.21571346007347764,-0.21571346007347764,dB,fcc,4.722497 +13,Tetra,allKp,DMol3,Ni,LDA,4.73270608404901,0.0015237623132246,33.0,1.0,0.0022415093421431454,-0.0022415093421431454,dB,fcc,4.7326 +14,Tetra,allKp,DMol3,Ni,LDA,4.73270608404901,0.0015237623132246,35.0,1.0,0.2135758226156852,0.2135758226156852,dB,fcc,4.742814 +15,Tetra,allKp,DMol3,Ni,LDA,4.73270608404901,0.0015237623132246,37.0,1.0,0.1382911982015809,0.1382911982015809,dB,fcc,4.739251 +16,Tetra,allKp,DMol3,Ni,LDA,4.73270608404901,0.0015237623132246,39.0,1.0,0.16753806190784276,-0.16753806190784276,dB,fcc,4.724777 +17,Tetra,allKp,DMol3,Ni,LDA,4.73270608404901,0.0015237623132246,41.0,1.0,0.2244188390402479,-0.2244188390402479,dB,fcc,4.722085 +18,Tetra,allKp,DMol3,Ni,LDA,4.73270608404901,0.0015237623132246,43.0,1.0,0.12031349396914405,-0.12031349396914405,dB,fcc,4.727012 +19,Tetra,allKp,DMol3,Ni,LDA,4.73270608404901,0.0015237623132246,45.0,1.0,0.05787209056190496,0.05787209056190496,dB,fcc,4.735445 +20,Tetra,allKp,DMol3,Ni,LDA,4.73270608404901,0.0015237623132246,47.0,1.0,0.06970464449734612,0.06970464449734612,dB,fcc,4.7360050000000005 +21,Tetra,allKp,DMol3,Ni,LDA,4.73270608404901,0.0015237623132246,49.0,1.0,0.04498305859653682,0.04498305859653682,dB,fcc,4.734835 +22,Tetra,allKp,DMol3,Ni,LDA,4.73270608404901,0.0015237623132246,51.0,1.0,0.12003880968135662,-0.12003880968135662,dB,fcc,4.727025 +23,Tetra,allKp,DMol3,Ni,LDA,4.73270608404901,0.0015237623132246,53.0,1.0,0.06115072429205085,-0.06115072429205085,dB,fcc,4.729812 +24,Tetra,allKp,DMol3,Ni,LDA,4.73270608404901,0.0015237623132246,55.0,1.0,0.09567642631076116,-0.09567642631076116,dB,fcc,4.728178 +25,Tetra,allKp,DMol3,Ni,LDA,4.73270608404901,0.0015237623132246,57.0,1.0,0.017324463772511383,0.017324463772511383,dB,fcc,4.733526 +26,Tetra,allKp,DMol3,Ni,LDA,4.73270608404901,0.0015237623132246,59.0,1.0,0.017324463772511383,0.017324463772511383,dB,fcc,4.733526 +0,Tetra,allKp,DMol3,Pd,LDA,213.108143258516,0.00673816415989189,7.0,1.0,0.8826341545448488,-0.8826341545448488,B,fcc,211.227178 +1,Tetra,allKp,DMol3,Pd,LDA,213.108143258516,0.00673816415989189,9.0,1.0,0.3568367904146735,-0.3568367904146735,B,fcc,212.347695 +2,Tetra,allKp,DMol3,Pd,LDA,213.108143258516,0.00673816415989189,11.0,1.0,0.24791415777814446,-0.24791415777814446,B,fcc,212.579818 +3,Tetra,allKp,DMol3,Pd,LDA,213.108143258516,0.00673816415989189,13.0,1.0,0.05299222252010037,0.05299222252010037,B,fcc,213.221074 +4,Tetra,allKp,DMol3,Pd,LDA,213.108143258516,0.00673816415989189,15.0,1.0,0.05572839201170854,0.05572839201170854,B,fcc,213.226905 +5,Tetra,allKp,DMol3,Pd,LDA,213.108143258516,0.00673816415989189,17.0,1.0,0.03953848979940786,0.03953848979940786,B,fcc,213.192403 +6,Tetra,allKp,DMol3,Pd,LDA,213.108143258516,0.00673816415989189,19.0,1.0,0.08448492664945709,-0.08448492664945709,B,fcc,212.92809900000003 +7,Tetra,allKp,DMol3,Pd,LDA,213.108143258516,0.00673816415989189,21.0,1.0,0.016076466151015836,-0.016076466151015836,B,fcc,213.073883 +8,Tetra,allKp,DMol3,Pd,LDA,213.108143258516,0.00673816415989189,23.0,1.0,0.051308570293031965,0.051308570293031965,B,fcc,213.217486 +9,Tetra,allKp,DMol3,Pd,LDA,213.108143258516,0.00673816415989189,25.0,1.0,0.00656978249160519,0.00656978249160519,B,fcc,213.122144 +10,Tetra,allKp,DMol3,Pd,LDA,213.108143258516,0.00673816415989189,27.0,1.0,0.0013358201335951824,0.0013358201335951824,B,fcc,213.11099 +11,Tetra,allKp,DMol3,Pd,LDA,213.108143258516,0.00673816415989189,29.0,1.0,0.0038408942947169705,-0.0038408942947169705,B,fcc,213.099958 +12,Tetra,allKp,DMol3,Pd,LDA,213.108143258516,0.00673816415989189,31.0,1.0,0.01900831094327236,-0.01900831094327236,B,fcc,213.067635 +13,Tetra,allKp,DMol3,Pd,LDA,213.108143258516,0.00673816415989189,33.0,1.0,0.0426568676006632,-0.0426568676006632,B,fcc,213.017238 +14,Tetra,allKp,DMol3,Pd,LDA,213.108143258516,0.00673816415989189,35.0,1.0,0.0014252193602559426,-0.0014252193602559426,B,fcc,213.105106 +15,Tetra,allKp,DMol3,Pd,LDA,213.108143258516,0.00673816415989189,37.0,1.0,0.014286521865606448,0.014286521865606448,B,fcc,213.138589 +16,Tetra,allKp,DMol3,Pd,LDA,213.108143258516,0.00673816415989189,39.0,1.0,0.0026032517571506226,0.0026032517571506226,B,fcc,213.113691 +17,Tetra,allKp,DMol3,Pd,LDA,213.108143258516,0.00673816415989189,41.0,1.0,0.020116668401551085,-0.020116668401551085,B,fcc,213.065273 +18,Tetra,allKp,DMol3,Pd,LDA,213.108143258516,0.00673816415989189,43.0,1.0,0.004914058353609647,-0.004914058353609647,B,fcc,213.097671 +19,Tetra,allKp,DMol3,Pd,LDA,213.108143258516,0.00673816415989189,45.0,1.0,0.005657812194157634,-0.005657812194157634,B,fcc,213.096086 +20,Tetra,allKp,DMol3,Pd,LDA,213.108143258516,0.00673816415989189,47.0,1.0,0.01724066380299351,-0.01724066380299351,B,fcc,213.071402 +21,Tetra,allKp,DMol3,Pd,LDA,213.108143258516,0.00673816415989189,49.0,1.0,0.006848287584337157,-0.006848287584337157,B,fcc,213.093549 +22,Tetra,allKp,DMol3,Pd,LDA,213.108143258516,0.00673816415989189,51.0,1.0,0.004850936865164076,0.004850936865164076,B,fcc,213.118481 +23,Tetra,allKp,DMol3,Pd,LDA,213.108143258516,0.00673816415989189,53.0,1.0,0.002350797772141842,0.002350797772141842,B,fcc,213.113153 +24,Tetra,allKp,DMol3,Pd,LDA,213.108143258516,0.00673816415989189,55.0,1.0,0.012123543530986276,-0.012123543530986276,B,fcc,213.082307 +25,Tetra,allKp,DMol3,Pd,LDA,213.108143258516,0.00673816415989189,57.0,1.0,0.002671292329302328,0.002671292329302328,B,fcc,213.113836 +26,Tetra,allKp,DMol3,Pd,LDA,213.108143258516,0.00673816415989189,59.0,1.0,0.0024749211528779123,-0.0024749211528779123,B,fcc,213.102869 +0,Tetra,allKp,DMol3,Pd,LDA,14.392479485092098,1.25700865706927e-05,7.0,1.0,0.028574054332776905,0.028574054332776905,E0,fcc,14.396592000000002 +1,Tetra,allKp,DMol3,Pd,LDA,14.392479485092098,1.25700865706927e-05,9.0,1.0,0.04673611033502513,-0.04673611033502513,E0,fcc,14.385753 +2,Tetra,allKp,DMol3,Pd,LDA,14.392479485092098,1.25700865706927e-05,11.0,1.0,0.04128208008950419,0.04128208008950419,E0,fcc,14.398421 +3,Tetra,allKp,DMol3,Pd,LDA,14.392479485092098,1.25700865706927e-05,13.0,1.0,0.0027480665045374443,0.0027480665045374443,E0,fcc,14.392875 +4,Tetra,allKp,DMol3,Pd,LDA,14.392479485092098,1.25700865706927e-05,15.0,1.0,0.006298324712122988,-0.006298324712122988,E0,fcc,14.391573 +5,Tetra,allKp,DMol3,Pd,LDA,14.392479485092098,1.25700865706927e-05,17.0,1.0,0.0004897355745544604,-0.0004897355745544604,E0,fcc,14.392409 +6,Tetra,allKp,DMol3,Pd,LDA,14.392479485092098,1.25700865706927e-05,19.0,1.0,0.009855945317645415,0.009855945317645415,E0,fcc,14.393898000000002 +7,Tetra,allKp,DMol3,Pd,LDA,14.392479485092098,1.25700865706927e-05,21.0,1.0,0.0008440873042459137,-0.0008440873042459137,E0,fcc,14.392357999999998 +8,Tetra,allKp,DMol3,Pd,LDA,14.392479485092098,1.25700865706927e-05,23.0,1.0,0.003977668286338524,-0.003977668286338524,E0,fcc,14.391907000000002 +9,Tetra,allKp,DMol3,Pd,LDA,14.392479485092098,1.25700865706927e-05,25.0,1.0,0.002115791849600938,0.002115791849600938,E0,fcc,14.392784 +10,Tetra,allKp,DMol3,Pd,LDA,14.392479485092098,1.25700865706927e-05,27.0,1.0,0.00046215044440706815,0.00046215044440706815,E0,fcc,14.392546 +11,Tetra,allKp,DMol3,Pd,LDA,14.392479485092098,1.25700865706927e-05,29.0,1.0,0.001511102324824166,-0.001511102324824166,E0,fcc,14.392262 +12,Tetra,allKp,DMol3,Pd,LDA,14.392479485092098,1.25700865706927e-05,31.0,1.0,0.0002398121042307736,0.0002398121042307736,E0,fcc,14.392514000000002 +13,Tetra,allKp,DMol3,Pd,LDA,14.392479485092098,1.25700865706927e-05,33.0,1.0,0.0011778019769035134,0.0011778019769035134,E0,fcc,14.392649 +14,Tetra,allKp,DMol3,Pd,LDA,14.392479485092098,1.25700865706927e-05,35.0,1.0,0.0005800605252526226,-0.0005800605252526226,E0,fcc,14.392396 +15,Tetra,allKp,DMol3,Pd,LDA,14.392479485092098,1.25700865706927e-05,37.0,1.0,0.0006148008909067113,-0.0006148008909067113,E0,fcc,14.392391 +16,Tetra,allKp,DMol3,Pd,LDA,14.392479485092098,1.25700865706927e-05,39.0,1.0,0.0002328640310925505,0.0002328640310925505,E0,fcc,14.392513 +17,Tetra,allKp,DMol3,Pd,LDA,14.392479485092098,1.25700865706927e-05,41.0,1.0,0.00019117559230023856,0.00019117559230023856,E0,fcc,14.392507 +18,Tetra,allKp,DMol3,Pd,LDA,14.392479485092098,1.25700865706927e-05,43.0,1.0,0.00022570879556116924,-0.00022570879556116924,E0,fcc,14.392447 +19,Tetra,allKp,DMol3,Pd,LDA,14.392479485092098,1.25700865706927e-05,45.0,1.0,3.5776177533483527e-06,3.5776177533483527e-06,E0,fcc,14.39248 +20,Tetra,allKp,DMol3,Pd,LDA,14.392479485092098,1.25700865706927e-05,47.0,1.0,0.00030234476240072807,0.00030234476240072807,E0,fcc,14.392523 +21,Tetra,allKp,DMol3,Pd,LDA,14.392479485092098,1.25700865706927e-05,49.0,1.0,4.526605653331801e-05,4.526605653331801e-05,E0,fcc,14.392485999999998 +22,Tetra,allKp,DMol3,Pd,LDA,14.392479485092098,1.25700865706927e-05,51.0,1.0,0.00020486457617118443,-0.00020486457617118443,E0,fcc,14.39245 +23,Tetra,allKp,DMol3,Pd,LDA,14.392479485092098,1.25700865706927e-05,53.0,1.0,8.695449533797219e-05,8.695449533797219e-05,E0,fcc,14.392492 +24,Tetra,allKp,DMol3,Pd,LDA,14.392479485092098,1.25700865706927e-05,55.0,1.0,0.0002398121042307736,0.0002398121042307736,E0,fcc,14.392514000000002 +25,Tetra,allKp,DMol3,Pd,LDA,14.392479485092098,1.25700865706927e-05,57.0,1.0,0.00013538384486300683,-0.00013538384486300683,E0,fcc,14.39246 +26,Tetra,allKp,DMol3,Pd,LDA,14.392479485092098,1.25700865706927e-05,59.0,1.0,3.5776177533483527e-06,3.5776177533483527e-06,E0,fcc,14.39248 +0,Tetra,allKp,DMol3,Pd,LDA,14.4015045241567,6.76667359366403e-05,7.0,1.0,0.06593391563619391,0.06593391563619391,v0,fcc,14.411 +1,Tetra,allKp,DMol3,Pd,LDA,14.4015045241567,6.76667359366403e-05,9.0,1.0,0.017390711869716843,-0.017390711869716843,v0,fcc,14.399000000000001 +2,Tetra,allKp,DMol3,Pd,LDA,14.4015045241567,6.76667359366403e-05,11.0,1.0,0.06940577511561097,0.06940577511561097,v0,fcc,14.4115 +3,Tetra,allKp,DMol3,Pd,LDA,14.4015045241567,6.76667359366403e-05,13.0,1.0,0.022882858091476645,0.022882858091476645,v0,fcc,14.4048 +4,Tetra,allKp,DMol3,Pd,LDA,14.4015045241567,6.76667359366403e-05,15.0,1.0,0.011141364806763669,-0.011141364806763669,v0,fcc,14.3999 +5,Tetra,allKp,DMol3,Pd,LDA,14.4015045241567,6.76667359366403e-05,17.0,1.0,0.010446992910882727,-0.010446992910882727,v0,fcc,14.4 +6,Tetra,allKp,DMol3,Pd,LDA,14.4015045241567,6.76667359366403e-05,19.0,1.0,0.029132205154417487,0.029132205154417487,v0,fcc,14.4057 +7,Tetra,allKp,DMol3,Pd,LDA,14.4015045241567,6.76667359366403e-05,21.0,1.0,0.0055235606944160145,0.0055235606944160145,v0,fcc,14.4023 +8,Tetra,allKp,DMol3,Pd,LDA,14.4015045241567,6.76667359366403e-05,23.0,1.0,0.005586389639703775,-0.005586389639703775,v0,fcc,14.4007 +9,Tetra,allKp,DMol3,Pd,LDA,14.4015045241567,6.76667359366403e-05,25.0,1.0,0.00489201774382283,-0.00489201774382283,v0,fcc,14.4008 +10,Tetra,allKp,DMol3,Pd,LDA,14.4015045241567,6.76667359366403e-05,27.0,1.0,0.0027460731108799,0.0027460731108799,v0,fcc,14.4019 +11,Tetra,allKp,DMol3,Pd,LDA,14.4015045241567,6.76667359366403e-05,29.0,1.0,0.0007257863685248253,-0.0007257863685248253,v0,fcc,14.4014 +12,Tetra,allKp,DMol3,Pd,LDA,14.4015045241567,6.76667359366403e-05,31.0,1.0,0.00211453016029905,-0.00211453016029905,v0,fcc,14.4012 +13,Tetra,allKp,DMol3,Pd,LDA,14.4015045241567,6.76667359366403e-05,33.0,1.0,0.0020517012149989552,0.0020517012149989552,v0,fcc,14.4018 +14,Tetra,allKp,DMol3,Pd,LDA,14.4015045241567,6.76667359366403e-05,35.0,1.0,0.0006629574232370648,0.0006629574232370648,v0,fcc,14.4016 +15,Tetra,allKp,DMol3,Pd,LDA,14.4015045241567,6.76667359366403e-05,37.0,1.0,0.00211453016029905,-0.00211453016029905,v0,fcc,14.4012 +16,Tetra,allKp,DMol3,Pd,LDA,14.4015045241567,6.76667359366403e-05,39.0,1.0,0.00211453016029905,-0.00211453016029905,v0,fcc,14.4012 +17,Tetra,allKp,DMol3,Pd,LDA,14.4015045241567,6.76667359366403e-05,41.0,1.0,0.0013573293191180098,0.0013573293191180098,v0,fcc,14.4017 +18,Tetra,allKp,DMol3,Pd,LDA,14.4015045241567,6.76667359366403e-05,43.0,1.0,0.0007257863685248253,-0.0007257863685248253,v0,fcc,14.4014 +19,Tetra,allKp,DMol3,Pd,LDA,14.4015045241567,6.76667359366403e-05,45.0,1.0,0.0014201582644057702,-0.0014201582644057702,v0,fcc,14.4013 +20,Tetra,allKp,DMol3,Pd,LDA,14.4015045241567,6.76667359366403e-05,47.0,1.0,0.00211453016029905,-0.00211453016029905,v0,fcc,14.4012 +21,Tetra,allKp,DMol3,Pd,LDA,14.4015045241567,6.76667359366403e-05,49.0,1.0,0.0013573293191180098,0.0013573293191180098,v0,fcc,14.4017 +22,Tetra,allKp,DMol3,Pd,LDA,14.4015045241567,6.76667359366403e-05,51.0,1.0,0.0007257863685248253,-0.0007257863685248253,v0,fcc,14.4014 +23,Tetra,allKp,DMol3,Pd,LDA,14.4015045241567,6.76667359366403e-05,53.0,1.0,0.0014201582644057702,-0.0014201582644057702,v0,fcc,14.4013 +24,Tetra,allKp,DMol3,Pd,LDA,14.4015045241567,6.76667359366403e-05,55.0,1.0,0.0006629574232370648,0.0006629574232370648,v0,fcc,14.4016 +25,Tetra,allKp,DMol3,Pd,LDA,14.4015045241567,6.76667359366403e-05,57.0,1.0,0.0006629574232370648,0.0006629574232370648,v0,fcc,14.4016 +26,Tetra,allKp,DMol3,Pd,LDA,14.4015045241567,6.76667359366403e-05,59.0,1.0,0.0007257863685248253,-0.0007257863685248253,v0,fcc,14.4014 +0,Tetra,allKp,DMol3,Pd,LDA,5.29831558187949,0.000516198131968811,7.0,1.0,2.1807575697392183,2.1807575697392183,dB,fcc,5.413859 +1,Tetra,allKp,DMol3,Pd,LDA,5.29831558187949,0.000516198131968811,9.0,1.0,0.15443741983725745,-0.15443741983725745,dB,fcc,5.290133 +2,Tetra,allKp,DMol3,Pd,LDA,5.29831558187949,0.000516198131968811,11.0,1.0,0.3871151418318194,-0.3871151418318194,dB,fcc,5.277805 +3,Tetra,allKp,DMol3,Pd,LDA,5.29831558187949,0.000516198131968811,13.0,1.0,0.20199970564407216,-0.20199970564407216,dB,fcc,5.287613 +4,Tetra,allKp,DMol3,Pd,LDA,5.29831558187949,0.000516198131968811,15.0,1.0,0.1222542904515382,0.1222542904515382,dB,fcc,5.304793 +5,Tetra,allKp,DMol3,Pd,LDA,5.29831558187949,0.000516198131968811,17.0,1.0,0.08726203732224984,0.08726203732224984,dB,fcc,5.302939 +6,Tetra,allKp,DMol3,Pd,LDA,5.29831558187949,0.000516198131968811,19.0,1.0,0.16778128335526538,-0.16778128335526538,dB,fcc,5.2894260000000015 +7,Tetra,allKp,DMol3,Pd,LDA,5.29831558187949,0.000516198131968811,21.0,1.0,0.020489188737697974,-0.020489188737697974,dB,fcc,5.29723 +8,Tetra,allKp,DMol3,Pd,LDA,5.29831558187949,0.000516198131968811,23.0,1.0,0.007406469366461956,0.007406469366461956,dB,fcc,5.298708 +9,Tetra,allKp,DMol3,Pd,LDA,5.29831558187949,0.000516198131968811,25.0,1.0,0.09190502236529027,0.09190502236529027,dB,fcc,5.303185 +10,Tetra,allKp,DMol3,Pd,LDA,5.29831558187949,0.000516198131968811,27.0,1.0,0.09175403098177227,0.09175403098177227,dB,fcc,5.303177 +11,Tetra,allKp,DMol3,Pd,LDA,5.29831558187949,0.000516198131968811,29.0,1.0,0.032074686648002004,0.032074686648002004,dB,fcc,5.300015 +12,Tetra,allKp,DMol3,Pd,LDA,5.29831558187949,0.000516198131968811,31.0,1.0,0.07352182142249665,0.07352182142249665,dB,fcc,5.302211 +13,Tetra,allKp,DMol3,Pd,LDA,5.29831558187949,0.000516198131968811,33.0,1.0,0.034943522934760336,0.034943522934760336,dB,fcc,5.300167 +14,Tetra,allKp,DMol3,Pd,LDA,5.29831558187949,0.000516198131968811,35.0,1.0,0.0042356503126676015,0.0042356503126676015,dB,fcc,5.29854 +15,Tetra,allKp,DMol3,Pd,LDA,5.29831558187949,0.000516198131968811,37.0,1.0,0.0475513034581536,0.0475513034581536,dB,fcc,5.300835 +16,Tetra,allKp,DMol3,Pd,LDA,5.29831558187949,0.000516198131968811,39.0,1.0,0.04730594245994312,0.04730594245994312,dB,fcc,5.300822 +17,Tetra,allKp,DMol3,Pd,LDA,5.29831558187949,0.000516198131968811,41.0,1.0,0.00442748031643295,-0.00442748031643295,dB,fcc,5.298081 +18,Tetra,allKp,DMol3,Pd,LDA,5.29831558187949,0.000516198131968811,43.0,1.0,0.06470769940989485,0.06470769940989485,dB,fcc,5.301744 +19,Tetra,allKp,DMol3,Pd,LDA,5.29831558187949,0.000516198131968811,45.0,1.0,0.043248049028016086,0.043248049028016086,dB,fcc,5.300607 +20,Tetra,allKp,DMol3,Pd,LDA,5.29831558187949,0.000516198131968811,47.0,1.0,0.0921692572864426,0.0921692572864426,dB,fcc,5.303199 +21,Tetra,allKp,DMol3,Pd,LDA,5.29831558187949,0.000516198131968811,49.0,1.0,0.002974188250111935,-0.002974188250111935,dB,fcc,5.298158 +22,Tetra,allKp,DMol3,Pd,LDA,5.29831558187949,0.000516198131968811,51.0,1.0,0.04268183133982775,0.04268183133982775,dB,fcc,5.300577 +23,Tetra,allKp,DMol3,Pd,LDA,5.29831558187949,0.000516198131968811,53.0,1.0,0.0306968902734316,0.0306968902734316,dB,fcc,5.299942 +24,Tetra,allKp,DMol3,Pd,LDA,5.29831558187949,0.000516198131968811,55.0,1.0,0.0017820403305628325,0.0017820403305628325,dB,fcc,5.29841 +25,Tetra,allKp,DMol3,Pd,LDA,5.29831558187949,0.000516198131968811,57.0,1.0,0.0006684788771615263,0.0006684788771615263,dB,fcc,5.298351 +26,Tetra,allKp,DMol3,Pd,LDA,5.29831558187949,0.000516198131968811,59.0,1.0,0.016409330608448687,0.016409330608448687,dB,fcc,5.299185 +0,Tetra,allKp,DMol3,Pt,LDA,287.158563422775,0.006772243448342621,7.0,1.0,0.38315744780875854,-0.38315744780875854,B,fcc,286.058294 +1,Tetra,allKp,DMol3,Pt,LDA,287.158563422775,0.006772243448342621,9.0,1.0,0.4633184402953884,0.4633184402953884,B,fcc,288.4890220000001 +2,Tetra,allKp,DMol3,Pt,LDA,287.158563422775,0.006772243448342621,11.0,1.0,0.614274412087796,0.614274412087796,B,fcc,288.922505 +3,Tetra,allKp,DMol3,Pt,LDA,287.158563422775,0.006772243448342621,13.0,1.0,0.5407662438186873,0.5407662438186873,B,fcc,288.7114200000001 +4,Tetra,allKp,DMol3,Pt,LDA,287.158563422775,0.006772243448342621,15.0,1.0,0.008619480794853739,0.008619480794853739,B,fcc,287.183315 +5,Tetra,allKp,DMol3,Pt,LDA,287.158563422775,0.006772243448342621,17.0,1.0,0.0007119490885515906,-0.0007119490885515906,B,fcc,287.156519 +6,Tetra,allKp,DMol3,Pt,LDA,287.158563422775,0.006772243448342621,19.0,1.0,0.11926880157872312,0.11926880157872312,B,fcc,287.501054 +7,Tetra,allKp,DMol3,Pt,LDA,287.158563422775,0.006772243448342621,21.0,1.0,0.058581424569035936,0.058581424569035936,B,fcc,287.3267850000001 +8,Tetra,allKp,DMol3,Pt,LDA,287.158563422775,0.006772243448342621,23.0,1.0,0.017982948726819596,0.017982948726819596,B,fcc,287.210203 +9,Tetra,allKp,DMol3,Pt,LDA,287.158563422775,0.006772243448342621,25.0,1.0,0.006425168922383821,-0.006425168922383821,B,fcc,287.140113 +10,Tetra,allKp,DMol3,Pt,LDA,287.158563422775,0.006772243448342621,27.0,1.0,0.016569443953845832,0.016569443953845832,B,fcc,287.206144 +11,Tetra,allKp,DMol3,Pt,LDA,287.158563422775,0.006772243448342621,29.0,1.0,0.009321880185603251,0.009321880185603251,B,fcc,287.185332 +12,Tetra,allKp,DMol3,Pt,LDA,287.158563422775,0.006772243448342621,31.0,1.0,0.02838904619571133,0.02838904619571133,B,fcc,287.240085 +13,Tetra,allKp,DMol3,Pt,LDA,287.158563422775,0.006772243448342621,33.0,1.0,0.012473100853446892,0.012473100853446892,B,fcc,287.194381 +14,Tetra,allKp,DMol3,Pt,LDA,287.158563422775,0.006772243448342621,35.0,1.0,0.019600870179225103,0.019600870179225103,B,fcc,287.214849 +15,Tetra,allKp,DMol3,Pt,LDA,287.158563422775,0.006772243448342621,37.0,1.0,0.011390075516162949,0.011390075516162949,B,fcc,287.191271 +16,Tetra,allKp,DMol3,Pt,LDA,287.158563422775,0.006772243448342621,39.0,1.0,0.016374081505546225,0.016374081505546225,B,fcc,287.205583 +17,Tetra,allKp,DMol3,Pt,LDA,287.158563422775,0.006772243448342621,41.0,1.0,0.018324169806316036,-0.018324169806316036,B,fcc,287.105944 +18,Tetra,allKp,DMol3,Pt,LDA,287.158563422775,0.006772243448342621,43.0,1.0,0.003383349292875127,0.003383349292875127,B,fcc,287.168279 +19,Tetra,allKp,DMol3,Pt,LDA,287.158563422775,0.006772243448342621,45.0,1.0,0.015297324482135178,0.015297324482135178,B,fcc,287.202491 +20,Tetra,allKp,DMol3,Pt,LDA,287.158563422775,0.006772243448342621,47.0,1.0,0.010198747645188218,0.010198747645188218,B,fcc,287.18785 +21,Tetra,allKp,DMol3,Pt,LDA,287.158563422775,0.006772243448342621,49.0,1.0,0.00820020024626807,0.00820020024626807,B,fcc,287.182111 +22,Tetra,allKp,DMol3,Pt,LDA,287.158563422775,0.006772243448342621,51.0,1.0,0.0012340141219419024,0.0012340141219419024,B,fcc,287.162107 +23,Tetra,allKp,DMol3,Pt,LDA,287.158563422775,0.006772243448342621,53.0,1.0,0.0028965102505943484,0.0028965102505943484,B,fcc,287.166881 +24,Tetra,allKp,DMol3,Pt,LDA,287.158563422775,0.006772243448342621,55.0,1.0,0.003504536693969111,0.003504536693969111,B,fcc,287.168627 +25,Tetra,allKp,DMol3,Pt,LDA,287.158563422775,0.006772243448342621,57.0,1.0,0.008074485729647606,0.008074485729647606,B,fcc,287.18175 +26,Tetra,allKp,DMol3,Pt,LDA,287.158563422775,0.006772243448342621,59.0,1.0,0.0013157966560176867,-0.0013157966560176867,B,fcc,287.154785 +0,Tetra,allKp,DMol3,Pt,LDA,17.327972242636598,1.33563561387394e-05,7.0,1.0,0.1534325943689014,0.1534325943689014,E0,fcc,17.354559 +1,Tetra,allKp,DMol3,Pt,LDA,17.327972242636598,1.33563561387394e-05,9.0,1.0,0.10915439136068014,-0.10915439136068014,E0,fcc,17.309058 +2,Tetra,allKp,DMol3,Pt,LDA,17.327972242636598,1.33563561387394e-05,11.0,1.0,0.07472451164678309,-0.07472451164678309,E0,fcc,17.315023999999998 +3,Tetra,allKp,DMol3,Pt,LDA,17.327972242636598,1.33563561387394e-05,13.0,1.0,0.004390342694166904,0.004390342694166904,E0,fcc,17.328733 +4,Tetra,allKp,DMol3,Pt,LDA,17.327972242636598,1.33563561387394e-05,15.0,1.0,0.016076649502860182,0.016076649502860182,E0,fcc,17.330758 +5,Tetra,allKp,DMol3,Pt,LDA,17.327972242636598,1.33563561387394e-05,17.0,1.0,0.00011402005455299863,0.00011402005455299863,E0,fcc,17.327992000000002 +6,Tetra,allKp,DMol3,Pt,LDA,17.327972242636598,1.33563561387394e-05,19.0,1.0,0.006770801685112331,-0.006770801685112331,E0,fcc,17.326798999999998 +7,Tetra,allKp,DMol3,Pt,LDA,17.327972242636598,1.33563561387394e-05,21.0,1.0,0.002679151548139152,-0.002679151548139152,E0,fcc,17.327507999999998 +8,Tetra,allKp,DMol3,Pt,LDA,17.327972242636598,1.33563561387394e-05,23.0,1.0,0.002341632117833601,0.002341632117833601,E0,fcc,17.328378 +9,Tetra,allKp,DMol3,Pt,LDA,17.327972242636598,1.33563561387394e-05,25.0,1.0,0.0011874289762367966,0.0011874289762367966,E0,fcc,17.328178 +10,Tetra,allKp,DMol3,Pt,LDA,17.327972242636598,1.33563561387394e-05,27.0,1.0,0.001120977306977315,-0.001120977306977315,E0,fcc,17.327778 +11,Tetra,allKp,DMol3,Pt,LDA,17.327972242636598,1.33563561387394e-05,29.0,1.0,0.0002582954472577249,0.0002582954472577249,E0,fcc,17.328017000000006 +12,Tetra,allKp,DMol3,Pt,LDA,17.327972242636598,1.33563561387394e-05,31.0,1.0,0.0005699302954613884,0.0005699302954613884,E0,fcc,17.328070999999998 +13,Tetra,allKp,DMol3,Pt,LDA,17.327972242636598,1.33563561387394e-05,33.0,1.0,2.745481892606232e-05,2.745481892606232e-05,E0,fcc,17.327977 +14,Tetra,allKp,DMol3,Pt,LDA,17.327972242636598,1.33563561387394e-05,35.0,1.0,0.0005611887833001997,-0.0005611887833001997,E0,fcc,17.327875 +15,Tetra,allKp,DMol3,Pt,LDA,17.327972242636598,1.33563561387394e-05,37.0,1.0,0.00024378291936210351,-0.00024378291936210351,E0,fcc,17.32793 +16,Tetra,allKp,DMol3,Pt,LDA,17.327972242636598,1.33563561387394e-05,39.0,1.0,0.00015144666802123738,-0.00015144666802123738,E0,fcc,17.327946 +17,Tetra,allKp,DMol3,Pt,LDA,17.327972242636598,1.33563561387394e-05,41.0,1.0,0.0006564955310883247,0.0006564955310883247,E0,fcc,17.328086 +18,Tetra,allKp,DMol3,Pt,LDA,17.327972242636598,1.33563561387394e-05,43.0,1.0,3.322583463999214e-05,3.322583463999214e-05,E0,fcc,17.327978 +19,Tetra,allKp,DMol3,Pt,LDA,17.327972242636598,1.33563561387394e-05,45.0,1.0,0.0003303481549685371,-0.0003303481549685371,E0,fcc,17.327915 +20,Tetra,allKp,DMol3,Pt,LDA,17.327972242636598,1.33563561387394e-05,47.0,1.0,0.0001052785423508043,-0.0001052785423508043,E0,fcc,17.327954000000002 +21,Tetra,allKp,DMol3,Pt,LDA,17.327972242636598,1.33563561387394e-05,49.0,1.0,4.179736957958729e-05,-4.179736957958729e-05,E0,fcc,17.327965 +22,Tetra,allKp,DMol3,Pt,LDA,17.327972242636598,1.33563561387394e-05,51.0,1.0,9.670700743171191e-05,9.670700743171191e-05,E0,fcc,17.327989000000002 +23,Tetra,allKp,DMol3,Pt,LDA,17.327972242636598,1.33563561387394e-05,53.0,1.0,0.00012556208596035552,0.00012556208596035552,E0,fcc,17.327994 +24,Tetra,allKp,DMol3,Pt,LDA,17.327972242636598,1.33563561387394e-05,55.0,1.0,0.000122591589472091,-0.000122591589472091,E0,fcc,17.327951000000002 +25,Tetra,allKp,DMol3,Pt,LDA,17.327972242636598,1.33563561387394e-05,57.0,1.0,0.0001399046365933777,-0.0001399046365933777,E0,fcc,17.327948000000006 +26,Tetra,allKp,DMol3,Pt,LDA,17.327972242636598,1.33563561387394e-05,59.0,1.0,8.516497600385227e-05,8.516497600385227e-05,E0,fcc,17.327987 +0,Tetra,allKp,DMol3,Pt,LDA,14.992266190980699,3.55022009975826e-05,7.0,1.0,0.3123864559413697,0.3123864559413697,v0,fcc,15.0391 +1,Tetra,allKp,DMol3,Pt,LDA,14.992266190980699,3.55022009975826e-05,9.0,1.0,0.09715803331627876,-0.09715803331627876,v0,fcc,14.9777 +2,Tetra,allKp,DMol3,Pt,LDA,14.992266190980699,3.55022009975826e-05,11.0,1.0,0.13250959346392704,-0.13250959346392704,v0,fcc,14.9724 +3,Tetra,allKp,DMol3,Pt,LDA,14.992266190980699,3.55022009975826e-05,13.0,1.0,0.06647554715039622,-0.06647554715039622,v0,fcc,14.9823 +4,Tetra,allKp,DMol3,Pt,LDA,14.992266190980699,3.55022009975826e-05,15.0,1.0,0.010230668264310116,0.010230668264310116,v0,fcc,14.9938 +5,Tetra,allKp,DMol3,Pt,LDA,14.992266190980699,3.55022009975826e-05,17.0,1.0,0.005561594282544353,0.005561594282544353,v0,fcc,14.9931 +6,Tetra,allKp,DMol3,Pt,LDA,14.992266190980699,3.55022009975826e-05,19.0,1.0,0.013114701644518705,-0.013114701644518705,v0,fcc,14.9903 +7,Tetra,allKp,DMol3,Pt,LDA,14.992266190980699,3.55022009975826e-05,21.0,1.0,0.011113669938040893,-0.011113669938040893,v0,fcc,14.9906 +8,Tetra,allKp,DMol3,Pt,LDA,14.992266190980699,3.55022009975826e-05,23.0,1.0,0.0024425325433432,-0.0024425325433432,v0,fcc,14.9919 +9,Tetra,allKp,DMol3,Pt,LDA,14.992266190980699,3.55022009975826e-05,25.0,1.0,0.0035605625760783883,0.0035605625760783883,v0,fcc,14.9928 +10,Tetra,allKp,DMol3,Pt,LDA,14.992266190980699,3.55022009975826e-05,27.0,1.0,0.002226541438422564,0.002226541438422564,v0,fcc,14.9926 +11,Tetra,allKp,DMol3,Pt,LDA,14.992266190980699,3.55022009975826e-05,29.0,1.0,0.00022550973195660038,0.00022550973195660038,v0,fcc,14.9923 +12,Tetra,allKp,DMol3,Pt,LDA,14.992266190980699,3.55022009975826e-05,31.0,1.0,0.0037765536809871757,-0.0037765536809871757,v0,fcc,14.9917 +13,Tetra,allKp,DMol3,Pt,LDA,14.992266190980699,3.55022009975826e-05,33.0,1.0,0.002226541438422564,0.002226541438422564,v0,fcc,14.9926 +14,Tetra,allKp,DMol3,Pt,LDA,14.992266190980699,3.55022009975826e-05,35.0,1.0,0.00022550973195660038,0.00022550973195660038,v0,fcc,14.9923 +15,Tetra,allKp,DMol3,Pt,LDA,14.992266190980699,3.55022009975826e-05,37.0,1.0,0.0008925203007785883,0.0008925203007785883,v0,fcc,14.9924 +16,Tetra,allKp,DMol3,Pt,LDA,14.992266190980699,3.55022009975826e-05,39.0,1.0,0.0004415008368653875,-0.0004415008368653875,v0,fcc,14.9922 +17,Tetra,allKp,DMol3,Pt,LDA,14.992266190980699,3.55022009975826e-05,41.0,1.0,0.0008925203007785883,0.0008925203007785883,v0,fcc,14.9924 +18,Tetra,allKp,DMol3,Pt,LDA,14.992266190980699,3.55022009975826e-05,43.0,1.0,0.0015595308696005762,0.0015595308696005762,v0,fcc,14.9925 +19,Tetra,allKp,DMol3,Pt,LDA,14.992266190980699,3.55022009975826e-05,45.0,1.0,0.00022550973195660038,0.00022550973195660038,v0,fcc,14.9923 +20,Tetra,allKp,DMol3,Pt,LDA,14.992266190980699,3.55022009975826e-05,47.0,1.0,0.00022550973195660038,0.00022550973195660038,v0,fcc,14.9923 +21,Tetra,allKp,DMol3,Pt,LDA,14.992266190980699,3.55022009975826e-05,49.0,1.0,0.00022550973195660038,0.00022550973195660038,v0,fcc,14.9923 +22,Tetra,allKp,DMol3,Pt,LDA,14.992266190980699,3.55022009975826e-05,51.0,1.0,0.0008925203007785883,0.0008925203007785883,v0,fcc,14.9924 +23,Tetra,allKp,DMol3,Pt,LDA,14.992266190980699,3.55022009975826e-05,53.0,1.0,0.0008925203007785883,0.0008925203007785883,v0,fcc,14.9924 +24,Tetra,allKp,DMol3,Pt,LDA,14.992266190980699,3.55022009975826e-05,55.0,1.0,0.00022550973195660038,0.00022550973195660038,v0,fcc,14.9923 +25,Tetra,allKp,DMol3,Pt,LDA,14.992266190980699,3.55022009975826e-05,57.0,1.0,0.0004415008368653875,-0.0004415008368653875,v0,fcc,14.9922 +26,Tetra,allKp,DMol3,Pt,LDA,14.992266190980699,3.55022009975826e-05,59.0,1.0,0.00022550973195660038,0.00022550973195660038,v0,fcc,14.9923 +0,Tetra,allKp,DMol3,Pt,LDA,5.24271155351473,0.000244547901787152,7.0,1.0,0.7851577012115619,-0.7851577012115619,dB,fcc,5.201548000000002 +1,Tetra,allKp,DMol3,Pt,LDA,5.24271155351473,0.000244547901787152,9.0,1.0,0.3096404093383079,-0.3096404093383079,dB,fcc,5.226478 +2,Tetra,allKp,DMol3,Pt,LDA,5.24271155351473,0.000244547901787152,11.0,1.0,0.040865236689092206,0.040865236689092206,dB,fcc,5.244854 +3,Tetra,allKp,DMol3,Pt,LDA,5.24271155351473,0.000244547901787152,13.0,1.0,0.1219512736771468,-0.1219512736771468,dB,fcc,5.236318 +4,Tetra,allKp,DMol3,Pt,LDA,5.24271155351473,0.000244547901787152,15.0,1.0,0.051813769602649065,0.051813769602649065,dB,fcc,5.245428 +5,Tetra,allKp,DMol3,Pt,LDA,5.24271155351473,0.000244547901787152,17.0,1.0,0.18668876620093008,-0.18668876620093008,dB,fcc,5.232924 +6,Tetra,allKp,DMol3,Pt,LDA,5.24271155351473,0.000244547901787152,19.0,1.0,0.161320214328023,-0.161320214328023,dB,fcc,5.234254 +7,Tetra,allKp,DMol3,Pt,LDA,5.24271155351473,0.000244547901787152,21.0,1.0,0.08599659677458134,-0.08599659677458134,dB,fcc,5.238203 +8,Tetra,allKp,DMol3,Pt,LDA,5.24271155351473,0.000244547901787152,23.0,1.0,0.11201366801866433,-0.11201366801866433,dB,fcc,5.236839 +9,Tetra,allKp,DMol3,Pt,LDA,5.24271155351473,0.000244547901787152,25.0,1.0,0.02850726192876668,-0.02850726192876668,dB,fcc,5.241217 +10,Tetra,allKp,DMol3,Pt,LDA,5.24271155351473,0.000244547901787152,27.0,1.0,0.05515377844488738,-0.05515377844488738,dB,fcc,5.23982 +11,Tetra,allKp,DMol3,Pt,LDA,5.24271155351473,0.000244547901787152,29.0,1.0,0.10003513375086094,-0.10003513375086094,dB,fcc,5.237467 +12,Tetra,allKp,DMol3,Pt,LDA,5.24271155351473,0.000244547901787152,31.0,1.0,0.01313149652127622,0.01313149652127622,dB,fcc,5.2434 +13,Tetra,allKp,DMol3,Pt,LDA,5.24271155351473,0.000244547901787152,33.0,1.0,0.0385211639838531,-0.0385211639838531,dB,fcc,5.240692 +14,Tetra,allKp,DMol3,Pt,LDA,5.24271155351473,0.000244547901787152,35.0,1.0,0.025932258543167226,-0.025932258543167226,dB,fcc,5.241352 +15,Tetra,allKp,DMol3,Pt,LDA,5.24271155351473,0.000244547901787152,37.0,1.0,0.033790787394018286,-0.033790787394018286,dB,fcc,5.24094 +16,Tetra,allKp,DMol3,Pt,LDA,5.24271155351473,0.000244547901787152,39.0,1.0,0.01650965356180804,-0.01650965356180804,dB,fcc,5.241846 +17,Tetra,allKp,DMol3,Pt,LDA,5.24271155351473,0.000244547901787152,41.0,1.0,0.02322373646349814,-0.02322373646349814,dB,fcc,5.241494 +18,Tetra,allKp,DMol3,Pt,LDA,5.24271155351473,0.000244547901787152,43.0,1.0,0.03957023943723794,-0.03957023943723794,dB,fcc,5.240637 +19,Tetra,allKp,DMol3,Pt,LDA,5.24271155351473,0.000244547901787152,45.0,1.0,0.03510690023554238,-0.03510690023554238,dB,fcc,5.240871 +20,Tetra,allKp,DMol3,Pt,LDA,5.24271155351473,0.000244547901787152,47.0,1.0,0.014297058060107013,-0.014297058060107013,dB,fcc,5.241962 +21,Tetra,allKp,DMol3,Pt,LDA,5.24271155351473,0.000244547901787152,49.0,1.0,0.014754836439781559,-0.014754836439781559,dB,fcc,5.241937999999998 +22,Tetra,allKp,DMol3,Pt,LDA,5.24271155351473,0.000244547901787152,51.0,1.0,0.027172074988070418,-0.027172074988070418,dB,fcc,5.241287000000002 +23,Tetra,allKp,DMol3,Pt,LDA,5.24271155351473,0.000244547901787152,53.0,1.0,0.003138710055859632,-0.003138710055859632,dB,fcc,5.242547 +24,Tetra,allKp,DMol3,Pt,LDA,5.24271155351473,0.000244547901787152,55.0,1.0,0.007449456464347287,-0.007449456464347287,dB,fcc,5.242321 +25,Tetra,allKp,DMol3,Pt,LDA,5.24271155351473,0.000244547901787152,57.0,1.0,0.020705955375364352,-0.020705955375364352,dB,fcc,5.241626 +26,Tetra,allKp,DMol3,Pt,LDA,5.24271155351473,0.000244547901787152,59.0,1.0,0.00048741027365621886,-0.00048741027365621886,dB,fcc,5.242686 +0,Tetra,allKp,DMol3,Rh,LDA,303.408261784983,0.0033710705825080803,7.0,1.0,0.6751540656690326,0.6751540656690326,B,fcc,305.4567350000001 +1,Tetra,allKp,DMol3,Rh,LDA,303.408261784983,0.0033710705825080803,9.0,1.0,0.3373285812857385,-0.3373285812857385,B,fcc,302.384779 +2,Tetra,allKp,DMol3,Rh,LDA,303.408261784983,0.0033710705825080803,11.0,1.0,0.5556153201186161,-0.5556153201186161,B,fcc,301.722479 +3,Tetra,allKp,DMol3,Rh,LDA,303.408261784983,0.0033710705825080803,13.0,1.0,0.10354160533888478,-0.10354160533888478,B,fcc,303.094108 +4,Tetra,allKp,DMol3,Rh,LDA,303.408261784983,0.0033710705825080803,15.0,1.0,0.06986486911593,-0.06986486911593,B,fcc,303.196286 +5,Tetra,allKp,DMol3,Rh,LDA,303.408261784983,0.0033710705825080803,17.0,1.0,0.11249785453267228,-0.11249785453267228,B,fcc,303.066934 +6,Tetra,allKp,DMol3,Rh,LDA,303.408261784983,0.0033710705825080803,19.0,1.0,0.02741381678061507,-0.02741381678061507,B,fcc,303.325086 +7,Tetra,allKp,DMol3,Rh,LDA,303.408261784983,0.0033710705825080803,21.0,1.0,0.011883399220875723,0.011883399220875723,B,fcc,303.444317 +8,Tetra,allKp,DMol3,Rh,LDA,303.408261784983,0.0033710705825080803,23.0,1.0,0.02354180619959243,-0.02354180619959243,B,fcc,303.336834 +9,Tetra,allKp,DMol3,Rh,LDA,303.408261784983,0.0033710705825080803,25.0,1.0,0.00833207865477338,0.00833207865477338,B,fcc,303.433542 +10,Tetra,allKp,DMol3,Rh,LDA,303.408261784983,0.0033710705825080803,27.0,1.0,0.014950883258812327,0.014950883258812327,B,fcc,303.4536240000001 +11,Tetra,allKp,DMol3,Rh,LDA,303.408261784983,0.0033710705825080803,29.0,1.0,0.014996883972524072,-0.014996883972524072,B,fcc,303.3627600000001 +12,Tetra,allKp,DMol3,Rh,LDA,303.408261784983,0.0033710705825080803,31.0,1.0,0.0009283811081374943,-0.0009283811081374943,B,fcc,303.4054450000001 +13,Tetra,allKp,DMol3,Rh,LDA,303.408261784983,0.0033710705825080803,33.0,1.0,0.007934782276972738,-0.007934782276972738,B,fcc,303.384187 +14,Tetra,allKp,DMol3,Rh,LDA,303.408261784983,0.0033710705825080803,35.0,1.0,0.01590621979082094,-0.01590621979082094,B,fcc,303.3600009999999 +15,Tetra,allKp,DMol3,Rh,LDA,303.408261784983,0.0033710705825080803,37.0,1.0,0.005018721285785496,0.005018721285785496,B,fcc,303.423489 +16,Tetra,allKp,DMol3,Rh,LDA,303.408261784983,0.0033710705825080803,39.0,1.0,0.0030380797572057963,-0.0030380797572057963,B,fcc,303.399044 +17,Tetra,allKp,DMol3,Rh,LDA,303.408261784983,0.0033710705825080803,41.0,1.0,0.001270965725966488,0.001270965725966488,B,fcc,303.412118 +18,Tetra,allKp,DMol3,Rh,LDA,303.408261784983,0.0033710705825080803,43.0,1.0,0.010517770608895236,-0.010517770608895236,B,fcc,303.37635 +19,Tetra,allKp,DMol3,Rh,LDA,303.408261784983,0.0033710705825080803,45.0,1.0,0.003168926556705723,-0.003168926556705723,B,fcc,303.3986470000001 +20,Tetra,allKp,DMol3,Rh,LDA,303.408261784983,0.0033710705825080803,47.0,1.0,0.0003072477366127863,0.0003072477366127863,B,fcc,303.409194 +21,Tetra,allKp,DMol3,Rh,LDA,303.408261784983,0.0033710705825080803,49.0,1.0,0.0014522396295642073,0.0014522396295642073,B,fcc,303.412668 +22,Tetra,allKp,DMol3,Rh,LDA,303.408261784983,0.0033710705825080803,51.0,1.0,0.0036138715928296533,-0.0036138715928296533,B,fcc,303.3972970000001 +23,Tetra,allKp,DMol3,Rh,LDA,303.408261784983,0.0033710705825080803,53.0,1.0,0.0015270563134144918,0.0015270563134144918,B,fcc,303.412895 +24,Tetra,allKp,DMol3,Rh,LDA,303.408261784983,0.0033710705825080803,55.0,1.0,0.0030423644131171218,-0.0030423644131171218,B,fcc,303.399031 +25,Tetra,allKp,DMol3,Rh,LDA,303.408261784983,0.0033710705825080803,57.0,1.0,0.00029109787974939647,0.00029109787974939647,B,fcc,303.409145 +26,Tetra,allKp,DMol3,Rh,LDA,303.408261784983,0.0033710705825080803,59.0,1.0,0.0013519028647610005,-0.0013519028647610005,B,fcc,303.40416 +0,Tetra,allKp,DMol3,Rh,LDA,10.267353736047902,1.13893742811274e-05,7.0,1.0,0.4005777642928806,-0.4005777642928806,E0,fcc,10.226225 +1,Tetra,allKp,DMol3,Rh,LDA,10.267353736047902,1.13893742811274e-05,9.0,1.0,0.2746887336030831,0.2746887336030831,E0,fcc,10.295557 +2,Tetra,allKp,DMol3,Rh,LDA,10.267353736047902,1.13893742811274e-05,11.0,1.0,0.1429118381358843,0.1429118381358843,E0,fcc,10.282027 +3,Tetra,allKp,DMol3,Rh,LDA,10.267353736047902,1.13893742811274e-05,13.0,1.0,0.03604371820665917,-0.03604371820665917,E0,fcc,10.263653 +4,Tetra,allKp,DMol3,Rh,LDA,10.267353736047902,1.13893742811274e-05,15.0,1.0,0.025637218895614964,0.025637218895614964,E0,fcc,10.269986 +5,Tetra,allKp,DMol3,Rh,LDA,10.267353736047902,1.13893742811274e-05,17.0,1.0,0.014719118391648332,0.014719118391648332,E0,fcc,10.268865 +6,Tetra,allKp,DMol3,Rh,LDA,10.267353736047902,1.13893742811274e-05,19.0,1.0,0.003503688069480721,-0.003503688069480721,E0,fcc,10.266994 +7,Tetra,allKp,DMol3,Rh,LDA,10.267353736047902,1.13893742811274e-05,21.0,1.0,0.011982288559687672,0.011982288559687672,E0,fcc,10.268584 +8,Tetra,allKp,DMol3,Rh,LDA,10.267353736047902,1.13893742811274e-05,23.0,1.0,0.005232740255286629,0.005232740255286629,E0,fcc,10.267891 +9,Tetra,allKp,DMol3,Rh,LDA,10.267353736047902,1.13893742811274e-05,25.0,1.0,0.0013804535379468975,-0.0013804535379468975,E0,fcc,10.267212 +10,Tetra,allKp,DMol3,Rh,LDA,10.267353736047902,1.13893742811274e-05,27.0,1.0,0.003002370036357469,0.003002370036357469,E0,fcc,10.267662 +11,Tetra,allKp,DMol3,Rh,LDA,10.267353736047902,1.13893742811274e-05,29.0,1.0,0.0033432563143627643,0.0033432563143627643,E0,fcc,10.267697 +12,Tetra,allKp,DMol3,Rh,LDA,10.267353736047902,1.13893742811274e-05,31.0,1.0,0.0006746037380031673,0.0006746037380031673,E0,fcc,10.267423 +13,Tetra,allKp,DMol3,Rh,LDA,10.267353736047902,1.13893742811274e-05,33.0,1.0,0.0018725755149981487,0.0018725755149981487,E0,fcc,10.267546 +14,Tetra,allKp,DMol3,Rh,LDA,10.267353736047902,1.13893742811274e-05,35.0,1.0,0.0014245535496148173,0.0014245535496148173,E0,fcc,10.2675 +15,Tetra,allKp,DMol3,Rh,LDA,10.267353736047902,1.13893742811274e-05,37.0,1.0,0.00023632138057273067,0.00023632138057273067,E0,fcc,10.267378 +16,Tetra,allKp,DMol3,Rh,LDA,10.267353736047902,1.13893742811274e-05,39.0,1.0,0.0007719998174456098,0.0007719998174456098,E0,fcc,10.267433 +17,Tetra,allKp,DMol3,Rh,LDA,10.267353736047902,1.13893742811274e-05,41.0,1.0,0.001512210021104365,0.001512210021104365,E0,fcc,10.267509 +18,Tetra,allKp,DMol3,Rh,LDA,10.267353736047902,1.13893742811274e-05,43.0,1.0,0.00047981157915288485,0.00047981157915288485,E0,fcc,10.267403 +19,Tetra,allKp,DMol3,Rh,LDA,10.267353736047902,1.13893742811274e-05,45.0,1.0,4.1529221722448176e-05,4.1529221722448176e-05,E0,fcc,10.267358 +20,Tetra,allKp,DMol3,Rh,LDA,10.267353736047902,1.13893742811274e-05,47.0,1.0,0.0008401770730293676,0.0008401770730293676,E0,fcc,10.26744 +21,Tetra,allKp,DMol3,Rh,LDA,10.267353736047902,1.13893742811274e-05,49.0,1.0,0.00029475902823819614,0.00029475902823819614,E0,fcc,10.267384 +22,Tetra,allKp,DMol3,Rh,LDA,10.267353736047902,1.13893742811274e-05,51.0,1.0,0.00027527981236700864,0.00027527981236700864,E0,fcc,10.267382 +23,Tetra,allKp,DMol3,Rh,LDA,10.267353736047902,1.13893742811274e-05,53.0,1.0,0.0005382492268010493,0.0005382492268010493,E0,fcc,10.267409 +24,Tetra,allKp,DMol3,Rh,LDA,10.267353736047902,1.13893742811274e-05,55.0,1.0,0.00022658177263713697,0.00022658177263713697,E0,fcc,10.267377 +25,Tetra,allKp,DMol3,Rh,LDA,10.267353736047902,1.13893742811274e-05,57.0,1.0,5.126882965804189e-05,5.126882965804189e-05,E0,fcc,10.267359 +26,Tetra,allKp,DMol3,Rh,LDA,10.267353736047902,1.13893742811274e-05,59.0,1.0,0.00036293628383925517,0.00036293628383925517,E0,fcc,10.267391 +0,Tetra,allKp,DMol3,Rh,LDA,13.428896451623096,3.1856689517411105e-05,7.0,1.0,0.2531589378588691,-0.2531589378588691,v0,fcc,13.3949 +1,Tetra,allKp,DMol3,Rh,LDA,13.428896451623096,3.1856689517411105e-05,9.0,1.0,0.07970534597137759,0.07970534597137759,v0,fcc,13.4396 +2,Tetra,allKp,DMol3,Rh,LDA,13.428896451623096,3.1856689517411105e-05,11.0,1.0,0.09981124231010986,0.09981124231010986,v0,fcc,13.4423 +3,Tetra,allKp,DMol3,Rh,LDA,13.428896451623096,3.1856689517411105e-05,13.0,1.0,0.01045170302683326,0.01045170302683326,v0,fcc,13.4303 +4,Tetra,allKp,DMol3,Rh,LDA,13.428896451623096,3.1856689517411105e-05,15.0,1.0,0.008962377372102063,0.008962377372102063,v0,fcc,13.4301 +5,Tetra,allKp,DMol3,Rh,LDA,13.428896451623096,3.1856689517411105e-05,17.0,1.0,0.015664342818346156,0.015664342818346156,v0,fcc,13.431 +6,Tetra,allKp,DMol3,Rh,LDA,13.428896451623096,3.1856689517411105e-05,19.0,1.0,0.008217714544743078,0.008217714544743078,v0,fcc,13.43 +7,Tetra,allKp,DMol3,Rh,LDA,13.428896451623096,3.1856689517411105e-05,21.0,1.0,0.0007710862711400005,0.0007710862711400005,v0,fcc,13.429 +8,Tetra,allKp,DMol3,Rh,LDA,13.428896451623096,3.1856689517411105e-05,23.0,1.0,0.005239063235307137,0.005239063235307137,v0,fcc,13.4296 +9,Tetra,allKp,DMol3,Rh,LDA,13.428896451623096,3.1856689517411105e-05,25.0,1.0,0.001515749098498985,0.001515749098498985,v0,fcc,13.4291 +10,Tetra,allKp,DMol3,Rh,LDA,13.428896451623096,3.1856689517411105e-05,27.0,1.0,0.0022075650383091673,-0.0022075650383091673,v0,fcc,13.4286 +11,Tetra,allKp,DMol3,Rh,LDA,13.428896451623096,3.1856689517411105e-05,29.0,1.0,2.6423443781015602e-05,2.6423443781015602e-05,v0,fcc,13.4289 +12,Tetra,allKp,DMol3,Rh,LDA,13.428896451623096,3.1856689517411105e-05,31.0,1.0,0.0007710862711400005,0.0007710862711400005,v0,fcc,13.429 +13,Tetra,allKp,DMol3,Rh,LDA,13.428896451623096,3.1856689517411105e-05,33.0,1.0,0.0007182393835779693,-0.0007182393835779693,v0,fcc,13.4288 +14,Tetra,allKp,DMol3,Rh,LDA,13.428896451623096,3.1856689517411105e-05,35.0,1.0,0.0007710862711400005,0.0007710862711400005,v0,fcc,13.429 +15,Tetra,allKp,DMol3,Rh,LDA,13.428896451623096,3.1856689517411105e-05,37.0,1.0,0.00226041192585797,0.00226041192585797,v0,fcc,13.4292 +16,Tetra,allKp,DMol3,Rh,LDA,13.428896451623096,3.1856689517411105e-05,39.0,1.0,0.0007182393835779693,-0.0007182393835779693,v0,fcc,13.4288 +17,Tetra,allKp,DMol3,Rh,LDA,13.428896451623096,3.1856689517411105e-05,41.0,1.0,0.0007710862711400005,0.0007710862711400005,v0,fcc,13.429 +18,Tetra,allKp,DMol3,Rh,LDA,13.428896451623096,3.1856689517411105e-05,43.0,1.0,0.001515749098498985,0.001515749098498985,v0,fcc,13.4291 +19,Tetra,allKp,DMol3,Rh,LDA,13.428896451623096,3.1856689517411105e-05,45.0,1.0,0.0007182393835779693,-0.0007182393835779693,v0,fcc,13.4288 +20,Tetra,allKp,DMol3,Rh,LDA,13.428896451623096,3.1856689517411105e-05,47.0,1.0,2.6423443781015602e-05,2.6423443781015602e-05,v0,fcc,13.4289 +21,Tetra,allKp,DMol3,Rh,LDA,13.428896451623096,3.1856689517411105e-05,49.0,1.0,0.001515749098498985,0.001515749098498985,v0,fcc,13.4291 +22,Tetra,allKp,DMol3,Rh,LDA,13.428896451623096,3.1856689517411105e-05,51.0,1.0,2.6423443781015602e-05,2.6423443781015602e-05,v0,fcc,13.4289 +23,Tetra,allKp,DMol3,Rh,LDA,13.428896451623096,3.1856689517411105e-05,53.0,1.0,2.6423443781015602e-05,2.6423443781015602e-05,v0,fcc,13.4289 +24,Tetra,allKp,DMol3,Rh,LDA,13.428896451623096,3.1856689517411105e-05,55.0,1.0,0.0007710862711400005,0.0007710862711400005,v0,fcc,13.429 +25,Tetra,allKp,DMol3,Rh,LDA,13.428896451623096,3.1856689517411105e-05,57.0,1.0,2.6423443781015602e-05,2.6423443781015602e-05,v0,fcc,13.4289 +26,Tetra,allKp,DMol3,Rh,LDA,13.428896451623096,3.1856689517411105e-05,59.0,1.0,2.6423443781015602e-05,2.6423443781015602e-05,v0,fcc,13.4289 +0,Tetra,allKp,DMol3,Rh,LDA,5.14530722454717,0.000408495677535077,7.0,1.0,1.1709849931873102,1.1709849931873102,dB,fcc,5.205558 +1,Tetra,allKp,DMol3,Rh,LDA,5.14530722454717,0.000408495677535077,9.0,1.0,0.8297225722335128,0.8297225722335128,dB,fcc,5.187999 +2,Tetra,allKp,DMol3,Rh,LDA,5.14530722454717,0.000408495677535077,11.0,1.0,0.6769620147588961,0.6769620147588961,dB,fcc,5.180139 +3,Tetra,allKp,DMol3,Rh,LDA,5.14530722454717,0.000408495677535077,13.0,1.0,0.08834798884589944,0.08834798884589944,dB,fcc,5.149853 +4,Tetra,allKp,DMol3,Rh,LDA,5.14530722454717,0.000408495677535077,15.0,1.0,0.06471480336381492,0.06471480336381492,dB,fcc,5.148637 +5,Tetra,allKp,DMol3,Rh,LDA,5.14530722454717,0.000408495677535077,17.0,1.0,0.31734207180615703,-0.31734207180615703,dB,fcc,5.128979 +6,Tetra,allKp,DMol3,Rh,LDA,5.14530722454717,0.000408495677535077,19.0,1.0,0.047698309159495564,-0.047698309159495564,dB,fcc,5.142853 +7,Tetra,allKp,DMol3,Rh,LDA,5.14530722454717,0.000408495677535077,21.0,1.0,0.04629024757679672,0.04629024757679672,dB,fcc,5.147689 +8,Tetra,allKp,DMol3,Rh,LDA,5.14530722454717,0.000408495677535077,23.0,1.0,0.04385014244448335,-0.04385014244448335,dB,fcc,5.143051 +9,Tetra,allKp,DMol3,Rh,LDA,5.14530722454717,0.000408495677535077,25.0,1.0,0.03748610857731767,0.03748610857731767,dB,fcc,5.147236 +10,Tetra,allKp,DMol3,Rh,LDA,5.14530722454717,0.000408495677535077,27.0,1.0,0.06547277559556157,0.06547277559556157,dB,fcc,5.148676 +11,Tetra,allKp,DMol3,Rh,LDA,5.14530722454717,0.000408495677535077,29.0,1.0,0.043724803100127684,0.043724803100127684,dB,fcc,5.147557 +12,Tetra,allKp,DMol3,Rh,LDA,5.14530722454717,0.000408495677535077,31.0,1.0,0.03612564559726355,0.03612564559726355,dB,fcc,5.147166 +13,Tetra,allKp,DMol3,Rh,LDA,5.14530722454717,0.000408495677535077,33.0,1.0,0.08891160922334279,0.08891160922334279,dB,fcc,5.149882 +14,Tetra,allKp,DMol3,Rh,LDA,5.14530722454717,0.000408495677535077,35.0,1.0,0.062149358887145865,0.062149358887145865,dB,fcc,5.148505 +15,Tetra,allKp,DMol3,Rh,LDA,5.14530722454717,0.000408495677535077,37.0,1.0,0.004115895195136185,0.004115895195136185,dB,fcc,5.145519 +16,Tetra,allKp,DMol3,Rh,LDA,5.14530722454717,0.000408495677535077,39.0,1.0,0.02778795104806756,0.02778795104806756,dB,fcc,5.146737 +17,Tetra,allKp,DMol3,Rh,LDA,5.14530722454717,0.000408495677535077,41.0,1.0,0.014047274949536458,0.014047274949536458,dB,fcc,5.1460300000000005 +18,Tetra,allKp,DMol3,Rh,LDA,5.14530722454717,0.000408495677535077,43.0,1.0,0.025125330644255487,0.025125330644255487,dB,fcc,5.1466 +19,Tetra,allKp,DMol3,Rh,LDA,5.14530722454717,0.000408495677535077,45.0,1.0,0.022890284319879627,0.022890284319879627,dB,fcc,5.146485 +20,Tetra,allKp,DMol3,Rh,LDA,5.14530722454717,0.000408495677535077,47.0,1.0,0.02403696026021564,0.02403696026021564,dB,fcc,5.1465440000000005 +21,Tetra,allKp,DMol3,Rh,LDA,5.14530722454717,0.000408495677535077,49.0,1.0,0.030653651537946282,-0.030653651537946282,dB,fcc,5.1437300000000015 +22,Tetra,allKp,DMol3,Rh,LDA,5.14530722454717,0.000408495677535077,51.0,1.0,0.017642784253949183,0.017642784253949183,dB,fcc,5.146215 +23,Tetra,allKp,DMol3,Rh,LDA,5.14530722454717,0.000408495677535077,53.0,1.0,0.028040608458649776,0.028040608458649776,dB,fcc,5.14675 +24,Tetra,allKp,DMol3,Rh,LDA,5.14530722454717,0.000408495677535077,55.0,1.0,0.017010151366558198,-0.017010151366558198,dB,fcc,5.144432 +25,Tetra,allKp,DMol3,Rh,LDA,5.14530722454717,0.000408495677535077,57.0,1.0,0.013755747168090122,0.013755747168090122,dB,fcc,5.146015 +26,Tetra,allKp,DMol3,Rh,LDA,5.14530722454717,0.000408495677535077,59.0,1.0,0.007497617459830802,0.007497617459830802,dB,fcc,5.145693 +0,Tetra,allKp,DMol3,Ru,LDA,348.103261876256,0.0028170006240091,7.0,1.0,0.3027980463540391,-0.3027980463540391,B,hcp,347.049212 +1,Tetra,allKp,DMol3,Ru,LDA,348.103261876256,0.0028170006240091,9.0,1.0,0.07850346540019901,0.07850346540019901,B,hcp,348.376535 +2,Tetra,allKp,DMol3,Ru,LDA,348.103261876256,0.0028170006240091,11.0,1.0,0.12003912904803235,0.12003912904803235,B,hcp,348.52112200000005 +3,Tetra,allKp,DMol3,Ru,LDA,348.103261876256,0.0028170006240091,13.0,1.0,0.10703171071934406,-0.10703171071934406,B,hcp,347.730681 +4,Tetra,allKp,DMol3,Ru,LDA,348.103261876256,0.0028170006240091,15.0,1.0,0.00672153318239524,-0.00672153318239524,B,hcp,348.079864 +5,Tetra,allKp,DMol3,Ru,LDA,348.103261876256,0.0028170006240091,17.0,1.0,0.00805052029473702,0.00805052029473702,B,hcp,348.131286 +6,Tetra,allKp,DMol3,Ru,LDA,348.103261876256,0.0028170006240091,19.0,1.0,0.02153093189991833,-0.02153093189991833,B,hcp,348.028312 +7,Tetra,allKp,DMol3,Ru,LDA,348.103261876256,0.0028170006240091,21.0,1.0,0.02086618662074932,-0.02086618662074932,B,hcp,348.030626 +8,Tetra,allKp,DMol3,Ru,LDA,348.103261876256,0.0028170006240091,23.0,1.0,0.0009229664320492768,-0.0009229664320492768,B,hcp,348.100049 +9,Tetra,allKp,DMol3,Ru,LDA,348.103261876256,0.0028170006240091,25.0,1.0,0.0069126395467502535,0.0069126395467502535,B,hcp,348.127325 +10,Tetra,allKp,DMol3,Ru,LDA,348.103261876256,0.0028170006240091,27.0,1.0,0.011514363881559663,-0.011514363881559663,B,hcp,348.06318 +11,Tetra,allKp,DMol3,Ru,LDA,348.103261876256,0.0028170006240091,29.0,1.0,0.0022059901716048576,0.0022059901716048576,B,hcp,348.110941 +12,Tetra,allKp,DMol3,Ru,LDA,348.103261876256,0.0028170006240091,31.0,1.0,0.000637706249584506,-0.000637706249584506,B,hcp,348.101042 +13,Tetra,allKp,DMol3,Ru,LDA,348.103261876256,0.0028170006240091,33.0,1.0,0.0018491283940520519,-0.0018491283940520519,B,hcp,348.096825 +14,Tetra,allKp,DMol3,Ru,LDA,348.103261876256,0.0028170006240091,35.0,1.0,0.0029726455880410914,-0.0029726455880410914,B,hcp,348.092914 +15,Tetra,allKp,DMol3,Ru,LDA,348.103261876256,0.0028170006240091,37.0,1.0,0.00013871638358063328,-0.00013871638358063328,B,hcp,348.102779 +16,Tetra,allKp,DMol3,Ru,LDA,348.103261876256,0.0028170006240091,39.0,1.0,0.000986237165804913,0.000986237165804913,B,hcp,348.106695 +17,Tetra,allKp,DMol3,Ru,LDA,348.103261876256,0.0028170006240091,41.0,1.0,0.004154766082354578,-0.004154766082354578,B,hcp,348.088799 +18,Tetra,allKp,DMol3,Ru,LDA,348.103261876256,0.0028170006240091,43.0,1.0,0.002641422032773793,-0.002641422032773793,B,hcp,348.094067 +19,Tetra,allKp,DMol3,Ru,LDA,348.103261876256,0.0028170006240091,45.0,1.0,0.00014072728113574294,-0.00014072728113574294,B,hcp,348.102772 +20,Tetra,allKp,DMol3,Ru,LDA,348.103261876256,0.0028170006240091,47.0,1.0,0.0021183013960432862,-0.0021183013960432862,B,hcp,348.095888 +21,Tetra,allKp,DMol3,Ru,LDA,348.103261876256,0.0028170006240091,49.0,1.0,0.003677034276267997,-0.003677034276267997,B,hcp,348.090462 +22,Tetra,allKp,DMol3,Ru,LDA,348.103261876256,0.0028170006240091,51.0,1.0,0.0015908716931069288,-0.0015908716931069288,B,hcp,348.097724 +23,Tetra,allKp,DMol3,Ru,LDA,348.103261876256,0.0028170006240091,53.0,1.0,0.0011706651991899562,0.0011706651991899562,B,hcp,348.1073370000001 +24,Tetra,allKp,DMol3,Ru,LDA,348.103261876256,0.0028170006240091,55.0,1.0,0.003634805427512716,-0.003634805427512716,B,hcp,348.090609 +25,Tetra,allKp,DMol3,Ru,LDA,348.103261876256,0.0028170006240091,57.0,1.0,0.0004102586503523159,0.0004102586503523159,B,hcp,348.10469 +26,Tetra,allKp,DMol3,Ru,LDA,348.103261876256,0.0028170006240091,59.0,1.0,0.00015767627486351299,-0.00015767627486351299,B,hcp,348.102713 +0,Tetra,allKp,DMol3,Ru,LDA,8.272627487076619,6.754817941015701e-06,7.0,1.0,0.12458572490397796,0.12458572490397796,E0,hcp,8.282934 +1,Tetra,allKp,DMol3,Ru,LDA,8.272627487076619,6.754817941015701e-06,9.0,1.0,0.023251223140717186,-0.023251223140717186,E0,hcp,8.270703999999999 +2,Tetra,allKp,DMol3,Ru,LDA,8.272627487076619,6.754817941015701e-06,11.0,1.0,0.0023509710418284204,-0.0023509710418284204,E0,hcp,8.272433 +3,Tetra,allKp,DMol3,Ru,LDA,8.272627487076619,6.754817941015701e-06,13.0,1.0,0.0371528021560521,0.0371528021560521,E0,hcp,8.275701 +4,Tetra,allKp,DMol3,Ru,LDA,8.272627487076619,6.754817941015701e-06,15.0,1.0,0.0070774016784222816,-0.0070774016784222816,E0,hcp,8.272041999999999 +5,Tetra,allKp,DMol3,Ru,LDA,8.272627487076619,6.754817941015701e-06,17.0,1.0,0.010970068757471104,0.010970068757471104,E0,hcp,8.273535 +6,Tetra,allKp,DMol3,Ru,LDA,8.272627487076619,6.754817941015701e-06,19.0,1.0,0.003076566952634613,0.003076566952634613,E0,hcp,8.272882000000001 +7,Tetra,allKp,DMol3,Ru,LDA,8.272627487076619,6.754817941015701e-06,21.0,1.0,0.003233711705247505,0.003233711705247505,E0,hcp,8.272895 +8,Tetra,allKp,DMol3,Ru,LDA,8.272627487076619,6.754817941015701e-06,23.0,1.0,0.0006589553738227902,0.0006589553738227902,E0,hcp,8.272682000000001 +9,Tetra,allKp,DMol3,Ru,LDA,8.272627487076619,6.754817941015701e-06,25.0,1.0,0.0008641399208518488,-0.0008641399208518488,E0,hcp,8.272556 +10,Tetra,allKp,DMol3,Ru,LDA,8.272627487076619,6.754817941015701e-06,27.0,1.0,0.0044425174946534154,0.0044425174946534154,E0,hcp,8.272995 +11,Tetra,allKp,DMol3,Ru,LDA,8.272627487076619,6.754817941015701e-06,29.0,1.0,0.0012388697155672518,-0.0012388697155672518,E0,hcp,8.272525 +12,Tetra,allKp,DMol3,Ru,LDA,8.272627487076619,6.754817941015701e-06,31.0,1.0,0.0007798359527376139,0.0007798359527376139,E0,hcp,8.272692 +13,Tetra,allKp,DMol3,Ru,LDA,8.272627487076619,6.754817941015701e-06,33.0,1.0,0.0007556598369460603,0.0007556598369460603,E0,hcp,8.272689999999999 +14,Tetra,allKp,DMol3,Ru,LDA,8.272627487076619,6.754817941015701e-06,35.0,1.0,0.0004776345053968727,0.0004776345053968727,E0,hcp,8.272667 +15,Tetra,allKp,DMol3,Ru,LDA,8.272627487076619,6.754817941015701e-06,37.0,1.0,0.0007193956632694657,0.0007193956632694657,E0,hcp,8.272687 +16,Tetra,allKp,DMol3,Ru,LDA,8.272627487076619,6.754817941015701e-06,39.0,1.0,0.0001388564471911237,-0.0001388564471911237,E0,hcp,8.272616000000001 +17,Tetra,allKp,DMol3,Ru,LDA,8.272627487076619,6.754817941015701e-06,41.0,1.0,0.0009490687632570183,0.0009490687632570183,E0,hcp,8.272706 +18,Tetra,allKp,DMol3,Ru,LDA,8.272627487076619,6.754817941015701e-06,43.0,1.0,3.0063926161340386e-05,-3.0063926161340386e-05,E0,hcp,8.272625 +19,Tetra,allKp,DMol3,Ru,LDA,8.272627487076619,6.754817941015701e-06,45.0,1.0,0.0002237852896177661,0.0002237852896177661,E0,hcp,8.272646 +20,Tetra,allKp,DMol3,Ru,LDA,8.272627487076619,6.754817941015701e-06,47.0,1.0,0.00034466586855406273,0.00034466586855406273,E0,hcp,8.272656 +21,Tetra,allKp,DMol3,Ru,LDA,8.272627487076619,6.754817941015701e-06,49.0,1.0,0.00016334500014961783,0.00016334500014961783,E0,hcp,8.272641 +22,Tetra,allKp,DMol3,Ru,LDA,8.272627487076619,6.754817941015701e-06,51.0,1.0,0.0003930181001371704,0.0003930181001371704,E0,hcp,8.27266 +23,Tetra,allKp,DMol3,Ru,LDA,8.272627487076619,6.754817941015701e-06,53.0,1.0,7.84161577229754e-05,-7.84161577229754e-05,E0,hcp,8.272621000000001 +24,Tetra,allKp,DMol3,Ru,LDA,8.272627487076619,6.754817941015701e-06,55.0,1.0,0.00027213752120087384,0.00027213752120087384,E0,hcp,8.27265 +25,Tetra,allKp,DMol3,Ru,LDA,8.272627487076619,6.754817941015701e-06,57.0,1.0,9.081665279642892e-05,9.081665279642892e-05,E0,hcp,8.272635000000001 +26,Tetra,allKp,DMol3,Ru,LDA,8.272627487076619,6.754817941015701e-06,59.0,1.0,0.00010290471068146951,0.00010290471068146951,E0,hcp,8.272636 +0,Tetra,allKp,DMol3,Ru,LDA,13.350277522799196,2.29820778463843e-05,7.0,1.0,0.0473583952843438,0.0473583952843438,v0,hcp,13.3566 +1,Tetra,allKp,DMol3,Ru,LDA,13.350277522799196,2.29820778463843e-05,9.0,1.0,0.021890759917254667,0.021890759917254667,v0,hcp,13.3532 +2,Tetra,allKp,DMol3,Ru,LDA,13.350277522799196,2.29820778463843e-05,11.0,1.0,0.006909797936626535,0.006909797936626535,v0,hcp,13.3512 +3,Tetra,allKp,DMol3,Ru,LDA,13.350277522799196,2.29820778463843e-05,13.0,1.0,0.006909797936626535,0.006909797936626535,v0,hcp,13.3512 +4,Tetra,allKp,DMol3,Ru,LDA,13.350277522799196,2.29820778463843e-05,15.0,1.0,0.005824019746911375,-0.005824019746911375,v0,hcp,13.3495 +5,Tetra,allKp,DMol3,Ru,LDA,13.350277522799196,2.29820778463843e-05,17.0,1.0,0.009156942233716762,0.009156942233716762,v0,hcp,13.3515 +6,Tetra,allKp,DMol3,Ru,LDA,13.350277522799196,2.29820778463843e-05,19.0,1.0,0.00241550934243277,0.00241550934243277,v0,hcp,13.3506 +7,Tetra,allKp,DMol3,Ru,LDA,13.350277522799196,2.29820778463843e-05,21.0,1.0,0.0005806830537008412,-0.0005806830537008412,v0,hcp,13.3502 +8,Tetra,allKp,DMol3,Ru,LDA,13.350277522799196,2.29820778463843e-05,23.0,1.0,0.00016836504534254086,0.00016836504534254086,v0,hcp,13.3503 +9,Tetra,allKp,DMol3,Ru,LDA,13.350277522799196,2.29820778463843e-05,25.0,1.0,0.00016836504534254086,0.00016836504534254086,v0,hcp,13.3503 +10,Tetra,allKp,DMol3,Ru,LDA,13.350277522799196,2.29820778463843e-05,27.0,1.0,0.0009174131443726172,0.0009174131443726172,v0,hcp,13.3504 +11,Tetra,allKp,DMol3,Ru,LDA,13.350277522799196,2.29820778463843e-05,29.0,1.0,0.0013297311527309176,-0.0013297311527309176,v0,hcp,13.3501 +12,Tetra,allKp,DMol3,Ru,LDA,13.350277522799196,2.29820778463843e-05,31.0,1.0,0.00016836504534254086,0.00016836504534254086,v0,hcp,13.3503 +13,Tetra,allKp,DMol3,Ru,LDA,13.350277522799196,2.29820778463843e-05,33.0,1.0,0.0009174131443726172,0.0009174131443726172,v0,hcp,13.3504 +14,Tetra,allKp,DMol3,Ru,LDA,13.350277522799196,2.29820778463843e-05,35.0,1.0,0.0005806830537008412,-0.0005806830537008412,v0,hcp,13.3502 +15,Tetra,allKp,DMol3,Ru,LDA,13.350277522799196,2.29820778463843e-05,37.0,1.0,0.0005806830537008412,-0.0005806830537008412,v0,hcp,13.3502 +16,Tetra,allKp,DMol3,Ru,LDA,13.350277522799196,2.29820778463843e-05,39.0,1.0,0.00016836504534254086,0.00016836504534254086,v0,hcp,13.3503 +17,Tetra,allKp,DMol3,Ru,LDA,13.350277522799196,2.29820778463843e-05,41.0,1.0,0.00016836504534254086,0.00016836504534254086,v0,hcp,13.3503 +18,Tetra,allKp,DMol3,Ru,LDA,13.350277522799196,2.29820778463843e-05,43.0,1.0,0.0005806830537008412,-0.0005806830537008412,v0,hcp,13.3502 +19,Tetra,allKp,DMol3,Ru,LDA,13.350277522799196,2.29820778463843e-05,45.0,1.0,0.0005806830537008412,-0.0005806830537008412,v0,hcp,13.3502 +20,Tetra,allKp,DMol3,Ru,LDA,13.350277522799196,2.29820778463843e-05,47.0,1.0,0.00016836504534254086,0.00016836504534254086,v0,hcp,13.3503 +21,Tetra,allKp,DMol3,Ru,LDA,13.350277522799196,2.29820778463843e-05,49.0,1.0,0.0005806830537008412,-0.0005806830537008412,v0,hcp,13.3502 +22,Tetra,allKp,DMol3,Ru,LDA,13.350277522799196,2.29820778463843e-05,51.0,1.0,0.00016836504534254086,0.00016836504534254086,v0,hcp,13.3503 +23,Tetra,allKp,DMol3,Ru,LDA,13.350277522799196,2.29820778463843e-05,53.0,1.0,0.00016836504534254086,0.00016836504534254086,v0,hcp,13.3503 +24,Tetra,allKp,DMol3,Ru,LDA,13.350277522799196,2.29820778463843e-05,55.0,1.0,0.00016836504534254086,0.00016836504534254086,v0,hcp,13.3503 +25,Tetra,allKp,DMol3,Ru,LDA,13.350277522799196,2.29820778463843e-05,57.0,1.0,0.0005806830537008412,-0.0005806830537008412,v0,hcp,13.3502 +26,Tetra,allKp,DMol3,Ru,LDA,13.350277522799196,2.29820778463843e-05,59.0,1.0,0.00016836504534254086,0.00016836504534254086,v0,hcp,13.3503 +0,Tetra,allKp,DMol3,Ru,LDA,4.89421090175547,0.000230930354934303,7.0,1.0,0.11905702211116752,-0.11905702211116752,dB,hcp,4.8883839999999985 +1,Tetra,allKp,DMol3,Ru,LDA,4.89421090175547,0.000230930354934303,9.0,1.0,0.1589000129250792,-0.1589000129250792,dB,hcp,4.886434 +2,Tetra,allKp,DMol3,Ru,LDA,4.89421090175547,0.000230930354934303,11.0,1.0,0.04658765815982181,0.04658765815982181,dB,hcp,4.896491 +3,Tetra,allKp,DMol3,Ru,LDA,4.89421090175547,0.000230930354934303,13.0,1.0,0.15904303904595152,-0.15904303904595152,dB,hcp,4.8864269999999985 +4,Tetra,allKp,DMol3,Ru,LDA,4.89421090175547,0.000230930354934303,15.0,1.0,0.07633709130087997,0.07633709130087997,dB,hcp,4.897947 +5,Tetra,allKp,DMol3,Ru,LDA,4.89421090175547,0.000230930354934303,17.0,1.0,0.025109293002245767,-0.025109293002245767,dB,hcp,4.892982 +6,Tetra,allKp,DMol3,Ru,LDA,4.89421090175547,0.000230930354934303,19.0,1.0,0.11505229072677932,-0.11505229072677932,dB,hcp,4.88858 +7,Tetra,allKp,DMol3,Ru,LDA,4.89421090175547,0.000230930354934303,21.0,1.0,0.019351398285493912,0.019351398285493912,dB,hcp,4.895158 +8,Tetra,allKp,DMol3,Ru,LDA,4.89421090175547,0.000230930354934303,23.0,1.0,0.032775421344324686,0.032775421344324686,dB,hcp,4.895815 +9,Tetra,allKp,DMol3,Ru,LDA,4.89421090175547,0.000230930354934303,25.0,1.0,0.01728773568434675,0.01728773568434675,dB,hcp,4.895057 +10,Tetra,allKp,DMol3,Ru,LDA,4.89421090175547,0.000230930354934303,27.0,1.0,0.01597605356951154,-0.01597605356951154,dB,hcp,4.893429 +11,Tetra,allKp,DMol3,Ru,LDA,4.89421090175547,0.000230930354934303,29.0,1.0,0.018411512348340837,0.018411512348340837,dB,hcp,4.895112 +12,Tetra,allKp,DMol3,Ru,LDA,4.89421090175547,0.000230930354934303,31.0,1.0,0.020965550221021662,0.020965550221021662,dB,hcp,4.895237 +13,Tetra,allKp,DMol3,Ru,LDA,4.89421090175547,0.000230930354934303,33.0,1.0,0.0355910644317475,-0.0355910644317475,dB,hcp,4.892469 +14,Tetra,allKp,DMol3,Ru,LDA,4.89421090175547,0.000230930354934303,35.0,1.0,0.011566690849527174,0.011566690849527174,dB,hcp,4.894777 +15,Tetra,allKp,DMol3,Ru,LDA,4.89421090175547,0.000230930354934303,37.0,1.0,0.021435493189589132,0.021435493189589132,dB,hcp,4.89526 +16,Tetra,allKp,DMol3,Ru,LDA,4.89421090175547,0.000230930354934303,39.0,1.0,0.002878947358375929,-0.002878947358375929,dB,hcp,4.89407 +17,Tetra,allKp,DMol3,Ru,LDA,4.89421090175547,0.000230930354934303,41.0,1.0,0.014484495451871738,-0.014484495451871738,dB,hcp,4.893502 +18,Tetra,allKp,DMol3,Ru,LDA,4.89421090175547,0.000230930354934303,43.0,1.0,0.030507435713388462,0.030507435713388462,dB,hcp,4.895704 +19,Tetra,allKp,DMol3,Ru,LDA,4.89421090175547,0.000230930354934303,45.0,1.0,0.021578519310461432,0.021578519310461432,dB,hcp,4.895267 +20,Tetra,allKp,DMol3,Ru,LDA,4.89421090175547,0.000230930354934303,47.0,1.0,0.014688818481678946,-0.014688818481678946,dB,hcp,4.893492 +21,Tetra,allKp,DMol3,Ru,LDA,4.89421090175547,0.000230930354934303,49.0,1.0,0.009196543703687346,0.009196543703687346,dB,hcp,4.894661 +22,Tetra,allKp,DMol3,Ru,LDA,4.89421090175547,0.000230930354934303,51.0,1.0,0.010626804912392242,0.010626804912392242,dB,hcp,4.894731 +23,Tetra,allKp,DMol3,Ru,LDA,4.89421090175547,0.000230930354934303,53.0,1.0,0.0005292325155023063,-0.0005292325155023063,dB,hcp,4.894185 +24,Tetra,allKp,DMol3,Ru,LDA,4.89421090175547,0.000230930354934303,55.0,1.0,0.012012186791092016,-0.012012186791092016,dB,hcp,4.893623000000002 +25,Tetra,allKp,DMol3,Ru,LDA,4.89421090175547,0.000230930354934303,57.0,1.0,0.01001383582295247,0.01001383582295247,dB,hcp,4.894701 +26,Tetra,allKp,DMol3,Ru,LDA,4.89421090175547,0.000230930354934303,59.0,1.0,0.0010031902081061915,0.0010031902081061915,dB,hcp,4.89426 +0,Tetra,allKp,DMol3,Sc,LDA,58.156521080007494,0.0007343495383479573,7.0,1.0,0.34002707919968983,0.34002707919968983,B,hcp,58.354269 +1,Tetra,allKp,DMol3,Sc,LDA,58.156521080007494,0.0007343495383479573,9.0,1.0,0.12089602109415593,0.12089602109415593,B,hcp,58.22683000000001 +2,Tetra,allKp,DMol3,Sc,LDA,58.156521080007494,0.0007343495383479573,11.0,1.0,0.2946890852648058,0.2946890852648058,B,hcp,58.327902 +3,Tetra,allKp,DMol3,Sc,LDA,58.156521080007494,0.0007343495383479573,13.0,1.0,0.028001881285352668,0.028001881285352668,B,hcp,58.17280600000001 +4,Tetra,allKp,DMol3,Sc,LDA,58.156521080007494,0.0007343495383479573,15.0,1.0,0.03915825703564183,-0.03915825703564183,B,hcp,58.133748 +5,Tetra,allKp,DMol3,Sc,LDA,58.156521080007494,0.0007343495383479573,17.0,1.0,0.026612802348007863,-0.026612802348007863,B,hcp,58.141044 +6,Tetra,allKp,DMol3,Sc,LDA,58.156521080007494,0.0007343495383479573,19.0,1.0,0.061252082046802575,-0.061252082046802575,B,hcp,58.120899 +7,Tetra,allKp,DMol3,Sc,LDA,58.156521080007494,0.0007343495383479573,21.0,1.0,0.011618507893923082,0.011618507893923082,B,hcp,58.16327800000001 +8,Tetra,allKp,DMol3,Sc,LDA,58.156521080007494,0.0007343495383479573,23.0,1.0,0.020767954767945657,0.020767954767945657,B,hcp,58.168599 +9,Tetra,allKp,DMol3,Sc,LDA,58.156521080007494,0.0007343495383479573,25.0,1.0,0.014999315374266329,-0.014999315374266329,B,hcp,58.147798 +10,Tetra,allKp,DMol3,Sc,LDA,58.156521080007494,0.0007343495383479573,27.0,1.0,0.0018448833812227496,0.0018448833812227496,B,hcp,58.157594 +11,Tetra,allKp,DMol3,Sc,LDA,58.156521080007494,0.0007343495383479573,29.0,1.0,0.012026028831553518,0.012026028831553518,B,hcp,58.163515 +12,Tetra,allKp,DMol3,Sc,LDA,58.156521080007494,0.0007343495383479573,31.0,1.0,0.0028060825548127844,0.0028060825548127844,B,hcp,58.15815300000001 +13,Tetra,allKp,DMol3,Sc,LDA,58.156521080007494,0.0007343495383479573,33.0,1.0,0.00925103480672356,-0.00925103480672356,B,hcp,58.151141 +14,Tetra,allKp,DMol3,Sc,LDA,58.156521080007494,0.0007343495383479573,35.0,1.0,0.001623343332717393,-0.001623343332717393,B,hcp,58.155577 +15,Tetra,allKp,DMol3,Sc,LDA,58.156521080007494,0.0007343495383479573,37.0,1.0,0.0004334509747448545,-0.0004334509747448545,B,hcp,58.156269 +16,Tetra,allKp,DMol3,Sc,LDA,58.156521080007494,0.0007343495383479573,39.0,1.0,0.001623343332717393,-0.001623343332717393,B,hcp,58.155577 +17,Tetra,allKp,DMol3,Sc,LDA,58.156521080007494,0.0007343495383479573,41.0,1.0,0.0005982476015389048,0.0005982476015389048,B,hcp,58.15686899999999 +18,Tetra,allKp,DMol3,Sc,LDA,58.156521080007494,0.0007343495383479573,43.0,1.0,0.0015989952205511338,0.0015989952205511338,B,hcp,58.157451 +19,Tetra,allKp,DMol3,Sc,LDA,58.156521080007494,0.0007343495383479573,45.0,1.0,0.0014531130676323446,-0.0014531130676323446,B,hcp,58.155676 +20,Tetra,allKp,DMol3,Sc,LDA,58.156521080007494,0.0007343495383479573,47.0,1.0,0.0014531130676323446,-0.0014531130676323446,B,hcp,58.155676 +21,Tetra,allKp,DMol3,Sc,LDA,58.156521080007494,0.0007343495383479573,49.0,1.0,0.0019171022815637128,0.0019171022815637128,B,hcp,58.157636 +22,Tetra,allKp,DMol3,Sc,LDA,58.156521080007494,0.0007343495383479573,51.0,1.0,0.0005982476015389048,0.0005982476015389048,B,hcp,58.15686899999999 +23,Tetra,allKp,DMol3,Sc,LDA,58.156521080007494,0.0007343495383479573,53.0,1.0,0.0037228499354492843,-0.0037228499354492843,B,hcp,58.15435600000001 +24,Tetra,allKp,DMol3,Sc,LDA,58.156521080007494,0.0007343495383479573,55.0,1.0,0.0019171022815637128,0.0019171022815637128,B,hcp,58.157636 +25,Tetra,allKp,DMol3,Sc,LDA,58.156521080007494,0.0007343495383479573,57.0,1.0,0.0037228499354492843,-0.0037228499354492843,B,hcp,58.15435600000001 +26,Tetra,allKp,DMol3,Sc,LDA,58.156521080007494,0.0007343495383479573,59.0,1.0,0.0019171022815637128,0.0019171022815637128,B,hcp,58.157636 +0,Tetra,allKp,DMol3,Sc,LDA,6.6824679138878,3.30131500899962e-07,7.0,1.0,0.030212099987849364,-0.030212099987849364,E0,hcp,6.680449 +1,Tetra,allKp,DMol3,Sc,LDA,6.6824679138878,3.30131500899962e-07,9.0,1.0,0.003186156529940837,-0.003186156529940837,E0,hcp,6.6822550000000005 +2,Tetra,allKp,DMol3,Sc,LDA,6.6824679138878,3.30131500899962e-07,11.0,1.0,0.0027397978495244525,0.0027397978495244525,E0,hcp,6.682651 +3,Tetra,allKp,DMol3,Sc,LDA,6.6824679138878,3.30131500899962e-07,13.0,1.0,0.0007644797230360227,0.0007644797230360227,E0,hcp,6.682519 +4,Tetra,allKp,DMol3,Sc,LDA,6.6824679138878,3.30131500899962e-07,15.0,1.0,0.0003305083164508633,0.0003305083164508633,E0,hcp,6.68249 +5,Tetra,allKp,DMol3,Sc,LDA,6.6824679138878,3.30131500899962e-07,17.0,1.0,0.0016174580049163687,0.0016174580049163687,E0,hcp,6.682575999999999 +6,Tetra,allKp,DMol3,Sc,LDA,6.6824679138878,3.30131500899962e-07,19.0,1.0,0.001063770348263959,0.001063770348263959,E0,hcp,6.682539 +7,Tetra,allKp,DMol3,Sc,LDA,6.6824679138878,3.30131500899962e-07,21.0,1.0,0.0001060403475398795,0.0001060403475398795,E0,hcp,6.682475 +8,Tetra,allKp,DMol3,Sc,LDA,6.6824679138878,3.30131500899962e-07,23.0,1.0,0.0001060403475398795,0.0001060403475398795,E0,hcp,6.682475 +9,Tetra,allKp,DMol3,Sc,LDA,6.6824679138878,3.30131500899962e-07,25.0,1.0,0.0003754019102277436,0.0003754019102277436,E0,hcp,6.682492999999999 +10,Tetra,allKp,DMol3,Sc,LDA,6.6824679138878,3.30131500899962e-07,27.0,1.0,0.00016589847256685914,0.00016589847256685914,E0,hcp,6.682478999999999 +11,Tetra,allKp,DMol3,Sc,LDA,6.6824679138878,3.30131500899962e-07,29.0,1.0,1.3675902553953226e-05,-1.3675902553953226e-05,E0,hcp,6.682467 +12,Tetra,allKp,DMol3,Sc,LDA,6.6824679138878,3.30131500899962e-07,31.0,1.0,6.114675374970805e-05,6.114675374970805e-05,E0,hcp,6.682472 +13,Tetra,allKp,DMol3,Sc,LDA,6.6824679138878,3.30131500899962e-07,33.0,1.0,0.00016589847256685914,0.00016589847256685914,E0,hcp,6.682478999999999 +14,Tetra,allKp,DMol3,Sc,LDA,6.6824679138878,3.30131500899962e-07,35.0,1.0,6.114675374970805e-05,6.114675374970805e-05,E0,hcp,6.682472 +15,Tetra,allKp,DMol3,Sc,LDA,6.6824679138878,3.30131500899962e-07,37.0,1.0,3.1217691222927064e-05,3.1217691222927064e-05,E0,hcp,6.68247 +16,Tetra,allKp,DMol3,Sc,LDA,6.6824679138878,3.30131500899962e-07,39.0,1.0,6.114675374970805e-05,6.114675374970805e-05,E0,hcp,6.682472 +17,Tetra,allKp,DMol3,Sc,LDA,6.6824679138878,3.30131500899962e-07,41.0,1.0,4.618222249960872e-05,4.618222249960872e-05,E0,hcp,6.6824710000000005 +18,Tetra,allKp,DMol3,Sc,LDA,6.6824679138878,3.30131500899962e-07,43.0,1.0,3.1217691222927064e-05,3.1217691222927064e-05,E0,hcp,6.68247 +19,Tetra,allKp,DMol3,Sc,LDA,6.6824679138878,3.30131500899962e-07,45.0,1.0,4.618222249960872e-05,4.618222249960872e-05,E0,hcp,6.6824710000000005 +20,Tetra,allKp,DMol3,Sc,LDA,6.6824679138878,3.30131500899962e-07,47.0,1.0,4.618222249960872e-05,4.618222249960872e-05,E0,hcp,6.6824710000000005 +21,Tetra,allKp,DMol3,Sc,LDA,6.6824679138878,3.30131500899962e-07,49.0,1.0,1.6253159972827748e-05,1.6253159972827748e-05,E0,hcp,6.682469 +22,Tetra,allKp,DMol3,Sc,LDA,6.6824679138878,3.30131500899962e-07,51.0,1.0,4.618222249960872e-05,4.618222249960872e-05,E0,hcp,6.6824710000000005 +23,Tetra,allKp,DMol3,Sc,LDA,6.6824679138878,3.30131500899962e-07,53.0,1.0,1.6253159972827748e-05,1.6253159972827748e-05,E0,hcp,6.682469 +24,Tetra,allKp,DMol3,Sc,LDA,6.6824679138878,3.30131500899962e-07,55.0,1.0,1.6253159972827748e-05,1.6253159972827748e-05,E0,hcp,6.682469 +25,Tetra,allKp,DMol3,Sc,LDA,6.6824679138878,3.30131500899962e-07,57.0,1.0,1.6253159972827748e-05,1.6253159972827748e-05,E0,hcp,6.682469 +26,Tetra,allKp,DMol3,Sc,LDA,6.6824679138878,3.30131500899962e-07,59.0,1.0,1.6253159972827748e-05,1.6253159972827748e-05,E0,hcp,6.682469 +0,Tetra,allKp,DMol3,Sc,LDA,22.8671654177872,2.7499869297790888e-05,7.0,1.0,0.026524572138181057,-0.026524572138181057,v0,hcp,22.8611 +1,Tetra,allKp,DMol3,Sc,LDA,22.8671654177872,2.7499869297790888e-05,9.0,1.0,0.053200375144596176,-0.053200375144596176,v0,hcp,22.855 +2,Tetra,allKp,DMol3,Sc,LDA,22.8671654177872,2.7499869297790888e-05,11.0,1.0,0.046068596698950366,0.046068596698950366,v0,hcp,22.8777 +3,Tetra,allKp,DMol3,Sc,LDA,22.8671654177872,2.7499869297790888e-05,13.0,1.0,0.016768944216485008,0.016768944216485008,v0,hcp,22.871 +4,Tetra,allKp,DMol3,Sc,LDA,22.8671654177872,2.7499869297790888e-05,15.0,1.0,0.005533776329856705,-0.005533776329856705,v0,hcp,22.8659 +5,Tetra,allKp,DMol3,Sc,LDA,22.8671654177872,2.7499869297790888e-05,17.0,1.0,0.003212388590274558,0.003212388590274558,v0,hcp,22.8679 +6,Tetra,allKp,DMol3,Sc,LDA,22.8671654177872,2.7499869297790888e-05,19.0,1.0,0.003212388590274558,0.003212388590274558,v0,hcp,22.8679 +7,Tetra,allKp,DMol3,Sc,LDA,22.8671654177872,2.7499869297790888e-05,21.0,1.0,0.0019004638522571995,0.0019004638522571995,v0,hcp,22.8676 +8,Tetra,allKp,DMol3,Sc,LDA,22.8671654177872,2.7499869297790888e-05,23.0,1.0,0.00028607737777173233,-0.00028607737777173233,v0,hcp,22.8671 +9,Tetra,allKp,DMol3,Sc,LDA,22.8671654177872,2.7499869297790888e-05,25.0,1.0,0.00015123086823405402,0.00015123086823405402,v0,hcp,22.8672 +10,Tetra,allKp,DMol3,Sc,LDA,22.8671654177872,2.7499869297790888e-05,27.0,1.0,0.0019004638522571995,0.0019004638522571995,v0,hcp,22.8676 +11,Tetra,allKp,DMol3,Sc,LDA,22.8671654177872,2.7499869297790888e-05,29.0,1.0,0.0005885391142398404,0.0005885391142398404,v0,hcp,22.8673 +12,Tetra,allKp,DMol3,Sc,LDA,22.8671654177872,2.7499869297790888e-05,31.0,1.0,0.0010258473602456268,0.0010258473602456268,v0,hcp,22.8674 +13,Tetra,allKp,DMol3,Sc,LDA,22.8671654177872,2.7499869297790888e-05,33.0,1.0,0.002337772098262985,0.002337772098262985,v0,hcp,22.8677 +14,Tetra,allKp,DMol3,Sc,LDA,22.8671654177872,2.7499869297790888e-05,35.0,1.0,0.0005885391142398404,0.0005885391142398404,v0,hcp,22.8673 +15,Tetra,allKp,DMol3,Sc,LDA,22.8671654177872,2.7499869297790888e-05,37.0,1.0,0.00015123086823405402,0.00015123086823405402,v0,hcp,22.8672 +16,Tetra,allKp,DMol3,Sc,LDA,22.8671654177872,2.7499869297790888e-05,39.0,1.0,0.0005885391142398404,0.0005885391142398404,v0,hcp,22.8673 +17,Tetra,allKp,DMol3,Sc,LDA,22.8671654177872,2.7499869297790888e-05,41.0,1.0,0.0010258473602456268,0.0010258473602456268,v0,hcp,22.8674 +18,Tetra,allKp,DMol3,Sc,LDA,22.8671654177872,2.7499869297790888e-05,43.0,1.0,0.0005885391142398404,0.0005885391142398404,v0,hcp,22.8673 +19,Tetra,allKp,DMol3,Sc,LDA,22.8671654177872,2.7499869297790888e-05,45.0,1.0,0.00015123086823405402,0.00015123086823405402,v0,hcp,22.8672 +20,Tetra,allKp,DMol3,Sc,LDA,22.8671654177872,2.7499869297790888e-05,47.0,1.0,0.00015123086823405402,0.00015123086823405402,v0,hcp,22.8672 +21,Tetra,allKp,DMol3,Sc,LDA,22.8671654177872,2.7499869297790888e-05,49.0,1.0,0.00015123086823405402,0.00015123086823405402,v0,hcp,22.8672 +22,Tetra,allKp,DMol3,Sc,LDA,22.8671654177872,2.7499869297790888e-05,51.0,1.0,0.0010258473602456268,0.0010258473602456268,v0,hcp,22.8674 +23,Tetra,allKp,DMol3,Sc,LDA,22.8671654177872,2.7499869297790888e-05,53.0,1.0,0.00015123086823405402,0.00015123086823405402,v0,hcp,22.8672 +24,Tetra,allKp,DMol3,Sc,LDA,22.8671654177872,2.7499869297790888e-05,55.0,1.0,0.00015123086823405402,0.00015123086823405402,v0,hcp,22.8672 +25,Tetra,allKp,DMol3,Sc,LDA,22.8671654177872,2.7499869297790888e-05,57.0,1.0,0.00015123086823405402,0.00015123086823405402,v0,hcp,22.8672 +26,Tetra,allKp,DMol3,Sc,LDA,22.8671654177872,2.7499869297790888e-05,59.0,1.0,0.00015123086823405402,0.00015123086823405402,v0,hcp,22.8672 +0,Tetra,allKp,DMol3,Sc,LDA,3.7576730789171897,0.000456718498926886,7.0,1.0,4.000935572620714,-4.000935572620714,dB,hcp,3.607331 +1,Tetra,allKp,DMol3,Sc,LDA,3.7576730789171897,0.000456718498926886,9.0,1.0,1.7528379850912947,1.7528379850912947,dB,hcp,3.823539 +2,Tetra,allKp,DMol3,Sc,LDA,3.7576730789171897,0.000456718498926886,11.0,1.0,0.4464752139114884,-0.4464752139114884,dB,hcp,3.740896 +3,Tetra,allKp,DMol3,Sc,LDA,3.7576730789171897,0.000456718498926886,13.0,1.0,0.5283609962926954,-0.5283609962926954,dB,hcp,3.737819 +4,Tetra,allKp,DMol3,Sc,LDA,3.7576730789171897,0.000456718498926886,15.0,1.0,0.5975751645026242,0.5975751645026242,dB,hcp,3.780128 +5,Tetra,allKp,DMol3,Sc,LDA,3.7576730789171897,0.000456718498926886,17.0,1.0,0.0799984153505969,-0.0799984153505969,dB,hcp,3.754667 +6,Tetra,allKp,DMol3,Sc,LDA,3.7576730789171897,0.000456718498926886,19.0,1.0,0.2751191681680061,-0.2751191681680061,dB,hcp,3.747335 +7,Tetra,allKp,DMol3,Sc,LDA,3.7576730789171897,0.000456718498926886,21.0,1.0,0.14551348581890033,0.14551348581890033,dB,hcp,3.763141000000001 +8,Tetra,allKp,DMol3,Sc,LDA,3.7576730789171897,0.000456718498926886,23.0,1.0,0.09423174950148866,0.09423174950148866,dB,hcp,3.761214 +9,Tetra,allKp,DMol3,Sc,LDA,3.7576730789171897,0.000456718498926886,25.0,1.0,0.02541676450109663,-0.02541676450109663,dB,hcp,3.756718 +10,Tetra,allKp,DMol3,Sc,LDA,3.7576730789171897,0.000456718498926886,27.0,1.0,0.03552940580915236,-0.03552940580915236,dB,hcp,3.756338 +11,Tetra,allKp,DMol3,Sc,LDA,3.7576730789171897,0.000456718498926886,29.0,1.0,0.052374937251234766,-0.052374937251234766,dB,hcp,3.755705 +12,Tetra,allKp,DMol3,Sc,LDA,3.7576730789171897,0.000456718498926886,31.0,1.0,0.10341716364290783,-0.10341716364290783,dB,hcp,3.753787 +13,Tetra,allKp,DMol3,Sc,LDA,3.7576730789171897,0.000456718498926886,33.0,1.0,0.1611656679546708,-0.1611656679546708,dB,hcp,3.751617 +14,Tetra,allKp,DMol3,Sc,LDA,3.7576730789171897,0.000456718498926886,35.0,1.0,0.035556018023112805,-0.035556018023112805,dB,hcp,3.756337 +15,Tetra,allKp,DMol3,Sc,LDA,3.7576730789171897,0.000456718498926886,37.0,1.0,0.020941712232107168,0.020941712232107168,dB,hcp,3.75846 +16,Tetra,allKp,DMol3,Sc,LDA,3.7576730789171897,0.000456718498926886,39.0,1.0,0.035556018023112805,-0.035556018023112805,dB,hcp,3.756337 +17,Tetra,allKp,DMol3,Sc,LDA,3.7576730789171897,0.000456718498926886,41.0,1.0,0.0510709387667827,-0.0510709387667827,dB,hcp,3.755754 +18,Tetra,allKp,DMol3,Sc,LDA,3.7576730789171897,0.000456718498926886,43.0,1.0,0.01905644536262261,-0.01905644536262261,dB,hcp,3.756957 +19,Tetra,allKp,DMol3,Sc,LDA,3.7576730789171897,0.000456718498926886,45.0,1.0,0.009396211692048179,-0.009396211692048179,dB,hcp,3.75732 +20,Tetra,allKp,DMol3,Sc,LDA,3.7576730789171897,0.000456718498926886,47.0,1.0,0.009396211692048179,-0.009396211692048179,dB,hcp,3.75732 +21,Tetra,allKp,DMol3,Sc,LDA,3.7576730789171897,0.000456718498926886,49.0,1.0,0.010429887714538323,0.010429887714538323,dB,hcp,3.758065 +22,Tetra,allKp,DMol3,Sc,LDA,3.7576730789171897,0.000456718498926886,51.0,1.0,0.0510709387667827,-0.0510709387667827,dB,hcp,3.755754 +23,Tetra,allKp,DMol3,Sc,LDA,3.7576730789171897,0.000456718498926886,53.0,1.0,0.03800434170823061,-0.03800434170823061,dB,hcp,3.756245 +24,Tetra,allKp,DMol3,Sc,LDA,3.7576730789171897,0.000456718498926886,55.0,1.0,0.010429887714538323,0.010429887714538323,dB,hcp,3.758065 +25,Tetra,allKp,DMol3,Sc,LDA,3.7576730789171897,0.000456718498926886,57.0,1.0,0.03800434170823061,-0.03800434170823061,dB,hcp,3.756245 +26,Tetra,allKp,DMol3,Sc,LDA,3.7576730789171897,0.000456718498926886,59.0,1.0,0.010429887714538323,0.010429887714538323,dB,hcp,3.758065 +0,Tetra,allKp,DMol3,Ta,LDA,229.714398995345,0.00116720649299248,7.0,1.0,0.6491896072588924,0.6491896072588924,B,bcc,231.205681 +1,Tetra,allKp,DMol3,Ta,LDA,229.714398995345,0.00116720649299248,9.0,1.0,1.8616926122387505,-1.8616926122387505,B,bcc,225.437823 +2,Tetra,allKp,DMol3,Ta,LDA,229.714398995345,0.00116720649299248,11.0,1.0,0.24857606103593924,0.24857606103593924,B,bcc,230.285414 +3,Tetra,allKp,DMol3,Ta,LDA,229.714398995345,0.00116720649299248,13.0,1.0,0.31305656001109955,-0.31305656001109955,B,bcc,228.995263 +4,Tetra,allKp,DMol3,Ta,LDA,229.714398995345,0.00116720649299248,15.0,1.0,0.015147942317579969,0.015147942317579969,B,bcc,229.749196 +5,Tetra,allKp,DMol3,Ta,LDA,229.714398995345,0.00116720649299248,17.0,1.0,0.0031791630724611747,-0.0031791630724611747,B,bcc,229.707096 +6,Tetra,allKp,DMol3,Ta,LDA,229.714398995345,0.00116720649299248,19.0,1.0,0.0027199011826625785,0.0027199011826625785,B,bcc,229.720647 +7,Tetra,allKp,DMol3,Ta,LDA,229.714398995345,0.00116720649299248,21.0,1.0,0.002330722270084642,0.002330722270084642,B,bcc,229.719753 +8,Tetra,allKp,DMol3,Ta,LDA,229.714398995345,0.00116720649299248,23.0,1.0,0.00837169782524565,-0.00837169782524565,B,bcc,229.695168 +9,Tetra,allKp,DMol3,Ta,LDA,229.714398995345,0.00116720649299248,25.0,1.0,0.0102688361931862,-0.0102688361931862,B,bcc,229.69081 +10,Tetra,allKp,DMol3,Ta,LDA,229.714398995345,0.00116720649299248,27.0,1.0,0.012188176042709086,-0.012188176042709086,B,bcc,229.686401 +11,Tetra,allKp,DMol3,Ta,LDA,229.714398995345,0.00116720649299248,29.0,1.0,0.0023233177233631546,-0.0023233177233631546,B,bcc,229.709062 +12,Tetra,allKp,DMol3,Ta,LDA,229.714398995345,0.00116720649299248,31.0,1.0,0.0039331428001486675,-0.0039331428001486675,B,bcc,229.705364 +13,Tetra,allKp,DMol3,Ta,LDA,229.714398995345,0.00116720649299248,33.0,1.0,0.001417414262765514,0.001417414262765514,B,bcc,229.717655 +14,Tetra,allKp,DMol3,Ta,LDA,229.714398995345,0.00116720649299248,35.0,1.0,0.009570142507895636,-0.009570142507895636,B,bcc,229.692415 +15,Tetra,allKp,DMol3,Ta,LDA,229.714398995345,0.00116720649299248,37.0,1.0,0.00029863371996846383,0.00029863371996846383,B,bcc,229.715085 +16,Tetra,allKp,DMol3,Ta,LDA,229.714398995345,0.00116720649299248,39.0,1.0,0.003465609770146423,0.003465609770146423,B,bcc,229.72236 +17,Tetra,allKp,DMol3,Ta,LDA,229.714398995345,0.00116720649299248,41.0,1.0,0.0016894871901627266,-0.0016894871901627266,B,bcc,229.710518 +18,Tetra,allKp,DMol3,Ta,LDA,229.714398995345,0.00116720649299248,43.0,1.0,0.0029318995127977,-0.0029318995127977,B,bcc,229.707664 +19,Tetra,allKp,DMol3,Ta,LDA,229.714398995345,0.00116720649299248,45.0,1.0,0.0033450211996272146,-0.0033450211996272146,B,bcc,229.706715 +20,Tetra,allKp,DMol3,Ta,LDA,229.714398995345,0.00116720649299248,47.0,1.0,0.002817409519510419,-0.002817409519510419,B,bcc,229.707927 +21,Tetra,allKp,DMol3,Ta,LDA,229.714398995345,0.00116720649299248,49.0,1.0,0.00017151935479205508,0.00017151935479205508,B,bcc,229.714793 +22,Tetra,allKp,DMol3,Ta,LDA,229.714398995345,0.00116720649299248,51.0,1.0,0.0011196491627178137,-0.0011196491627178137,B,bcc,229.711827 +23,Tetra,allKp,DMol3,Ta,LDA,229.714398995345,0.00116720649299248,53.0,1.0,0.0020760541637244267,-0.0020760541637244267,B,bcc,229.70963 +24,Tetra,allKp,DMol3,Ta,LDA,229.714398995345,0.00116720649299248,55.0,1.0,0.0010121243401075039,-0.0010121243401075039,B,bcc,229.71207400000003 +25,Tetra,allKp,DMol3,Ta,LDA,229.714398995345,0.00116720649299248,57.0,1.0,0.0010121243401075039,-0.0010121243401075039,B,bcc,229.71207400000003 +26,Tetra,allKp,DMol3,Ta,LDA,229.714398995345,0.00116720649299248,59.0,1.0,3.613384939962548e-05,3.613384939962548e-05,B,bcc,229.714482 +0,Tetra,allKp,DMol3,Ta,LDA,11.188404366320698,1.26558139395359e-06,7.0,2.0,0.4710802773571123,-0.4710802773571123,E0,bcc,11.135698 +1,Tetra,allKp,DMol3,Ta,LDA,11.188404366320698,1.26558139395359e-06,9.0,2.0,0.010317524133939463,-0.010317524133939463,E0,bcc,11.18725 +2,Tetra,allKp,DMol3,Ta,LDA,11.188404366320698,1.26558139395359e-06,11.0,2.0,0.06315794539898283,-0.06315794539898283,E0,bcc,11.181338 +3,Tetra,allKp,DMol3,Ta,LDA,11.188404366320698,1.26558139395359e-06,13.0,2.0,0.01779848363983807,-0.01779848363983807,E0,bcc,11.186413 +4,Tetra,allKp,DMol3,Ta,LDA,11.188404366320698,1.26558139395359e-06,15.0,2.0,0.00712672061709559,-0.00712672061709559,E0,bcc,11.187607 +5,Tetra,allKp,DMol3,Ta,LDA,11.188404366320698,1.26558139395359e-06,17.0,2.0,0.0038286632005265367,-0.0038286632005265367,E0,bcc,11.187976 +6,Tetra,allKp,DMol3,Ta,LDA,11.188404366320698,1.26558139395359e-06,19.0,2.0,0.0005037923090142818,-0.0005037923090142818,E0,bcc,11.188348 +7,Tetra,allKp,DMol3,Ta,LDA,11.188404366320698,1.26558139395359e-06,21.0,2.0,0.0002737984640051625,0.0002737984640051625,E0,bcc,11.188435 +8,Tetra,allKp,DMol3,Ta,LDA,11.188404366320698,1.26558139395359e-06,23.0,2.0,0.001105016186879257,0.001105016186879257,E0,bcc,11.188528 +9,Tetra,allKp,DMol3,Ta,LDA,11.188404366320698,1.26558139395359e-06,25.0,2.0,0.0007832544877037247,0.0007832544877037247,E0,bcc,11.188492 +10,Tetra,allKp,DMol3,Ta,LDA,11.188404366320698,1.26558139395359e-06,27.0,2.0,0.0008636949124857001,0.0008636949124857001,E0,bcc,11.188501 +11,Tetra,allKp,DMol3,Ta,LDA,11.188404366320698,1.26558139395359e-06,29.0,2.0,0.000497244088441877,0.000497244088441877,E0,bcc,11.18846 +12,Tetra,allKp,DMol3,Ta,LDA,11.188404366320698,1.26558139395359e-06,31.0,2.0,0.0004525549635577094,0.0004525549635577094,E0,bcc,11.188455 +13,Tetra,allKp,DMol3,Ta,LDA,11.188404366320698,1.26558139395359e-06,33.0,2.0,0.000497244088441877,0.000497244088441877,E0,bcc,11.18846 +14,Tetra,allKp,DMol3,Ta,LDA,11.188404366320698,1.26558139395359e-06,35.0,2.0,0.0002737984640051625,0.0002737984640051625,E0,bcc,11.188435 +15,Tetra,allKp,DMol3,Ta,LDA,11.188404366320698,1.26558139395359e-06,37.0,2.0,0.00031848758888933,0.00031848758888933,E0,bcc,11.18844 +16,Tetra,allKp,DMol3,Ta,LDA,11.188404366320698,1.26558139395359e-06,39.0,2.0,0.00012185543937994068,0.00012185543937994068,E0,bcc,11.188418 +17,Tetra,allKp,DMol3,Ta,LDA,11.188404366320698,1.26558139395359e-06,41.0,2.0,0.00017548238926634455,0.00017548238926634455,E0,bcc,11.188424 +18,Tetra,allKp,DMol3,Ta,LDA,11.188404366320698,1.26558139395359e-06,43.0,2.0,0.00018442021423682736,0.00018442021423682736,E0,bcc,11.188425 +19,Tetra,allKp,DMol3,Ta,LDA,11.188404366320698,1.26558139395359e-06,45.0,2.0,0.00012185543937994068,0.00012185543937994068,E0,bcc,11.188418 +20,Tetra,allKp,DMol3,Ta,LDA,11.188404366320698,1.26558139395359e-06,47.0,2.0,0.00015760673930950218,0.00015760673930950218,E0,bcc,11.188422 +21,Tetra,allKp,DMol3,Ta,LDA,11.188404366320698,1.26558139395359e-06,49.0,2.0,9.504196445261551e-05,9.504196445261551e-05,E0,bcc,11.188415 +22,Tetra,allKp,DMol3,Ta,LDA,11.188404366320698,1.26558139395359e-06,51.0,2.0,0.00011291761440945786,0.00011291761440945786,E0,bcc,11.188417 +23,Tetra,allKp,DMol3,Ta,LDA,11.188404366320698,1.26558139395359e-06,53.0,2.0,0.00010397978943897504,0.00010397978943897504,E0,bcc,11.188416 +24,Tetra,allKp,DMol3,Ta,LDA,11.188404366320698,1.26558139395359e-06,55.0,2.0,9.504196445261551e-05,9.504196445261551e-05,E0,bcc,11.188415 +25,Tetra,allKp,DMol3,Ta,LDA,11.188404366320698,1.26558139395359e-06,57.0,2.0,9.504196445261551e-05,9.504196445261551e-05,E0,bcc,11.188415 +26,Tetra,allKp,DMol3,Ta,LDA,11.188404366320698,1.26558139395359e-06,59.0,2.0,6.822848952529032e-05,6.822848952529032e-05,E0,bcc,11.188412 +0,Tetra,allKp,DMol3,Ta,LDA,17.3125932257107,2.548792645185461e-05,7.0,1.0,0.8149745325337059,-0.8149745325337059,v0,bcc,17.1715 +1,Tetra,allKp,DMol3,Ta,LDA,17.3125932257107,2.548792645185461e-05,9.0,1.0,0.0721626480089972,-0.0721626480089972,v0,bcc,17.3001 +2,Tetra,allKp,DMol3,Ta,LDA,17.3125932257107,2.548792645185461e-05,11.0,1.0,0.1328121409134281,-0.1328121409134281,v0,bcc,17.2896 +3,Tetra,allKp,DMol3,Ta,LDA,17.3125932257107,2.548792645185461e-05,13.0,1.0,0.006392885657692897,0.006392885657692897,v0,bcc,17.3137 +4,Tetra,allKp,DMol3,Ta,LDA,17.3125932257107,2.548792645185461e-05,15.0,1.0,0.019022139940355717,-0.019022139940355717,v0,bcc,17.3093 +5,Tetra,allKp,DMol3,Ta,LDA,17.3125932257107,2.548792645185461e-05,17.0,1.0,0.021910211031036055,-0.021910211031036055,v0,bcc,17.3088 +6,Tetra,allKp,DMol3,Ta,LDA,17.3125932257107,2.548792645185461e-05,19.0,1.0,0.006314627141341669,-0.006314627141341669,v0,bcc,17.3115 +7,Tetra,allKp,DMol3,Ta,LDA,17.3125932257107,2.548792645185461e-05,21.0,1.0,0.004004170268776871,-0.004004170268776871,v0,bcc,17.3119 +8,Tetra,allKp,DMol3,Ta,LDA,17.3125932257107,2.548792645185461e-05,23.0,1.0,0.0005384849599604558,-0.0005384849599604558,v0,bcc,17.3125 +9,Tetra,allKp,DMol3,Ta,LDA,17.3125932257107,2.548792645185461e-05,25.0,1.0,0.004004170268776871,-0.004004170268776871,v0,bcc,17.3119 +10,Tetra,allKp,DMol3,Ta,LDA,17.3125932257107,2.548792645185461e-05,27.0,1.0,3.912925817561337e-05,3.912925817561337e-05,v0,bcc,17.3126 +11,Tetra,allKp,DMol3,Ta,LDA,17.3125932257107,2.548792645185461e-05,29.0,1.0,0.0016937133962325946,-0.0016937133962325946,v0,bcc,17.3123 +12,Tetra,allKp,DMol3,Ta,LDA,17.3125932257107,2.548792645185461e-05,31.0,1.0,3.912925817561337e-05,3.912925817561337e-05,v0,bcc,17.3126 +13,Tetra,allKp,DMol3,Ta,LDA,17.3125932257107,2.548792645185461e-05,33.0,1.0,0.0016937133962325946,-0.0016937133962325946,v0,bcc,17.3123 +14,Tetra,allKp,DMol3,Ta,LDA,17.3125932257107,2.548792645185461e-05,35.0,1.0,0.0006167434763116826,0.0006167434763116826,v0,bcc,17.3127 +15,Tetra,allKp,DMol3,Ta,LDA,17.3125932257107,2.548792645185461e-05,37.0,1.0,0.0011160991780965251,-0.0011160991780965251,v0,bcc,17.3124 +16,Tetra,allKp,DMol3,Ta,LDA,17.3125932257107,2.548792645185461e-05,39.0,1.0,0.0005384849599604558,-0.0005384849599604558,v0,bcc,17.3125 +17,Tetra,allKp,DMol3,Ta,LDA,17.3125932257107,2.548792645185461e-05,41.0,1.0,0.0011160991780965251,-0.0011160991780965251,v0,bcc,17.3124 +18,Tetra,allKp,DMol3,Ta,LDA,17.3125932257107,2.548792645185461e-05,43.0,1.0,0.0005384849599604558,-0.0005384849599604558,v0,bcc,17.3125 +19,Tetra,allKp,DMol3,Ta,LDA,17.3125932257107,2.548792645185461e-05,45.0,1.0,0.0011160991780965251,-0.0011160991780965251,v0,bcc,17.3124 +20,Tetra,allKp,DMol3,Ta,LDA,17.3125932257107,2.548792645185461e-05,47.0,1.0,0.0005384849599604558,-0.0005384849599604558,v0,bcc,17.3125 +21,Tetra,allKp,DMol3,Ta,LDA,17.3125932257107,2.548792645185461e-05,49.0,1.0,0.0005384849599604558,-0.0005384849599604558,v0,bcc,17.3125 +22,Tetra,allKp,DMol3,Ta,LDA,17.3125932257107,2.548792645185461e-05,51.0,1.0,0.0005384849599604558,-0.0005384849599604558,v0,bcc,17.3125 +23,Tetra,allKp,DMol3,Ta,LDA,17.3125932257107,2.548792645185461e-05,53.0,1.0,3.912925817561337e-05,3.912925817561337e-05,v0,bcc,17.3126 +24,Tetra,allKp,DMol3,Ta,LDA,17.3125932257107,2.548792645185461e-05,55.0,1.0,0.0005384849599604558,-0.0005384849599604558,v0,bcc,17.3125 +25,Tetra,allKp,DMol3,Ta,LDA,17.3125932257107,2.548792645185461e-05,57.0,1.0,0.0005384849599604558,-0.0005384849599604558,v0,bcc,17.3125 +26,Tetra,allKp,DMol3,Ta,LDA,17.3125932257107,2.548792645185461e-05,59.0,1.0,3.912925817561337e-05,3.912925817561337e-05,v0,bcc,17.3126 +0,Tetra,allKp,DMol3,Ta,LDA,3.9949475406555295,0.000323217103077761,7.0,1.0,4.4131608125082105,4.4131608125082105,dB,bcc,4.171251 +1,Tetra,allKp,DMol3,Ta,LDA,3.9949475406555295,0.000323217103077761,9.0,1.0,0.3086533810530668,-0.3086533810530668,dB,bcc,3.982617 +2,Tetra,allKp,DMol3,Ta,LDA,3.9949475406555295,0.000323217103077761,11.0,1.0,0.33778814883401026,0.33778814883401026,dB,bcc,4.008442 +3,Tetra,allKp,DMol3,Ta,LDA,3.9949475406555295,0.000323217103077761,13.0,1.0,2.196137490234316,-2.196137490234316,dB,bcc,3.907213 +4,Tetra,allKp,DMol3,Ta,LDA,3.9949475406555295,0.000323217103077761,15.0,1.0,0.10071573192346772,-0.10071573192346772,dB,bcc,3.990924 +5,Tetra,allKp,DMol3,Ta,LDA,3.9949475406555295,0.000323217103077761,17.0,1.0,0.5815210114288114,0.5815210114288114,dB,bcc,4.018179 +6,Tetra,allKp,DMol3,Ta,LDA,3.9949475406555295,0.000323217103077761,19.0,1.0,0.12411825922641838,0.12411825922641838,dB,bcc,3.999906 +7,Tetra,allKp,DMol3,Ta,LDA,3.9949475406555295,0.000323217103077761,21.0,1.0,0.0695013045171043,-0.0695013045171043,dB,bcc,3.992171 +8,Tetra,allKp,DMol3,Ta,LDA,3.9949475406555295,0.000323217103077761,23.0,1.0,0.12862598577919213,-0.12862598577919213,dB,bcc,3.989809 +9,Tetra,allKp,DMol3,Ta,LDA,3.9949475406555295,0.000323217103077761,25.0,1.0,0.22396938266183875,0.22396938266183875,dB,bcc,4.003895 +10,Tetra,allKp,DMol3,Ta,LDA,3.9949475406555295,0.000323217103077761,27.0,1.0,0.08244265092374685,-0.08244265092374685,dB,bcc,3.991654 +11,Tetra,allKp,DMol3,Ta,LDA,3.9949475406555295,0.000323217103077761,29.0,1.0,0.10461862895412052,0.10461862895412052,dB,bcc,3.999127 +12,Tetra,allKp,DMol3,Ta,LDA,3.9949475406555295,0.000323217103077761,31.0,1.0,0.03993896388606597,-0.03993896388606597,dB,bcc,3.993352 +13,Tetra,allKp,DMol3,Ta,LDA,3.9949475406555295,0.000323217103077761,33.0,1.0,0.07598245818197888,0.07598245818197888,dB,bcc,3.997983 +14,Tetra,allKp,DMol3,Ta,LDA,3.9949475406555295,0.000323217103077761,35.0,1.0,0.10254304002342758,-0.10254304002342758,dB,bcc,3.990851 +15,Tetra,allKp,DMol3,Ta,LDA,3.9949475406555295,0.000323217103077761,37.0,1.0,0.07903631555453798,0.07903631555453798,dB,bcc,3.998105 +16,Tetra,allKp,DMol3,Ta,LDA,3.9949475406555295,0.000323217103077761,39.0,1.0,0.0007394503990018543,-0.0007394503990018543,dB,bcc,3.994918 +17,Tetra,allKp,DMol3,Ta,LDA,3.9949475406555295,0.000323217103077761,41.0,1.0,0.08096375012573202,0.08096375012573202,dB,bcc,3.998182 +18,Tetra,allKp,DMol3,Ta,LDA,3.9949475406555295,0.000323217103077761,43.0,1.0,0.02697055051425419,0.02697055051425419,dB,bcc,3.996025 +19,Tetra,allKp,DMol3,Ta,LDA,3.9949475406555295,0.000323217103077761,45.0,1.0,0.06677082282870116,0.06677082282870116,dB,bcc,3.997615 +20,Tetra,allKp,DMol3,Ta,LDA,3.9949475406555295,0.000323217103077761,47.0,1.0,0.028998111556682405,0.028998111556682405,dB,bcc,3.996106 +21,Tetra,allKp,DMol3,Ta,LDA,3.9949475406555295,0.000323217103077761,49.0,1.0,0.018084326192468088,0.018084326192468088,dB,bcc,3.99567 +22,Tetra,allKp,DMol3,Ta,LDA,3.9949475406555295,0.000323217103077761,51.0,1.0,0.030249692447070743,0.030249692447070743,dB,bcc,3.996156 +23,Tetra,allKp,DMol3,Ta,LDA,3.9949475406555295,0.000323217103077761,53.0,1.0,0.0009897665770817452,-0.0009897665770817452,dB,bcc,3.994908 +24,Tetra,allKp,DMol3,Ta,LDA,3.9949475406555295,0.000323217103077761,55.0,1.0,0.018459800459593483,0.018459800459593483,dB,bcc,3.995685 +25,Tetra,allKp,DMol3,Ta,LDA,3.9949475406555295,0.000323217103077761,57.0,1.0,0.018459800459593483,0.018459800459593483,dB,bcc,3.995685 +26,Tetra,allKp,DMol3,Ta,LDA,3.9949475406555295,0.000323217103077761,59.0,1.0,8.862833599636164e-05,-8.862833599636164e-05,dB,bcc,3.994944 +0,Tetra,allKp,DMol3,Tc,LDA,331.924423510862,0.00703238143961707,7.0,1.0,0.5711666134974664,0.5711666134974664,B,hcp,333.820265 +1,Tetra,allKp,DMol3,Tc,LDA,331.924423510862,0.00703238143961707,9.0,1.0,0.6476237837893419,-0.6476237837893419,B,hcp,329.774802 +2,Tetra,allKp,DMol3,Tc,LDA,331.924423510862,0.00703238143961707,11.0,1.0,0.0891120055985657,-0.0891120055985657,B,hcp,331.628639 +3,Tetra,allKp,DMol3,Tc,LDA,331.924423510862,0.00703238143961707,13.0,1.0,0.03568959701276878,0.03568959701276878,B,hcp,332.042886 +4,Tetra,allKp,DMol3,Tc,LDA,331.924423510862,0.00703238143961707,15.0,1.0,0.054284499150795466,-0.054284499150795466,B,hcp,331.74424 +5,Tetra,allKp,DMol3,Tc,LDA,331.924423510862,0.00703238143961707,17.0,1.0,0.05239912366145078,0.05239912366145078,B,hcp,332.0983490000001 +6,Tetra,allKp,DMol3,Tc,LDA,331.924423510862,0.00703238143961707,19.0,1.0,0.019861301607374853,-0.019861301607374853,B,hcp,331.858499 +7,Tetra,allKp,DMol3,Tc,LDA,331.924423510862,0.00703238143961707,21.0,1.0,0.02776369637497865,0.02776369637497865,B,hcp,332.016578 +8,Tetra,allKp,DMol3,Tc,LDA,331.924423510862,0.00703238143961707,23.0,1.0,0.033156188982385155,0.033156188982385155,B,hcp,332.034477 +9,Tetra,allKp,DMol3,Tc,LDA,331.924423510862,0.00703238143961707,25.0,1.0,0.0011492106611701034,-0.0011492106611701034,B,hcp,331.920609 +10,Tetra,allKp,DMol3,Tc,LDA,331.924423510862,0.00703238143961707,27.0,1.0,0.002888756734604829,0.002888756734604829,B,hcp,331.934012 +11,Tetra,allKp,DMol3,Tc,LDA,331.924423510862,0.00703238143961707,29.0,1.0,0.032742547147475334,-0.032742547147475334,B,hcp,331.815743 +12,Tetra,allKp,DMol3,Tc,LDA,331.924423510862,0.00703238143961707,31.0,1.0,0.008362291886924922,0.008362291886924922,B,hcp,331.95218 +13,Tetra,allKp,DMol3,Tc,LDA,331.924423510862,0.00703238143961707,33.0,1.0,0.009824070429356414,0.009824070429356414,B,hcp,331.957032 +14,Tetra,allKp,DMol3,Tc,LDA,331.924423510862,0.00703238143961707,35.0,1.0,0.0032849378020129607,-0.0032849378020129607,B,hcp,331.91352 +15,Tetra,allKp,DMol3,Tc,LDA,331.924423510862,0.00703238143961707,37.0,1.0,0.014615221328053887,0.014615221328053887,B,hcp,331.972935 +16,Tetra,allKp,DMol3,Tc,LDA,331.924423510862,0.00703238143961707,39.0,1.0,0.0022148081362105888,0.0022148081362105888,B,hcp,331.931775 +17,Tetra,allKp,DMol3,Tc,LDA,331.924423510862,0.00703238143961707,41.0,1.0,0.001317615947553477,0.001317615947553477,B,hcp,331.9287970000001 +18,Tetra,allKp,DMol3,Tc,LDA,331.924423510862,0.00703238143961707,43.0,1.0,0.0051594543591702005,0.0051594543591702005,B,hcp,331.941549 +19,Tetra,allKp,DMol3,Tc,LDA,331.924423510862,0.00703238143961707,45.0,1.0,0.005639389432112663,-0.005639389432112663,B,hcp,331.9057049999999 +20,Tetra,allKp,DMol3,Tc,LDA,331.924423510862,0.00703238143961707,47.0,1.0,0.008747319293614568,0.008747319293614568,B,hcp,331.953458 +21,Tetra,allKp,DMol3,Tc,LDA,331.924423510862,0.00703238143961707,49.0,1.0,0.0014233694562207568,-0.0014233694562207568,B,hcp,331.9196990000001 +22,Tetra,allKp,DMol3,Tc,LDA,331.924423510862,0.00703238143961707,51.0,1.0,0.002666115691142761,0.002666115691142761,B,hcp,331.933273 +23,Tetra,allKp,DMol3,Tc,LDA,331.924423510862,0.00703238143961707,53.0,1.0,0.0021864884365043183,0.0021864884365043183,B,hcp,331.931681 +24,Tetra,allKp,DMol3,Tc,LDA,331.924423510862,0.00703238143961707,55.0,1.0,0.0007084476752691197,-0.0007084476752691197,B,hcp,331.922072 +25,Tetra,allKp,DMol3,Tc,LDA,331.924423510862,0.00703238143961707,57.0,1.0,0.0071876268957956095,0.0071876268957956095,B,hcp,331.948281 +26,Tetra,allKp,DMol3,Tc,LDA,331.924423510862,0.00703238143961707,59.0,1.0,0.0030622967585680182,-0.0030622967585680182,B,hcp,331.914259 +0,Tetra,allKp,DMol3,Tc,LDA,7.60233903318213,5.16997369197327e-06,7.0,1.0,0.14623174701373778,-0.14623174701373778,E0,hcp,7.591222 +1,Tetra,allKp,DMol3,Tc,LDA,7.60233903318213,5.16997369197327e-06,9.0,1.0,0.1325114122627302,0.1325114122627302,E0,hcp,7.612413 +2,Tetra,allKp,DMol3,Tc,LDA,7.60233903318213,5.16997369197327e-06,11.0,1.0,0.019652283009334272,-0.019652283009334272,E0,hcp,7.600845 +3,Tetra,allKp,DMol3,Tc,LDA,7.60233903318213,5.16997369197327e-06,13.0,1.0,0.005879332872678893,0.005879332872678893,E0,hcp,7.602786 +4,Tetra,allKp,DMol3,Tc,LDA,7.60233903318213,5.16997369197327e-06,15.0,1.0,0.006339717497038394,0.006339717497038394,E0,hcp,7.602821 +5,Tetra,allKp,DMol3,Tc,LDA,7.60233903318213,5.16997369197327e-06,17.0,1.0,0.0035914365425863937,-0.0035914365425863937,E0,hcp,7.6020660000000015 +6,Tetra,allKp,DMol3,Tc,LDA,7.60233903318213,5.16997369197327e-06,19.0,1.0,0.00021089801520837568,-0.00021089801520837568,E0,hcp,7.602322999999998 +7,Tetra,allKp,DMol3,Tc,LDA,7.60233903318213,5.16997369197327e-06,21.0,1.0,0.001985794335281927,0.001985794335281927,E0,hcp,7.602489999999999 +8,Tetra,allKp,DMol3,Tc,LDA,7.60233903318213,5.16997369197327e-06,23.0,1.0,0.00028982109365665264,-0.00028982109365665264,E0,hcp,7.602317 +9,Tetra,allKp,DMol3,Tc,LDA,7.60233903318213,5.16997369197327e-06,25.0,1.0,2.6744165464574954e-05,-2.6744165464574954e-05,E0,hcp,7.602336999999999 +10,Tetra,allKp,DMol3,Tc,LDA,7.60233903318213,5.16997369197327e-06,27.0,1.0,0.0013017943219661688,0.0013017943219661688,E0,hcp,7.602438 +11,Tetra,allKp,DMol3,Tc,LDA,7.60233903318213,5.16997369197327e-06,29.0,1.0,0.0010913327793984874,0.0010913327793984874,E0,hcp,7.602422 +12,Tetra,allKp,DMol3,Tc,LDA,7.60233903318213,5.16997369197327e-06,31.0,1.0,0.0006844364859681353,-0.0006844364859681353,E0,hcp,7.602287 +13,Tetra,allKp,DMol3,Tc,LDA,7.60233903318213,5.16997369197327e-06,33.0,1.0,0.0004994096909546294,0.0004994096909546294,E0,hcp,7.6023770000000015 +14,Tetra,allKp,DMol3,Tc,LDA,7.60233903318213,5.16997369197327e-06,35.0,1.0,0.00018459032237281181,-0.00018459032237281181,E0,hcp,7.602325 +15,Tetra,allKp,DMol3,Tc,LDA,7.60233903318213,5.16997369197327e-06,37.0,1.0,1.2717373759563515e-05,1.2717373759563515e-05,E0,hcp,7.602339999999999 +16,Tetra,allKp,DMol3,Tc,LDA,7.60233903318213,5.16997369197327e-06,39.0,1.0,0.00010566724392453487,-0.00010566724392453487,E0,hcp,7.602330999999999 +17,Tetra,allKp,DMol3,Tc,LDA,7.60233903318213,5.16997369197327e-06,41.0,1.0,1.2717373759563515e-05,1.2717373759563515e-05,E0,hcp,7.602339999999999 +18,Tetra,allKp,DMol3,Tc,LDA,7.60233903318213,5.16997369197327e-06,43.0,1.0,0.00018371737710310681,0.00018371737710310681,E0,hcp,7.602353 +19,Tetra,allKp,DMol3,Tc,LDA,7.60233903318213,5.16997369197327e-06,45.0,1.0,2.587122018318696e-05,2.587122018318696e-05,E0,hcp,7.602341 +20,Tetra,allKp,DMol3,Tc,LDA,7.60233903318213,5.16997369197327e-06,47.0,1.0,6.620570468871341e-05,-6.620570468871341e-05,E0,hcp,7.602334 +21,Tetra,allKp,DMol3,Tc,LDA,7.60233903318213,5.16997369197327e-06,49.0,1.0,0.0002757943019866901,0.0002757943019866901,E0,hcp,7.602360000000001 +22,Tetra,allKp,DMol3,Tc,LDA,7.60233903318213,5.16997369197327e-06,51.0,1.0,0.00015828262954893082,-0.00015828262954893082,E0,hcp,7.602327000000002 +23,Tetra,allKp,DMol3,Tc,LDA,7.60233903318213,5.16997369197327e-06,53.0,1.0,6.53327594190084e-05,6.53327594190084e-05,E0,hcp,7.602344 +24,Tetra,allKp,DMol3,Tc,LDA,7.60233903318213,5.16997369197327e-06,55.0,1.0,3.902506659512744e-05,3.902506659512744e-05,E0,hcp,7.602342 +25,Tetra,allKp,DMol3,Tc,LDA,7.60233903318213,5.16997369197327e-06,57.0,1.0,0.00017143647597255427,-0.00017143647597255427,E0,hcp,7.602326 +26,Tetra,allKp,DMol3,Tc,LDA,7.60233903318213,5.16997369197327e-06,59.0,1.0,0.0001311019914670278,0.0001311019914670278,E0,hcp,7.602349 +0,Tetra,allKp,DMol3,Tc,LDA,14.0095638310481,3.36266177777915e-05,7.0,1.0,0.0894829353938743,0.0894829353938743,v0,hcp,14.0221 +1,Tetra,allKp,DMol3,Tc,LDA,14.0095638310481,3.36266177777915e-05,9.0,1.0,0.05950341532706965,0.05950341532706965,v0,hcp,14.0179 +2,Tetra,allKp,DMol3,Tc,LDA,14.0095638310481,3.36266177777915e-05,11.0,1.0,0.03971452013209358,-0.03971452013209358,v0,hcp,14.004000000000001 +3,Tetra,allKp,DMol3,Tc,LDA,14.0095638310481,3.36266177777915e-05,13.0,1.0,0.0316652895507583,0.0316652895507583,v0,hcp,14.014000000000001 +4,Tetra,allKp,DMol3,Tc,LDA,14.0095638310481,3.36266177777915e-05,15.0,1.0,0.013303990549435978,-0.013303990549435978,v0,hcp,14.0077 +5,Tetra,allKp,DMol3,Tc,LDA,14.0095638310481,3.36266177777915e-05,17.0,1.0,0.008307403871635203,-0.008307403871635203,v0,hcp,14.0084 +6,Tetra,allKp,DMol3,Tc,LDA,14.0095638310481,3.36266177777915e-05,19.0,1.0,0.004540961871273824,0.004540961871273824,v0,hcp,14.0102 +7,Tetra,allKp,DMol3,Tc,LDA,14.0095638310481,3.36266177777915e-05,21.0,1.0,0.001883221000180689,-0.001883221000180689,v0,hcp,14.0093 +8,Tetra,allKp,DMol3,Tc,LDA,14.0095638310481,3.36266177777915e-05,23.0,1.0,0.0009719713871394722,0.0009719713871394722,v0,hcp,14.0097 +9,Tetra,allKp,DMol3,Tc,LDA,14.0095638310481,3.36266177777915e-05,25.0,1.0,0.001883221000180689,-0.001883221000180689,v0,hcp,14.0093 +10,Tetra,allKp,DMol3,Tc,LDA,14.0095638310481,3.36266177777915e-05,27.0,1.0,0.0011694229033538187,-0.0011694229033538187,v0,hcp,14.0094 +11,Tetra,allKp,DMol3,Tc,LDA,14.0095638310481,3.36266177777915e-05,29.0,1.0,0.0009719713871394722,0.0009719713871394722,v0,hcp,14.0097 +12,Tetra,allKp,DMol3,Tc,LDA,14.0095638310481,3.36266177777915e-05,31.0,1.0,0.0004556248065269483,-0.0004556248065269483,v0,hcp,14.0095 +13,Tetra,allKp,DMol3,Tc,LDA,14.0095638310481,3.36266177777915e-05,33.0,1.0,0.0016857694839663429,0.0016857694839663429,v0,hcp,14.0098 +14,Tetra,allKp,DMol3,Tc,LDA,14.0095638310481,3.36266177777915e-05,35.0,1.0,0.0004556248065269483,-0.0004556248065269483,v0,hcp,14.0095 +15,Tetra,allKp,DMol3,Tc,LDA,14.0095638310481,3.36266177777915e-05,37.0,1.0,0.0002581732903126017,0.0002581732903126017,v0,hcp,14.0096 +16,Tetra,allKp,DMol3,Tc,LDA,14.0095638310481,3.36266177777915e-05,39.0,1.0,0.0009719713871394722,0.0009719713871394722,v0,hcp,14.0097 +17,Tetra,allKp,DMol3,Tc,LDA,14.0095638310481,3.36266177777915e-05,41.0,1.0,0.0004556248065269483,-0.0004556248065269483,v0,hcp,14.0095 +18,Tetra,allKp,DMol3,Tc,LDA,14.0095638310481,3.36266177777915e-05,43.0,1.0,0.0004556248065269483,-0.0004556248065269483,v0,hcp,14.0095 +19,Tetra,allKp,DMol3,Tc,LDA,14.0095638310481,3.36266177777915e-05,45.0,1.0,0.0004556248065269483,-0.0004556248065269483,v0,hcp,14.0095 +20,Tetra,allKp,DMol3,Tc,LDA,14.0095638310481,3.36266177777915e-05,47.0,1.0,0.0004556248065269483,-0.0004556248065269483,v0,hcp,14.0095 +21,Tetra,allKp,DMol3,Tc,LDA,14.0095638310481,3.36266177777915e-05,49.0,1.0,0.0002581732903126017,0.0002581732903126017,v0,hcp,14.0096 +22,Tetra,allKp,DMol3,Tc,LDA,14.0095638310481,3.36266177777915e-05,51.0,1.0,0.0004556248065269483,-0.0004556248065269483,v0,hcp,14.0095 +23,Tetra,allKp,DMol3,Tc,LDA,14.0095638310481,3.36266177777915e-05,53.0,1.0,0.0009719713871394722,0.0009719713871394722,v0,hcp,14.0097 +24,Tetra,allKp,DMol3,Tc,LDA,14.0095638310481,3.36266177777915e-05,55.0,1.0,0.0004556248065269483,-0.0004556248065269483,v0,hcp,14.0095 +25,Tetra,allKp,DMol3,Tc,LDA,14.0095638310481,3.36266177777915e-05,57.0,1.0,0.0004556248065269483,-0.0004556248065269483,v0,hcp,14.0095 +26,Tetra,allKp,DMol3,Tc,LDA,14.0095638310481,3.36266177777915e-05,59.0,1.0,0.0002581732903126017,0.0002581732903126017,v0,hcp,14.0096 +0,Tetra,allKp,DMol3,Tc,LDA,4.59129732292222,0.000631977598459071,7.0,1.0,1.0765514320105276,1.0765514320105276,dB,hcp,4.640725 +1,Tetra,allKp,DMol3,Tc,LDA,4.59129732292222,0.000631977598459071,9.0,1.0,1.1214112112750163,-1.1214112112750163,dB,hcp,4.53981 +2,Tetra,allKp,DMol3,Tc,LDA,4.59129732292222,0.000631977598459071,11.0,1.0,0.8485548710442491,0.8485548710442491,dB,hcp,4.630257 +3,Tetra,allKp,DMol3,Tc,LDA,4.59129732292222,0.000631977598459071,13.0,1.0,0.11420133686490434,-0.11420133686490434,dB,hcp,4.586054 +4,Tetra,allKp,DMol3,Tc,LDA,4.59129732292222,0.000631977598459071,15.0,1.0,0.2628598461164209,0.2628598461164209,dB,hcp,4.603366 +5,Tetra,allKp,DMol3,Tc,LDA,4.59129732292222,0.000631977598459071,17.0,1.0,0.06820898010994125,0.06820898010994125,dB,hcp,4.594429 +6,Tetra,allKp,DMol3,Tc,LDA,4.59129732292222,0.000631977598459071,19.0,1.0,0.10917007916684507,-0.10917007916684507,dB,hcp,4.586285 +7,Tetra,allKp,DMol3,Tc,LDA,4.59129732292222,0.000631977598459071,21.0,1.0,0.07522224841633042,0.07522224841633042,dB,hcp,4.5947510000000005 +8,Tetra,allKp,DMol3,Tc,LDA,4.59129732292222,0.000631977598459071,23.0,1.0,0.01915194901079212,-0.01915194901079212,dB,hcp,4.590418 +9,Tetra,allKp,DMol3,Tc,LDA,4.59129732292222,0.000631977598459071,25.0,1.0,0.06627053017432784,0.06627053017432784,dB,hcp,4.59434 +10,Tetra,allKp,DMol3,Tc,LDA,4.59129732292222,0.000631977598459071,27.0,1.0,0.10111906834267197,0.10111906834267197,dB,hcp,4.5959400000000015 +11,Tetra,allKp,DMol3,Tc,LDA,4.59129732292222,0.000631977598459071,29.0,1.0,0.07081490684532568,-0.07081490684532568,dB,hcp,4.588046 +12,Tetra,allKp,DMol3,Tc,LDA,4.59129732292222,0.000631977598459071,31.0,1.0,0.033404002614313616,0.033404002614313616,dB,hcp,4.5928309999999986 +13,Tetra,allKp,DMol3,Tc,LDA,4.59129732292222,0.000631977598459071,33.0,1.0,0.024139646036134915,-0.024139646036134915,dB,hcp,4.590189 +14,Tetra,allKp,DMol3,Tc,LDA,4.59129732292222,0.000631977598459071,35.0,1.0,0.03444945875937419,0.03444945875937419,dB,hcp,4.592879 +15,Tetra,allKp,DMol3,Tc,LDA,4.59129732292222,0.000631977598459071,37.0,1.0,0.034405898086657685,0.034405898086657685,dB,hcp,4.592877 +16,Tetra,allKp,DMol3,Tc,LDA,4.59129732292222,0.000631977598459071,39.0,1.0,0.05892284319538496,-0.05892284319538496,dB,hcp,4.588592 +17,Tetra,allKp,DMol3,Tc,LDA,4.59129732292222,0.000631977598459071,41.0,1.0,0.01952992835606232,0.01952992835606232,dB,hcp,4.592194 +18,Tetra,allKp,DMol3,Tc,LDA,4.59129732292222,0.000631977598459071,43.0,1.0,0.0117325679408922,0.0117325679408922,dB,hcp,4.591836 +19,Tetra,allKp,DMol3,Tc,LDA,4.59129732292222,0.000631977598459071,45.0,1.0,0.014999618394184738,0.014999618394184738,dB,hcp,4.591986 +20,Tetra,allKp,DMol3,Tc,LDA,4.59129732292222,0.000631977598459071,47.0,1.0,0.07528758942538584,0.07528758942538584,dB,hcp,4.594754 +21,Tetra,allKp,DMol3,Tc,LDA,4.59129732292222,0.000631977598459071,49.0,1.0,0.02707999144407305,-0.02707999144407305,dB,hcp,4.590054 +22,Tetra,allKp,DMol3,Tc,LDA,4.59129732292222,0.000631977598459071,51.0,1.0,0.027414410116646092,0.027414410116646092,dB,hcp,4.592556 +23,Tetra,allKp,DMol3,Tc,LDA,4.59129732292222,0.000631977598459071,53.0,1.0,0.03969080619373929,-0.03969080619373929,dB,hcp,4.589475 +24,Tetra,allKp,DMol3,Tc,LDA,4.59129732292222,0.000631977598459071,55.0,1.0,0.0059825591431267346,0.0059825591431267346,dB,hcp,4.591572 +25,Tetra,allKp,DMol3,Tc,LDA,4.59129732292222,0.000631977598459071,57.0,1.0,0.034710822795653844,0.034710822795653844,dB,hcp,4.592891000000002 +26,Tetra,allKp,DMol3,Tc,LDA,4.59129732292222,0.000631977598459071,59.0,1.0,0.01050515547776633,-0.01050515547776633,dB,hcp,4.590815 +0,Tetra,allKp,DMol3,Ti,LDA,122.78489148276002,0.000585484300817768,7.0,1.0,0.27465391968630803,0.27465391968630803,B,hcp,123.122125 +1,Tetra,allKp,DMol3,Ti,LDA,122.78489148276002,0.000585484300817768,9.0,1.0,0.03459911251863796,-0.03459911251863796,B,hcp,122.742409 +2,Tetra,allKp,DMol3,Ti,LDA,122.78489148276002,0.000585484300817768,11.0,1.0,0.14227769811933666,0.14227769811933666,B,hcp,122.959587 +3,Tetra,allKp,DMol3,Ti,LDA,122.78489148276002,0.000585484300817768,13.0,1.0,0.029436425217755486,-0.029436425217755486,B,hcp,122.748748 +4,Tetra,allKp,DMol3,Ti,LDA,122.78489148276002,0.000585484300817768,15.0,1.0,0.048516134225184485,-0.048516134225184485,B,hcp,122.725321 +5,Tetra,allKp,DMol3,Ti,LDA,122.78489148276002,0.000585484300817768,17.0,1.0,0.06489355636331462,-0.06489355636331462,B,hcp,122.70521200000002 +6,Tetra,allKp,DMol3,Ti,LDA,122.78489148276002,0.000585484300817768,19.0,1.0,0.0157743208680806,-0.0157743208680806,B,hcp,122.765523 +7,Tetra,allKp,DMol3,Ti,LDA,122.78489148276002,0.000585484300817768,21.0,1.0,0.033416584682762485,0.033416584682762485,B,hcp,122.825922 +8,Tetra,allKp,DMol3,Ti,LDA,122.78489148276002,0.000585484300817768,23.0,1.0,0.015788166219731288,-0.015788166219731288,B,hcp,122.765506 +9,Tetra,allKp,DMol3,Ti,LDA,122.78489148276002,0.000585484300817768,25.0,1.0,0.00913588196768666,-0.00913588196768666,B,hcp,122.773674 +10,Tetra,allKp,DMol3,Ti,LDA,122.78489148276002,0.000585484300817768,27.0,1.0,0.012285320333651996,0.012285320333651996,B,hcp,122.799976 +11,Tetra,allKp,DMol3,Ti,LDA,122.78489148276002,0.000585484300817768,29.0,1.0,0.015648898270776347,-0.015648898270776347,B,hcp,122.765677 +12,Tetra,allKp,DMol3,Ti,LDA,122.78489148276002,0.000585484300817768,31.0,1.0,0.0060532832258277615,0.0060532832258277615,B,hcp,122.792324 +13,Tetra,allKp,DMol3,Ti,LDA,122.78489148276002,0.000585484300817768,33.0,1.0,0.004898389930045146,-0.004898389930045146,B,hcp,122.778877 +14,Tetra,allKp,DMol3,Ti,LDA,122.78489148276002,0.000585484300817768,35.0,1.0,0.005207874261071561,-0.005207874261071561,B,hcp,122.778497 +15,Tetra,allKp,DMol3,Ti,LDA,122.78489148276002,0.000585484300817768,37.0,1.0,0.0018296365398369429,0.0018296365398369429,B,hcp,122.78713799999998 +16,Tetra,allKp,DMol3,Ti,LDA,122.78489148276002,0.000585484300817768,39.0,1.0,0.001946072298597368,-0.001946072298597368,B,hcp,122.782502 +17,Tetra,allKp,DMol3,Ti,LDA,122.78489148276002,0.000585484300817768,41.0,1.0,0.0006039157025206992,0.0006039157025206992,B,hcp,122.785633 +18,Tetra,allKp,DMol3,Ti,LDA,122.78489148276002,0.000585484300817768,43.0,1.0,0.0017725981867454754,-0.0017725981867454754,B,hcp,122.782715 +19,Tetra,allKp,DMol3,Ti,LDA,122.78489148276002,0.000585484300817768,45.0,1.0,0.0016268147781833974,-0.0016268147781833974,B,hcp,122.782894 +20,Tetra,allKp,DMol3,Ti,LDA,122.78489148276002,0.000585484300817768,47.0,1.0,0.0007008050824712932,-0.0007008050824712932,B,hcp,122.784031 +21,Tetra,allKp,DMol3,Ti,LDA,122.78489148276002,0.000585484300817768,49.0,1.0,0.00019015593628002206,-0.00019015593628002206,B,hcp,122.784658 +22,Tetra,allKp,DMol3,Ti,LDA,122.78489148276002,0.000585484300817768,51.0,1.0,1.2609662176563354e-05,-1.2609662176563354e-05,B,hcp,122.784876 +23,Tetra,allKp,DMol3,Ti,LDA,122.78489148276002,0.000585484300817768,53.0,1.0,0.0007008050824712932,-0.0007008050824712932,B,hcp,122.784031 +24,Tetra,allKp,DMol3,Ti,LDA,122.78489148276002,0.000585484300817768,55.0,1.0,0.0012864100956562925,0.0012864100956562925,B,hcp,122.786471 +25,Tetra,allKp,DMol3,Ti,LDA,122.78489148276002,0.000585484300817768,57.0,1.0,0.0007008050824712932,-0.0007008050824712932,B,hcp,122.784031 +26,Tetra,allKp,DMol3,Ti,LDA,122.78489148276002,0.000585484300817768,59.0,1.0,0.0007008050824712932,-0.0007008050824712932,B,hcp,122.784031 +0,Tetra,allKp,DMol3,Ti,LDA,5.71421373907709,6.41538591135616e-07,7.0,1.0,0.027847416907567292,0.027847416907567292,E0,hcp,5.7158050000000005 +1,Tetra,allKp,DMol3,Ti,LDA,5.71421373907709,6.41538591135616e-07,9.0,1.0,0.0251082501040928,-0.0251082501040928,E0,hcp,5.712779 +2,Tetra,allKp,DMol3,Ti,LDA,5.71421373907709,6.41538591135616e-07,11.0,1.0,0.006505515790359256,-0.006505515790359256,E0,hcp,5.713842 +3,Tetra,allKp,DMol3,Ti,LDA,5.71421373907709,6.41538591135616e-07,13.0,1.0,0.003487110073371561,0.003487110073371561,E0,hcp,5.714413 +4,Tetra,allKp,DMol3,Ti,LDA,5.71421373907709,6.41538591135616e-07,15.0,1.0,0.0028654699415624554,-0.0028654699415624554,E0,hcp,5.71405 +5,Tetra,allKp,DMol3,Ti,LDA,5.71421373907709,6.41538591135616e-07,17.0,1.0,0.0005729410656506992,-0.0005729410656506992,E0,hcp,5.714181 +6,Tetra,allKp,DMol3,Ti,LDA,5.71421373907709,6.41538591135616e-07,19.0,1.0,0.00035457061696225685,0.00035457061696225685,E0,hcp,5.7142339999999985 +7,Tetra,allKp,DMol3,Ti,LDA,5.71421373907709,6.41538591135616e-07,21.0,1.0,0.0014829525278498995,-0.0014829525278498995,E0,hcp,5.714129 +8,Tetra,allKp,DMol3,Ti,LDA,5.71421373907709,6.41538591135616e-07,23.0,1.0,0.0002929375388130021,-0.0002929375388130021,E0,hcp,5.714197 +9,Tetra,allKp,DMol3,Ti,LDA,5.71421373907709,6.41538591135616e-07,25.0,1.0,0.000117935334551099,-0.000117935334551099,E0,hcp,5.714207 +10,Tetra,allKp,DMol3,Ti,LDA,5.71421373907709,6.41538591135616e-07,27.0,1.0,0.00048543996351974755,-0.00048543996351974755,E0,hcp,5.714186 +11,Tetra,allKp,DMol3,Ti,LDA,5.71421373907709,6.41538591135616e-07,29.0,1.0,6.543467327874537e-05,-6.543467327874537e-05,E0,hcp,5.71421 +12,Tetra,allKp,DMol3,Ti,LDA,5.71421373907709,6.41538591135616e-07,31.0,1.0,0.00022293665711134957,-0.00022293665711134957,E0,hcp,5.714201 +13,Tetra,allKp,DMol3,Ti,LDA,5.71421373907709,6.41538591135616e-07,33.0,1.0,4.793445284944639e-05,-4.793445284944639e-05,E0,hcp,5.714211 +14,Tetra,allKp,DMol3,Ti,LDA,5.71421373907709,6.41538591135616e-07,35.0,1.0,8.293489370804435e-05,-8.293489370804435e-05,E0,hcp,5.7142089999999985 +15,Tetra,allKp,DMol3,Ti,LDA,5.71421373907709,6.41538591135616e-07,37.0,1.0,0.00013543555498039798,-0.00013543555498039798,E0,hcp,5.714206 +16,Tetra,allKp,DMol3,Ti,LDA,5.71421373907709,6.41538591135616e-07,39.0,1.0,1.2934011990848434e-05,-1.2934011990848434e-05,E0,hcp,5.714213 +17,Tetra,allKp,DMol3,Ti,LDA,5.71421373907709,6.41538591135616e-07,41.0,1.0,6.543467327874537e-05,-6.543467327874537e-05,E0,hcp,5.71421 +18,Tetra,allKp,DMol3,Ti,LDA,5.71421373907709,6.41538591135616e-07,43.0,1.0,6.543467327874537e-05,-6.543467327874537e-05,E0,hcp,5.71421 +19,Tetra,allKp,DMol3,Ti,LDA,5.71421373907709,6.41538591135616e-07,45.0,1.0,3.0434232420147412e-05,-3.0434232420147412e-05,E0,hcp,5.714212 +20,Tetra,allKp,DMol3,Ti,LDA,5.71421373907709,6.41538591135616e-07,47.0,1.0,1.2934011990848434e-05,-1.2934011990848434e-05,E0,hcp,5.714213 +21,Tetra,allKp,DMol3,Ti,LDA,5.71421373907709,6.41538591135616e-07,49.0,1.0,6.543467327874537e-05,-6.543467327874537e-05,E0,hcp,5.71421 +22,Tetra,allKp,DMol3,Ti,LDA,5.71421373907709,6.41538591135616e-07,51.0,1.0,3.0434232420147412e-05,-3.0434232420147412e-05,E0,hcp,5.714212 +23,Tetra,allKp,DMol3,Ti,LDA,5.71421373907709,6.41538591135616e-07,53.0,1.0,1.2934011990848434e-05,-1.2934011990848434e-05,E0,hcp,5.714213 +24,Tetra,allKp,DMol3,Ti,LDA,5.71421373907709,6.41538591135616e-07,55.0,1.0,6.543467327874537e-05,-6.543467327874537e-05,E0,hcp,5.71421 +25,Tetra,allKp,DMol3,Ti,LDA,5.71421373907709,6.41538591135616e-07,57.0,1.0,1.2934011990848434e-05,-1.2934011990848434e-05,E0,hcp,5.714213 +26,Tetra,allKp,DMol3,Ti,LDA,5.71421373907709,6.41538591135616e-07,59.0,1.0,1.2934011990848434e-05,-1.2934011990848434e-05,E0,hcp,5.714213 +0,Tetra,allKp,DMol3,Ti,LDA,16.1427039584162,2.15244825740126e-05,7.0,1.0,0.110242011683067,0.110242011683067,v0,hcp,16.1605 +1,Tetra,allKp,DMol3,Ti,LDA,16.1427039584162,2.15244825740126e-05,9.0,1.0,0.011175069683786686,-0.011175069683786686,v0,hcp,16.1409 +2,Tetra,allKp,DMol3,Ti,LDA,16.1427039584162,2.15244825740126e-05,11.0,1.0,0.037193015690952326,-0.037193015690952326,v0,hcp,16.1367 +3,Tetra,allKp,DMol3,Ti,LDA,16.1427039584162,2.15244825740126e-05,13.0,1.0,0.011745501798743624,0.011745501798743624,v0,hcp,16.1446 +4,Tetra,allKp,DMol3,Ti,LDA,16.1427039584162,2.15244825740126e-05,15.0,1.0,0.021706143067643638,-0.021706143067643638,v0,hcp,16.1392 +5,Tetra,allKp,DMol3,Ti,LDA,16.1427039584162,2.15244825740126e-05,17.0,1.0,0.0025024210147241363,-0.0025024210147241363,v0,hcp,16.1423 +6,Tetra,allKp,DMol3,Ti,LDA,16.1427039584162,2.15244825740126e-05,19.0,1.0,0.0036923280346125437,0.0036923280346125437,v0,hcp,16.1433 +7,Tetra,allKp,DMol3,Ti,LDA,16.1427039584162,2.15244825740126e-05,21.0,1.0,0.004980320634450005,-0.004980320634450005,v0,hcp,16.1419 +8,Tetra,allKp,DMol3,Ti,LDA,16.1427039584162,2.15244825740126e-05,23.0,1.0,0.0018829461097926688,-0.0018829461097926688,v0,hcp,16.1424 +9,Tetra,allKp,DMol3,Ti,LDA,16.1427039584162,2.15244825740126e-05,25.0,1.0,0.0006439962999077267,-0.0006439962999077267,v0,hcp,16.1426 +10,Tetra,allKp,DMol3,Ti,LDA,16.1427039584162,2.15244825740126e-05,27.0,1.0,0.0006439962999077267,-0.0006439962999077267,v0,hcp,16.1426 +11,Tetra,allKp,DMol3,Ti,LDA,16.1427039584162,2.15244825740126e-05,29.0,1.0,2.4521394976259345e-05,-2.4521394976259345e-05,v0,hcp,16.1427 +12,Tetra,allKp,DMol3,Ti,LDA,16.1427039584162,2.15244825740126e-05,31.0,1.0,2.4521394976259345e-05,-2.4521394976259345e-05,v0,hcp,16.1427 +13,Tetra,allKp,DMol3,Ti,LDA,16.1427039584162,2.15244825740126e-05,33.0,1.0,0.0006439962999077267,-0.0006439962999077267,v0,hcp,16.1426 +14,Tetra,allKp,DMol3,Ti,LDA,16.1427039584162,2.15244825740126e-05,35.0,1.0,2.4521394976259345e-05,-2.4521394976259345e-05,v0,hcp,16.1427 +15,Tetra,allKp,DMol3,Ti,LDA,16.1427039584162,2.15244825740126e-05,37.0,1.0,2.4521394976259345e-05,-2.4521394976259345e-05,v0,hcp,16.1427 +16,Tetra,allKp,DMol3,Ti,LDA,16.1427039584162,2.15244825740126e-05,39.0,1.0,0.001263471204861202,-0.001263471204861202,v0,hcp,16.1425 +17,Tetra,allKp,DMol3,Ti,LDA,16.1427039584162,2.15244825740126e-05,41.0,1.0,2.4521394976259345e-05,-2.4521394976259345e-05,v0,hcp,16.1427 +18,Tetra,allKp,DMol3,Ti,LDA,16.1427039584162,2.15244825740126e-05,43.0,1.0,0.0006439962999077267,-0.0006439962999077267,v0,hcp,16.1426 +19,Tetra,allKp,DMol3,Ti,LDA,16.1427039584162,2.15244825740126e-05,45.0,1.0,0.0006439962999077267,-0.0006439962999077267,v0,hcp,16.1426 +20,Tetra,allKp,DMol3,Ti,LDA,16.1427039584162,2.15244825740126e-05,47.0,1.0,2.4521394976259345e-05,-2.4521394976259345e-05,v0,hcp,16.1427 +21,Tetra,allKp,DMol3,Ti,LDA,16.1427039584162,2.15244825740126e-05,49.0,1.0,0.0006439962999077267,-0.0006439962999077267,v0,hcp,16.1426 +22,Tetra,allKp,DMol3,Ti,LDA,16.1427039584162,2.15244825740126e-05,51.0,1.0,2.4521394976259345e-05,-2.4521394976259345e-05,v0,hcp,16.1427 +23,Tetra,allKp,DMol3,Ti,LDA,16.1427039584162,2.15244825740126e-05,53.0,1.0,2.4521394976259345e-05,-2.4521394976259345e-05,v0,hcp,16.1427 +24,Tetra,allKp,DMol3,Ti,LDA,16.1427039584162,2.15244825740126e-05,55.0,1.0,0.0006439962999077267,-0.0006439962999077267,v0,hcp,16.1426 +25,Tetra,allKp,DMol3,Ti,LDA,16.1427039584162,2.15244825740126e-05,57.0,1.0,2.4521394976259345e-05,-2.4521394976259345e-05,v0,hcp,16.1427 +26,Tetra,allKp,DMol3,Ti,LDA,16.1427039584162,2.15244825740126e-05,59.0,1.0,2.4521394976259345e-05,-2.4521394976259345e-05,v0,hcp,16.1427 +0,Tetra,allKp,DMol3,Ti,LDA,3.68986344210855,0.000344065644527671,7.0,1.0,0.0984469465724781,0.0984469465724781,dB,hcp,3.693496 +1,Tetra,allKp,DMol3,Ti,LDA,3.68986344210855,0.000344065644527671,9.0,1.0,1.8809487992566327,-1.8809487992566327,dB,hcp,3.620459 +2,Tetra,allKp,DMol3,Ti,LDA,3.68986344210855,0.000344065644527671,11.0,1.0,1.9977855291394089,1.9977855291394089,dB,hcp,3.763579 +3,Tetra,allKp,DMol3,Ti,LDA,3.68986344210855,0.000344065644527671,13.0,1.0,0.07204716787650131,-0.07204716787650131,dB,hcp,3.687205000000001 +4,Tetra,allKp,DMol3,Ti,LDA,3.68986344210855,0.000344065644527671,15.0,1.0,0.824761088558313,0.824761088558313,dB,hcp,3.720296 +5,Tetra,allKp,DMol3,Ti,LDA,3.68986344210855,0.000344065644527671,17.0,1.0,0.14286279672013838,-0.14286279672013838,dB,hcp,3.684592 +6,Tetra,allKp,DMol3,Ti,LDA,3.68986344210855,0.000344065644527671,19.0,1.0,0.24156563646313176,-0.24156563646313176,dB,hcp,3.68095 +7,Tetra,allKp,DMol3,Ti,LDA,3.68986344210855,0.000344065644527671,21.0,1.0,0.25268029664865393,0.25268029664865393,dB,hcp,3.699187 +8,Tetra,allKp,DMol3,Ti,LDA,3.68986344210855,0.000344065644527671,23.0,1.0,0.0244875699501022,0.0244875699501022,dB,hcp,3.690767 +9,Tetra,allKp,DMol3,Ti,LDA,3.68986344210855,0.000344065644527671,25.0,1.0,0.005218564168316156,0.005218564168316156,dB,hcp,3.690056 +10,Tetra,allKp,DMol3,Ti,LDA,3.68986344210855,0.000344065644527671,27.0,1.0,0.035328079531979265,0.035328079531979265,dB,hcp,3.691167 +11,Tetra,allKp,DMol3,Ti,LDA,3.68986344210855,0.000344065644527671,29.0,1.0,0.08581461504549745,-0.08581461504549745,dB,hcp,3.686697 +12,Tetra,allKp,DMol3,Ti,LDA,3.68986344210855,0.000344065644527671,31.0,1.0,0.006980146975376893,0.006980146975376893,dB,hcp,3.690121 +13,Tetra,allKp,DMol3,Ti,LDA,3.68986344210855,0.000344065644527671,33.0,1.0,0.006031602386962352,0.006031602386962352,dB,hcp,3.690086 +14,Tetra,allKp,DMol3,Ti,LDA,3.68986344210855,0.000344065644527671,35.0,1.0,0.022316330169640013,-0.022316330169640013,dB,hcp,3.68904 +15,Tetra,allKp,DMol3,Ti,LDA,3.68986344210855,0.000344065644527671,37.0,1.0,0.021584595772881302,-0.021584595772881302,dB,hcp,3.689067 +16,Tetra,allKp,DMol3,Ti,LDA,3.68986344210855,0.000344065644527671,39.0,1.0,0.08283661277455781,0.08283661277455781,dB,hcp,3.69292 +17,Tetra,allKp,DMol3,Ti,LDA,3.68986344210855,0.000344065644527671,41.0,1.0,0.005110159072494257,0.005110159072494257,dB,hcp,3.690052 +18,Tetra,allKp,DMol3,Ti,LDA,3.68986344210855,0.000344065644527671,43.0,1.0,0.0051643616204112225,0.0051643616204112225,dB,hcp,3.690054 +19,Tetra,allKp,DMol3,Ti,LDA,3.68986344210855,0.000344065644527671,45.0,1.0,0.04684612096273416,0.04684612096273416,dB,hcp,3.691592 +20,Tetra,allKp,DMol3,Ti,LDA,3.68986344210855,0.000344065644527671,47.0,1.0,0.0032370333055392825,-0.0032370333055392825,dB,hcp,3.689744 +21,Tetra,allKp,DMol3,Ti,LDA,3.68986344210855,0.000344065644527671,49.0,1.0,0.04080253687084679,0.04080253687084679,dB,hcp,3.691369 +22,Tetra,allKp,DMol3,Ti,LDA,3.68986344210855,0.000344065644527671,51.0,1.0,0.017874859105170917,0.017874859105170917,dB,hcp,3.690523 +23,Tetra,allKp,DMol3,Ti,LDA,3.68986344210855,0.000344065644527671,53.0,1.0,0.0032370333055392825,-0.0032370333055392825,dB,hcp,3.689744 +24,Tetra,allKp,DMol3,Ti,LDA,3.68986344210855,0.000344065644527671,55.0,1.0,0.039040954063786056,0.039040954063786056,dB,hcp,3.691304 +25,Tetra,allKp,DMol3,Ti,LDA,3.68986344210855,0.000344065644527671,57.0,1.0,0.0032370333055392825,-0.0032370333055392825,dB,hcp,3.689744 +26,Tetra,allKp,DMol3,Ti,LDA,3.68986344210855,0.000344065644527671,59.0,1.0,0.0032370333055392825,-0.0032370333055392825,dB,hcp,3.689744 +0,Tetra,allKp,DMol3,V,LDA,219.313317271233,0.00228730014329227,7.0,1.0,0.3833430097604261,-0.3833430097604261,B,bcc,218.472595 +1,Tetra,allKp,DMol3,V,LDA,219.313317271233,0.00228730014329227,9.0,1.0,1.766174676224774,-1.766174676224774,B,bcc,215.439861 +2,Tetra,allKp,DMol3,V,LDA,219.313317271233,0.00228730014329227,11.0,1.0,0.6148950485752859,0.6148950485752859,B,bcc,220.661864 +3,Tetra,allKp,DMol3,V,LDA,219.313317271233,0.00228730014329227,13.0,1.0,0.2893154319709058,-0.2893154319709058,B,bcc,218.67881 +4,Tetra,allKp,DMol3,V,LDA,219.313317271233,0.00228730014329227,15.0,1.0,0.17973770752803744,0.17973770752803744,B,bcc,219.707506 +5,Tetra,allKp,DMol3,V,LDA,219.313317271233,0.00228730014329227,17.0,1.0,0.10851884153420932,-0.10851884153420932,B,bcc,219.075321 +6,Tetra,allKp,DMol3,V,LDA,219.313317271233,0.00228730014329227,19.0,1.0,0.06953099367806713,0.06953099367806713,B,bcc,219.465808 +7,Tetra,allKp,DMol3,V,LDA,219.313317271233,0.00228730014329227,21.0,1.0,0.020851570621410517,-0.020851570621410517,B,bcc,219.267587 +8,Tetra,allKp,DMol3,V,LDA,219.313317271233,0.00228730014329227,23.0,1.0,0.003077456178648446,-0.003077456178648446,B,bcc,219.30656800000003 +9,Tetra,allKp,DMol3,V,LDA,219.313317271233,0.00228730014329227,25.0,1.0,0.01382165440027154,0.01382165440027154,B,bcc,219.34363 +10,Tetra,allKp,DMol3,V,LDA,219.313317271233,0.00228730014329227,27.0,1.0,0.004228073735957242,0.004228073735957242,B,bcc,219.32259 +11,Tetra,allKp,DMol3,V,LDA,219.313317271233,0.00228730014329227,29.0,1.0,0.02329921040308135,-0.02329921040308135,B,bcc,219.262219 +12,Tetra,allKp,DMol3,V,LDA,219.313317271233,0.00228730014329227,31.0,1.0,0.0076090813702588125,0.0076090813702588125,B,bcc,219.330005 +13,Tetra,allKp,DMol3,V,LDA,219.313317271233,0.00228730014329227,33.0,1.0,0.0314460025004799,-0.0314460025004799,B,bcc,219.244352 +14,Tetra,allKp,DMol3,V,LDA,219.313317271233,0.00228730014329227,35.0,1.0,0.008303065674978601,0.008303065674978601,B,bcc,219.331527 +15,Tetra,allKp,DMol3,V,LDA,219.313317271233,0.00228730014329227,37.0,1.0,0.010499258102273512,-0.010499258102273512,B,bcc,219.290291 +16,Tetra,allKp,DMol3,V,LDA,219.313317271233,0.00228730014329227,39.0,1.0,0.011143541822762115,-0.011143541822762115,B,bcc,219.288878 +17,Tetra,allKp,DMol3,V,LDA,219.313317271233,0.00228730014329227,41.0,1.0,0.006591150693825922,-0.006591150693825922,B,bcc,219.298862 +18,Tetra,allKp,DMol3,V,LDA,219.313317271233,0.00228730014329227,43.0,1.0,0.003603644015471265,-0.003603644015471265,B,bcc,219.305414 +19,Tetra,allKp,DMol3,V,LDA,219.313317271233,0.00228730014329227,45.0,1.0,0.004613614603458378,-0.004613614603458378,B,bcc,219.30319900000003 +20,Tetra,allKp,DMol3,V,LDA,219.313317271233,0.00228730014329227,47.0,1.0,0.002511143099513989,-0.002511143099513989,B,bcc,219.30781 +21,Tetra,allKp,DMol3,V,LDA,219.313317271233,0.00228730014329227,49.0,1.0,0.0030902233012251217,-0.0030902233012251217,B,bcc,219.30654 +22,Tetra,allKp,DMol3,V,LDA,219.313317271233,0.00228730014329227,51.0,1.0,0.0013320081376451,-0.0013320081376451,B,bcc,219.310396 +23,Tetra,allKp,DMol3,V,LDA,219.313317271233,0.00228730014329227,53.0,1.0,0.0011911138208603677,-0.0011911138208603677,B,bcc,219.310705 +24,Tetra,allKp,DMol3,V,LDA,219.313317271233,0.00228730014329227,55.0,1.0,0.004861205587342943,-0.004861205587342943,B,bcc,219.302656 +25,Tetra,allKp,DMol3,V,LDA,219.313317271233,0.00228730014329227,57.0,1.0,0.0008961020960526248,-0.0008961020960526248,B,bcc,219.311352 +26,Tetra,allKp,DMol3,V,LDA,219.313317271233,0.00228730014329227,59.0,1.0,0.0008961020960526248,-0.0008961020960526248,B,bcc,219.311352 +0,Tetra,allKp,DMol3,V,LDA,8.26422713057559,1.4937480232905196e-06,7.0,2.0,0.4528085927979969,-0.4528085927979969,E0,bcc,8.226806 +1,Tetra,allKp,DMol3,V,LDA,8.26422713057559,1.4937480232905196e-06,9.0,2.0,0.0551791535196047,-0.0551791535196047,E0,bcc,8.259667 +2,Tetra,allKp,DMol3,V,LDA,8.26422713057559,1.4937480232905196e-06,11.0,2.0,0.07048609003058086,-0.07048609003058086,E0,bcc,8.258402 +3,Tetra,allKp,DMol3,V,LDA,8.26422713057559,1.4937480232905196e-06,13.0,2.0,0.026223027771969592,-0.026223027771969592,E0,bcc,8.26206 +4,Tetra,allKp,DMol3,V,LDA,8.26422713057559,1.4937480232905196e-06,15.0,2.0,0.018309402097510773,-0.018309402097510773,E0,bcc,8.262714 +5,Tetra,allKp,DMol3,V,LDA,8.26422713057559,1.4937480232905196e-06,17.0,2.0,0.002470050403555737,-0.002470050403555737,E0,bcc,8.264023 +6,Tetra,allKp,DMol3,V,LDA,8.26422713057559,1.4937480232905196e-06,19.0,2.0,0.00403099491731567,-0.00403099491731567,E0,bcc,8.263894 +7,Tetra,allKp,DMol3,V,LDA,8.26422713057559,1.4937480232905196e-06,21.0,2.0,0.0005308351733105581,0.0005308351733105581,E0,bcc,8.264271 +8,Tetra,allKp,DMol3,V,LDA,8.26422713057559,1.4937480232905196e-06,23.0,2.0,1.3680354770226142e-05,-1.3680354770226142e-05,E0,bcc,8.264225999999999 +9,Tetra,allKp,DMol3,V,LDA,8.26422713057559,1.4937480232905196e-06,25.0,2.0,0.00013152378606564599,0.00013152378606564599,E0,bcc,8.264238 +10,Tetra,allKp,DMol3,V,LDA,8.26422713057559,1.4937480232905196e-06,27.0,2.0,0.0003735306874157773,0.0003735306874157773,E0,bcc,8.264258 +11,Tetra,allKp,DMol3,V,LDA,8.26422713057559,1.4937480232905196e-06,29.0,2.0,0.00027672792688002363,0.00027672792688002363,E0,bcc,8.26425 +12,Tetra,allKp,DMol3,V,LDA,8.26422713057559,1.4937480232905196e-06,31.0,2.0,0.0002646275818211149,0.0002646275818211149,E0,bcc,8.264249000000001 +13,Tetra,allKp,DMol3,V,LDA,8.26422713057559,1.4937480232905196e-06,33.0,2.0,0.000409831722613998,0.000409831722613998,E0,bcc,8.264261 +14,Tetra,allKp,DMol3,V,LDA,8.26422713057559,1.4937480232905196e-06,35.0,2.0,2.262068042799463e-05,2.262068042799463e-05,E0,bcc,8.264228999999998 +15,Tetra,allKp,DMol3,V,LDA,8.26422713057559,1.4937480232905196e-06,37.0,2.0,0.0002041258564620876,0.0002041258564620876,E0,bcc,8.264244 +16,Tetra,allKp,DMol3,V,LDA,8.26422713057559,1.4937480232905196e-06,39.0,2.0,0.0001557244761834635,0.0001557244761834635,E0,bcc,8.26424 +17,Tetra,allKp,DMol3,V,LDA,8.26422713057559,1.4937480232905196e-06,41.0,2.0,8.312240578702197e-05,8.312240578702197e-05,E0,bcc,8.264234 +18,Tetra,allKp,DMol3,V,LDA,8.26422713057559,1.4937480232905196e-06,43.0,2.0,8.312240578702197e-05,8.312240578702197e-05,E0,bcc,8.264234 +19,Tetra,allKp,DMol3,V,LDA,8.26422713057559,1.4937480232905196e-06,45.0,2.0,0.00014362413112455476,0.00014362413112455476,E0,bcc,8.264239 +20,Tetra,allKp,DMol3,V,LDA,8.26422713057559,1.4937480232905196e-06,47.0,2.0,4.682137058880119e-05,4.682137058880119e-05,E0,bcc,8.264231 +21,Tetra,allKp,DMol3,V,LDA,8.26422713057559,1.4937480232905196e-06,49.0,2.0,7.102206072811321e-05,7.102206072811321e-05,E0,bcc,8.264233 +22,Tetra,allKp,DMol3,V,LDA,8.26422713057559,1.4937480232905196e-06,51.0,2.0,4.682137058880119e-05,4.682137058880119e-05,E0,bcc,8.264231 +23,Tetra,allKp,DMol3,V,LDA,8.26422713057559,1.4937480232905196e-06,53.0,2.0,4.682137058880119e-05,4.682137058880119e-05,E0,bcc,8.264231 +24,Tetra,allKp,DMol3,V,LDA,8.26422713057559,1.4937480232905196e-06,55.0,2.0,0.00010732309592633399,0.00010732309592633399,E0,bcc,8.264236 +25,Tetra,allKp,DMol3,V,LDA,8.26422713057559,1.4937480232905196e-06,57.0,2.0,4.682137058880119e-05,4.682137058880119e-05,E0,bcc,8.264231 +26,Tetra,allKp,DMol3,V,LDA,8.26422713057559,1.4937480232905196e-06,59.0,2.0,4.682137058880119e-05,4.682137058880119e-05,E0,bcc,8.264231 +0,Tetra,allKp,DMol3,V,LDA,12.574024756184,1.63685280696296e-05,7.0,1.0,0.690508869415894,-0.690508869415894,v0,bcc,12.4872 +1,Tetra,allKp,DMol3,V,LDA,12.574024756184,1.63685280696296e-05,9.0,1.0,0.12267159070459263,-0.12267159070459263,v0,bcc,12.5586 +2,Tetra,allKp,DMol3,V,LDA,12.574024756184,1.63685280696296e-05,11.0,1.0,0.10994694580350052,-0.10994694580350052,v0,bcc,12.5602 +3,Tetra,allKp,DMol3,V,LDA,12.574024756184,1.63685280696296e-05,13.0,1.0,0.025646173333754886,-0.025646173333754886,v0,bcc,12.5708 +4,Tetra,allKp,DMol3,V,LDA,12.574024756184,1.63685280696296e-05,15.0,1.0,0.04234726976644355,-0.04234726976644355,v0,bcc,12.5687 +5,Tetra,allKp,DMol3,V,LDA,12.574024756184,1.63685280696296e-05,17.0,1.0,0.006165438918975323,0.006165438918975323,v0,bcc,12.5748 +6,Tetra,allKp,DMol3,V,LDA,12.574024756184,1.63685280696296e-05,19.0,1.0,0.00894507690106623,-0.00894507690106623,v0,bcc,12.5729 +7,Tetra,allKp,DMol3,V,LDA,12.574024756184,1.63685280696296e-05,21.0,1.0,0.0017874641442036984,-0.0017874641442036984,v0,bcc,12.5738 +8,Tetra,allKp,DMol3,V,LDA,12.574024756184,1.63685280696296e-05,23.0,1.0,0.000992173837887209,-0.000992173837887209,v0,bcc,12.5739 +9,Tetra,allKp,DMol3,V,LDA,12.574024756184,1.63685280696296e-05,25.0,1.0,0.0017874641442036984,-0.0017874641442036984,v0,bcc,12.5738 +10,Tetra,allKp,DMol3,V,LDA,12.574024756184,1.63685280696296e-05,27.0,1.0,0.0005984067747457693,0.0005984067747457693,v0,bcc,12.5741 +11,Tetra,allKp,DMol3,V,LDA,12.574024756184,1.63685280696296e-05,29.0,1.0,0.003378044756836677,-0.003378044756836677,v0,bcc,12.5736 +12,Tetra,allKp,DMol3,V,LDA,12.574024756184,1.63685280696296e-05,31.0,1.0,0.0005984067747457693,0.0005984067747457693,v0,bcc,12.5741 +13,Tetra,allKp,DMol3,V,LDA,12.574024756184,1.63685280696296e-05,33.0,1.0,0.0001968835315707201,-0.0001968835315707201,v0,bcc,12.574000000000002 +14,Tetra,allKp,DMol3,V,LDA,12.574024756184,1.63685280696296e-05,35.0,1.0,0.0001968835315707201,-0.0001968835315707201,v0,bcc,12.574000000000002 +15,Tetra,allKp,DMol3,V,LDA,12.574024756184,1.63685280696296e-05,37.0,1.0,0.000992173837887209,-0.000992173837887209,v0,bcc,12.5739 +16,Tetra,allKp,DMol3,V,LDA,12.574024756184,1.63685280696296e-05,39.0,1.0,0.0017874641442036984,-0.0017874641442036984,v0,bcc,12.5738 +17,Tetra,allKp,DMol3,V,LDA,12.574024756184,1.63685280696296e-05,41.0,1.0,0.000992173837887209,-0.000992173837887209,v0,bcc,12.5739 +18,Tetra,allKp,DMol3,V,LDA,12.574024756184,1.63685280696296e-05,43.0,1.0,0.0001968835315707201,-0.0001968835315707201,v0,bcc,12.574000000000002 +19,Tetra,allKp,DMol3,V,LDA,12.574024756184,1.63685280696296e-05,45.0,1.0,0.000992173837887209,-0.000992173837887209,v0,bcc,12.5739 +20,Tetra,allKp,DMol3,V,LDA,12.574024756184,1.63685280696296e-05,47.0,1.0,0.0001968835315707201,-0.0001968835315707201,v0,bcc,12.574000000000002 +21,Tetra,allKp,DMol3,V,LDA,12.574024756184,1.63685280696296e-05,49.0,1.0,0.0001968835315707201,-0.0001968835315707201,v0,bcc,12.574000000000002 +22,Tetra,allKp,DMol3,V,LDA,12.574024756184,1.63685280696296e-05,51.0,1.0,0.000992173837887209,-0.000992173837887209,v0,bcc,12.5739 +23,Tetra,allKp,DMol3,V,LDA,12.574024756184,1.63685280696296e-05,53.0,1.0,0.0001968835315707201,-0.0001968835315707201,v0,bcc,12.574000000000002 +24,Tetra,allKp,DMol3,V,LDA,12.574024756184,1.63685280696296e-05,55.0,1.0,0.0001968835315707201,-0.0001968835315707201,v0,bcc,12.574000000000002 +25,Tetra,allKp,DMol3,V,LDA,12.574024756184,1.63685280696296e-05,57.0,1.0,0.0001968835315707201,-0.0001968835315707201,v0,bcc,12.574000000000002 +26,Tetra,allKp,DMol3,V,LDA,12.574024756184,1.63685280696296e-05,59.0,1.0,0.0001968835315707201,-0.0001968835315707201,v0,bcc,12.574000000000002 +0,Tetra,allKp,DMol3,V,LDA,2.92699672581797,0.00043395572782548,7.0,1.0,1.5798352423864699,-1.5798352423864699,dB,bcc,2.880755 +1,Tetra,allKp,DMol3,V,LDA,2.92699672581797,0.00043395572782548,9.0,1.0,1.0448158533359355,-1.0448158533359355,dB,bcc,2.896415 +2,Tetra,allKp,DMol3,V,LDA,2.92699672581797,0.00043395572782548,11.0,1.0,0.5928696137225922,0.5928696137225922,dB,bcc,2.94435 +3,Tetra,allKp,DMol3,V,LDA,2.92699672581797,0.00043395572782548,13.0,1.0,0.16606529741203147,-0.16606529741203147,dB,bcc,2.922136 +4,Tetra,allKp,DMol3,V,LDA,2.92699672581797,0.00043395572782548,15.0,1.0,1.474694993721504,1.474694993721504,dB,bcc,2.970161 +5,Tetra,allKp,DMol3,V,LDA,2.92699672581797,0.00043395572782548,17.0,1.0,1.0858818370932026,-1.0858818370932026,dB,bcc,2.895213 +6,Tetra,allKp,DMol3,V,LDA,2.92699672581797,0.00043395572782548,19.0,1.0,0.07354725746639604,-0.07354725746639604,dB,bcc,2.924844 +7,Tetra,allKp,DMol3,V,LDA,2.92699672581797,0.00043395572782548,21.0,1.0,0.15822614836494414,0.15822614836494414,dB,bcc,2.931628 +8,Tetra,allKp,DMol3,V,LDA,2.92699672581797,0.00043395572782548,23.0,1.0,0.19209880791372094,-0.19209880791372094,dB,bcc,2.921374 +9,Tetra,allKp,DMol3,V,LDA,2.92699672581797,0.00043395572782548,25.0,1.0,0.11186463425628623,0.11186463425628623,dB,bcc,2.930271 +10,Tetra,allKp,DMol3,V,LDA,2.92699672581797,0.00043395572782548,27.0,1.0,0.12831329071338676,-0.12831329071338676,dB,bcc,2.923241 +11,Tetra,allKp,DMol3,V,LDA,2.92699672581797,0.00043395572782548,29.0,1.0,0.27975002875144445,0.27975002875144445,dB,bcc,2.935185 +12,Tetra,allKp,DMol3,V,LDA,2.92699672581797,0.00043395572782548,31.0,1.0,0.11994293628698803,-0.11994293628698803,dB,bcc,2.923486 +13,Tetra,allKp,DMol3,V,LDA,2.92699672581797,0.00043395572782548,33.0,1.0,0.0013759558278471267,0.0013759558278471267,dB,bcc,2.927037 +14,Tetra,allKp,DMol3,V,LDA,2.92699672581797,0.00043395572782548,35.0,1.0,0.011538305287165042,-0.011538305287165042,dB,bcc,2.926659 +15,Tetra,allKp,DMol3,V,LDA,2.92699672581797,0.00043395572782548,37.0,1.0,0.06550312014762838,0.06550312014762838,dB,bcc,2.928914 +16,Tetra,allKp,DMol3,V,LDA,2.92699672581797,0.00043395572782548,39.0,1.0,0.06218914308902116,0.06218914308902116,dB,bcc,2.928817 +17,Tetra,allKp,DMol3,V,LDA,2.92699672581797,0.00043395572782548,41.0,1.0,0.04456015172566447,0.04456015172566447,dB,bcc,2.928301 +18,Tetra,allKp,DMol3,V,LDA,2.92699672581797,0.00043395572782548,43.0,1.0,0.0684908800986045,-0.0684908800986045,dB,bcc,2.924992 +19,Tetra,allKp,DMol3,V,LDA,2.92699672581797,0.00043395572782548,45.0,1.0,0.011693698835080195,0.011693698835080195,dB,bcc,2.927339 +20,Tetra,allKp,DMol3,V,LDA,2.92699672581797,0.00043395572782548,47.0,1.0,0.02020071210926078,0.02020071210926078,dB,bcc,2.927588 +21,Tetra,allKp,DMol3,V,LDA,2.92699672581797,0.00043395572782548,49.0,1.0,0.007935580521193385,0.007935580521193385,dB,bcc,2.927229 +22,Tetra,allKp,DMol3,V,LDA,2.92699672581797,0.00043395572782548,51.0,1.0,0.045414269524274416,0.045414269524274416,dB,bcc,2.928326 +23,Tetra,allKp,DMol3,V,LDA,2.92699672581797,0.00043395572782548,53.0,1.0,0.06565520900721097,-0.06565520900721097,dB,bcc,2.925075 +24,Tetra,allKp,DMol3,V,LDA,2.92699672581797,0.00043395572782548,55.0,1.0,0.00460286876243769,-0.00460286876243769,dB,bcc,2.926862 +25,Tetra,allKp,DMol3,V,LDA,2.92699672581797,0.00043395572782548,57.0,1.0,0.01104456930813542,0.01104456930813542,dB,bcc,2.92732 +26,Tetra,allKp,DMol3,V,LDA,2.92699672581797,0.00043395572782548,59.0,1.0,0.01104456930813542,0.01104456930813542,dB,bcc,2.92732 +0,Tetra,allKp,DMol3,W,LDA,335.642163511457,0.00423176310083962,9.0,1.0,0.4755026885656809,-0.4755026885656809,B,bcc,334.046176 +1,Tetra,allKp,DMol3,W,LDA,335.642163511457,0.00423176310083962,11.0,1.0,0.33354465268328604,0.33354465268328604,B,bcc,336.76168 +2,Tetra,allKp,DMol3,W,LDA,335.642163511457,0.00423176310083962,13.0,1.0,0.11358034028522207,-0.11358034028522207,B,bcc,335.26094 +3,Tetra,allKp,DMol3,W,LDA,335.642163511457,0.00423176310083962,15.0,1.0,0.032388209933376,0.032388209933376,B,bcc,335.750872 +4,Tetra,allKp,DMol3,W,LDA,335.642163511457,0.00423176310083962,17.0,1.0,0.07990519088876448,-0.07990519088876448,B,bcc,335.373968 +5,Tetra,allKp,DMol3,W,LDA,335.642163511457,0.00423176310083962,19.0,1.0,0.011188549182886264,0.011188549182886264,B,bcc,335.679717 +6,Tetra,allKp,DMol3,W,LDA,335.642163511457,0.00423176310083962,21.0,1.0,0.018055094992531814,-0.018055094992531814,B,bcc,335.581563 +7,Tetra,allKp,DMol3,W,LDA,335.642163511457,0.00423176310083962,23.0,1.0,0.027422213733249472,-0.027422213733249472,B,bcc,335.550123 +8,Tetra,allKp,DMol3,W,LDA,335.642163511457,0.00423176310083962,25.0,1.0,0.004863367369058164,-0.004863367369058164,B,bcc,335.62584 +9,Tetra,allKp,DMol3,W,LDA,335.642163511457,0.00423176310083962,27.0,1.0,0.00329056139474266,-0.00329056139474266,B,bcc,335.631119 +10,Tetra,allKp,DMol3,W,LDA,335.642163511457,0.00423176310083962,29.0,1.0,0.011012170865636184,0.011012170865636184,B,bcc,335.679125 +11,Tetra,allKp,DMol3,W,LDA,335.642163511457,0.00423176310083962,31.0,1.0,0.013691221322212049,-0.013691221322212049,B,bcc,335.59621 +12,Tetra,allKp,DMol3,W,LDA,335.642163511457,0.00423176310083962,33.0,1.0,0.006818723612537815,-0.006818723612537815,B,bcc,335.619277 +13,Tetra,allKp,DMol3,W,LDA,335.642163511457,0.00423176310083962,35.0,1.0,0.002731036935602636,-0.002731036935602636,B,bcc,335.6329970000001 +14,Tetra,allKp,DMol3,W,LDA,335.642163511457,0.00423176310083962,37.0,1.0,0.00023223796880823607,0.00023223796880823607,B,bcc,335.642943 +15,Tetra,allKp,DMol3,W,LDA,335.642163511457,0.00423176310083962,39.0,1.0,0.007117553768283294,-0.007117553768283294,B,bcc,335.6182740000001 +16,Tetra,allKp,DMol3,W,LDA,335.642163511457,0.00423176310083962,41.0,1.0,0.0016808113134431366,-0.0016808113134431366,B,bcc,335.636522 +17,Tetra,allKp,DMol3,W,LDA,335.642163511457,0.00423176310083962,43.0,1.0,0.0030417845452374178,-0.0030417845452374178,B,bcc,335.631954 +18,Tetra,allKp,DMol3,W,LDA,335.642163511457,0.00423176310083962,45.0,1.0,0.003950490402726054,-0.003950490402726054,B,bcc,335.628904 +19,Tetra,allKp,DMol3,W,LDA,335.642163511457,0.00423176310083962,47.0,1.0,0.006981694794202651,-0.006981694794202651,B,bcc,335.61873 +20,Tetra,allKp,DMol3,W,LDA,335.642163511457,0.00423176310083962,49.0,1.0,0.0013042197711982386,-0.0013042197711982386,B,bcc,335.637786 +21,Tetra,allKp,DMol3,W,LDA,335.642163511457,0.00423176310083962,51.0,1.0,0.0028889431993691763,-0.0028889431993691763,B,bcc,335.632467 +22,Tetra,allKp,DMol3,W,LDA,335.642163511457,0.00423176310083962,53.0,1.0,0.0011397589078205265,-0.0011397589078205265,B,bcc,335.638338 +23,Tetra,allKp,DMol3,W,LDA,335.642163511457,0.00423176310083962,55.0,1.0,0.006477586495547125,-0.006477586495547125,B,bcc,335.620422 +24,Tetra,allKp,DMol3,W,LDA,335.642163511457,0.00423176310083962,57.0,1.0,0.0005608617592346346,0.0005608617592346346,B,bcc,335.644046 +25,Tetra,allKp,DMol3,W,LDA,335.642163511457,0.00423176310083962,59.0,1.0,0.0001768286352312442,-0.0001768286352312442,B,bcc,335.64157 +0,Tetra,allKp,DMol3,W,LDA,9.37238483439857,5.57351640128489e-06,9.0,1.0,0.04671346384926039,0.04671346384926039,E0,bcc,9.376763 +1,Tetra,allKp,DMol3,W,LDA,9.37238483439857,5.57351640128489e-06,11.0,1.0,0.042466945945515935,0.042466945945515935,E0,bcc,9.376365 +2,Tetra,allKp,DMol3,W,LDA,9.37238483439857,5.57351640128489e-06,13.0,1.0,0.015334043862089263,0.015334043862089263,E0,bcc,9.373822 +3,Tetra,allKp,DMol3,W,LDA,9.37238483439857,5.57351640128489e-06,15.0,1.0,0.016080918870275143,0.016080918870275143,E0,bcc,9.373892 +4,Tetra,allKp,DMol3,W,LDA,9.37238483439857,5.57351640128489e-06,17.0,1.0,0.010724758097208634,0.010724758097208634,E0,bcc,9.37339 +5,Tetra,allKp,DMol3,W,LDA,9.37238483439857,5.57351640128489e-06,19.0,1.0,0.004290963383756665,0.004290963383756665,E0,bcc,9.372787 +6,Tetra,allKp,DMol3,W,LDA,9.37238483439857,5.57351640128489e-06,21.0,1.0,0.006478240193483141,0.006478240193483141,E0,bcc,9.372992 +7,Tetra,allKp,DMol3,W,LDA,9.37238483439857,5.57351640128489e-06,23.0,1.0,0.0020396687161948943,0.0020396687161948943,E0,bcc,9.372576 +8,Tetra,allKp,DMol3,W,LDA,9.37238483439857,5.57351640128489e-06,25.0,1.0,0.004280293740790434,0.004280293740790434,E0,bcc,9.372786 +9,Tetra,allKp,DMol3,W,LDA,9.37238483439857,5.57351640128489e-06,27.0,1.0,0.0010687312055665198,0.0010687312055665198,E0,bcc,9.372485 +10,Tetra,allKp,DMol3,W,LDA,9.37238483439857,5.57351640128489e-06,29.0,1.0,0.0014528383526351673,0.0014528383526351673,E0,bcc,9.372521 +11,Tetra,allKp,DMol3,W,LDA,9.37238483439857,5.57351640128489e-06,31.0,1.0,0.0019329722864757151,0.0019329722864757151,E0,bcc,9.372566 +12,Tetra,allKp,DMol3,W,LDA,9.37238483439857,5.57351640128489e-06,33.0,1.0,0.0007806508452508192,0.0007806508452508192,E0,bcc,9.372458 +13,Tetra,allKp,DMol3,W,LDA,9.37238483439857,5.57351640128489e-06,35.0,1.0,0.0013354722799118505,0.0013354722799118505,E0,bcc,9.37251 +14,Tetra,allKp,DMol3,W,LDA,9.37238483439857,5.57351640128489e-06,37.0,1.0,0.0004605615560174697,0.0004605615560174697,E0,bcc,9.372428 +15,Tetra,allKp,DMol3,W,LDA,9.37238483439857,5.57351640128489e-06,39.0,1.0,0.0007699812022845872,0.0007699812022845872,E0,bcc,9.372457 +16,Tetra,allKp,DMol3,W,LDA,9.37238483439857,5.57351640128489e-06,41.0,1.0,0.0007806508452508192,0.0007806508452508192,E0,bcc,9.372458 +17,Tetra,allKp,DMol3,W,LDA,9.37238483439857,5.57351640128489e-06,43.0,1.0,0.00036453476926452265,0.00036453476926452265,E0,bcc,9.372419 +18,Tetra,allKp,DMol3,W,LDA,9.37238483439857,5.57351640128489e-06,45.0,1.0,0.0007699812022845872,0.0007699812022845872,E0,bcc,9.372457 +19,Tetra,allKp,DMol3,W,LDA,9.37238483439857,5.57351640128489e-06,47.0,1.0,0.00035386512627933765,0.00035386512627933765,E0,bcc,9.372418 +20,Tetra,allKp,DMol3,W,LDA,9.37238483439857,5.57351640128489e-06,49.0,1.0,0.00037520441223075465,0.00037520441223075465,E0,bcc,9.37242 +21,Tetra,allKp,DMol3,W,LDA,9.37238483439857,5.57351640128489e-06,51.0,1.0,0.00040721334114840365,0.00040721334114840365,E0,bcc,9.372423 +22,Tetra,allKp,DMol3,W,LDA,9.37238483439857,5.57351640128489e-06,53.0,1.0,0.00017248119572072236,0.00017248119572072236,E0,bcc,9.372401 +23,Tetra,allKp,DMol3,W,LDA,9.37238483439857,5.57351640128489e-06,55.0,1.0,0.0004498919130512378,0.0004498919130512378,E0,bcc,9.372427 +24,Tetra,allKp,DMol3,W,LDA,9.37238483439857,5.57351640128489e-06,57.0,1.0,0.0001618115527544904,0.0001618115527544904,E0,bcc,9.3724 +25,Tetra,allKp,DMol3,W,LDA,9.37238483439857,5.57351640128489e-06,59.0,1.0,0.00020449012463837136,0.00020449012463837136,E0,bcc,9.372404 +0,Tetra,allKp,DMol3,W,LDA,15.569445897086403,2.38799442750061e-05,9.0,1.0,0.011213610927090006,-0.011213610927090006,v0,bcc,15.5677 +1,Tetra,allKp,DMol3,W,LDA,15.569445897086403,2.38799442750061e-05,11.0,1.0,0.04145364553278787,0.04145364553278787,v0,bcc,15.5759 +2,Tetra,allKp,DMol3,W,LDA,15.569445897086403,2.38799442750061e-05,13.0,1.0,0.02090056984112014,0.02090056984112014,v0,bcc,15.5727 +3,Tetra,allKp,DMol3,W,LDA,15.569445897086403,2.38799442750061e-05,15.0,1.0,0.016404584533568894,0.016404584533568894,v0,bcc,15.572000000000001 +4,Tetra,allKp,DMol3,W,LDA,15.569445897086403,2.38799442750061e-05,17.0,1.0,0.004201195841652232,0.004201195841652232,v0,bcc,15.5701 +5,Tetra,allKp,DMol3,W,LDA,15.569445897086403,2.38799442750061e-05,19.0,1.0,0.002221640311987515,-0.002221640311987515,v0,bcc,15.5691 +6,Tetra,allKp,DMol3,W,LDA,15.569445897086403,2.38799442750061e-05,21.0,1.0,0.0054857630723779,0.0054857630723779,v0,bcc,15.5703 +7,Tetra,allKp,DMol3,W,LDA,15.569445897086403,2.38799442750061e-05,23.0,1.0,0.0003474941494638201,0.0003474941494638201,v0,bcc,15.5695 +8,Tetra,allKp,DMol3,W,LDA,15.569445897086403,2.38799442750061e-05,25.0,1.0,0.0035589122262893983,0.0035589122262893983,v0,bcc,15.57 +9,Tetra,allKp,DMol3,W,LDA,15.569445897086403,2.38799442750061e-05,27.0,1.0,0.0009370730812618477,-0.0009370730812618477,v0,bcc,15.5693 +10,Tetra,allKp,DMol3,W,LDA,15.569445897086403,2.38799442750061e-05,29.0,1.0,0.0003474941494638201,0.0003474941494638201,v0,bcc,15.5695 +11,Tetra,allKp,DMol3,W,LDA,15.569445897086403,2.38799442750061e-05,31.0,1.0,0.00029478946589901365,-0.00029478946589901365,v0,bcc,15.5694 +12,Tetra,allKp,DMol3,W,LDA,15.569445897086403,2.38799442750061e-05,33.0,1.0,0.00029478946589901365,-0.00029478946589901365,v0,bcc,15.5694 +13,Tetra,allKp,DMol3,W,LDA,15.569445897086403,2.38799442750061e-05,35.0,1.0,0.0003474941494638201,0.0003474941494638201,v0,bcc,15.5695 +14,Tetra,allKp,DMol3,W,LDA,15.569445897086403,2.38799442750061e-05,37.0,1.0,0.0003474941494638201,0.0003474941494638201,v0,bcc,15.5695 +15,Tetra,allKp,DMol3,W,LDA,15.569445897086403,2.38799442750061e-05,39.0,1.0,0.00029478946589901365,-0.00029478946589901365,v0,bcc,15.5694 +16,Tetra,allKp,DMol3,W,LDA,15.569445897086403,2.38799442750061e-05,41.0,1.0,0.00029478946589901365,-0.00029478946589901365,v0,bcc,15.5694 +17,Tetra,allKp,DMol3,W,LDA,15.569445897086403,2.38799442750061e-05,43.0,1.0,0.00029478946589901365,-0.00029478946589901365,v0,bcc,15.5694 +18,Tetra,allKp,DMol3,W,LDA,15.569445897086403,2.38799442750061e-05,45.0,1.0,0.0003474941494638201,0.0003474941494638201,v0,bcc,15.5695 +19,Tetra,allKp,DMol3,W,LDA,15.569445897086403,2.38799442750061e-05,47.0,1.0,0.00029478946589901365,-0.00029478946589901365,v0,bcc,15.5694 +20,Tetra,allKp,DMol3,W,LDA,15.569445897086403,2.38799442750061e-05,49.0,1.0,0.00029478946589901365,-0.00029478946589901365,v0,bcc,15.5694 +21,Tetra,allKp,DMol3,W,LDA,15.569445897086403,2.38799442750061e-05,51.0,1.0,0.00029478946589901365,-0.00029478946589901365,v0,bcc,15.5694 +22,Tetra,allKp,DMol3,W,LDA,15.569445897086403,2.38799442750061e-05,53.0,1.0,0.00029478946589901365,-0.00029478946589901365,v0,bcc,15.5694 +23,Tetra,allKp,DMol3,W,LDA,15.569445897086403,2.38799442750061e-05,55.0,1.0,0.00029478946589901365,-0.00029478946589901365,v0,bcc,15.5694 +24,Tetra,allKp,DMol3,W,LDA,15.569445897086403,2.38799442750061e-05,57.0,1.0,0.00029478946589901365,-0.00029478946589901365,v0,bcc,15.5694 +25,Tetra,allKp,DMol3,W,LDA,15.569445897086403,2.38799442750061e-05,59.0,1.0,0.0003474941494638201,0.0003474941494638201,v0,bcc,15.5695 +0,Tetra,allKp,DMol3,W,LDA,4.18660753467942,0.00033424880926735,9.0,1.0,1.8363905544938268,1.8363905544938268,dB,bcc,4.26349 +1,Tetra,allKp,DMol3,W,LDA,4.18660753467942,0.00033424880926735,11.0,1.0,0.06481298517003563,0.06481298517003563,dB,bcc,4.189321 +2,Tetra,allKp,DMol3,W,LDA,4.18660753467942,0.00033424880926735,13.0,1.0,0.5508883860828954,-0.5508883860828954,dB,bcc,4.163544 +3,Tetra,allKp,DMol3,W,LDA,4.18660753467942,0.00033424880926735,15.0,1.0,0.09770523378503562,-0.09770523378503562,dB,bcc,4.182517 +4,Tetra,allKp,DMol3,W,LDA,4.18660753467942,0.00033424880926735,17.0,1.0,0.1113900761404032,0.1113900761404032,dB,bcc,4.191271 +5,Tetra,allKp,DMol3,W,LDA,4.18660753467942,0.00033424880926735,19.0,1.0,0.22635189093035685,0.22635189093035685,dB,bcc,4.196084 +6,Tetra,allKp,DMol3,W,LDA,4.18660753467942,0.00033424880926735,21.0,1.0,0.1455960375776371,-0.1455960375776371,dB,bcc,4.180512 +7,Tetra,allKp,DMol3,W,LDA,4.18660753467942,0.00033424880926735,23.0,1.0,0.032232907178460904,0.032232907178460904,dB,bcc,4.187957 +8,Tetra,allKp,DMol3,W,LDA,4.18660753467942,0.00033424880926735,25.0,1.0,0.10011768824042178,-0.10011768824042178,dB,bcc,4.182416 +9,Tetra,allKp,DMol3,W,LDA,4.18660753467942,0.00033424880926735,27.0,1.0,0.04783026123161064,0.04783026123161064,dB,bcc,4.18861 +10,Tetra,allKp,DMol3,W,LDA,4.18660753467942,0.00033424880926735,29.0,1.0,0.08879421559785704,0.08879421559785704,dB,bcc,4.190325 +11,Tetra,allKp,DMol3,W,LDA,4.18660753467942,0.00033424880926735,31.0,1.0,0.03777438671956193,0.03777438671956193,dB,bcc,4.188189 +12,Tetra,allKp,DMol3,W,LDA,4.18660753467942,0.00033424880926735,33.0,1.0,0.029462167407931613,0.029462167407931613,dB,bcc,4.1878410000000015 +13,Tetra,allKp,DMol3,W,LDA,4.18660753467942,0.00033424880926735,35.0,1.0,0.010281960203180871,0.010281960203180871,dB,bcc,4.1870379999999985 +14,Tetra,allKp,DMol3,W,LDA,4.18660753467942,0.00033424880926735,37.0,1.0,0.023134116857082363,-0.023134116857082363,dB,bcc,4.185639 +15,Tetra,allKp,DMol3,W,LDA,4.18660753467942,0.00033424880926735,39.0,1.0,0.04212158187678888,0.04212158187678888,dB,bcc,4.188371 +16,Tetra,allKp,DMol3,W,LDA,4.18660753467942,0.00033424880926735,41.0,1.0,0.01871360795323466,0.01871360795323466,dB,bcc,4.187391000000001 +17,Tetra,allKp,DMol3,W,LDA,4.18660753467942,0.00033424880926735,43.0,1.0,0.028291768711737983,0.028291768711737983,dB,bcc,4.187792 +18,Tetra,allKp,DMol3,W,LDA,4.18660753467942,0.00033424880926735,45.0,1.0,0.007296249243548727,0.007296249243548727,dB,bcc,4.186913 +19,Tetra,allKp,DMol3,W,LDA,4.18660753467942,0.00033424880926735,47.0,1.0,0.007272363555889488,0.007272363555889488,dB,bcc,4.186912 +20,Tetra,allKp,DMol3,W,LDA,4.18660753467942,0.00033424880926735,49.0,1.0,0.05265517014240419,0.05265517014240419,dB,bcc,4.188812 +21,Tetra,allKp,DMol3,W,LDA,4.18660753467942,0.00033424880926735,51.0,1.0,0.013625956477998576,0.013625956477998576,dB,bcc,4.187178 +22,Tetra,allKp,DMol3,W,LDA,4.18660753467942,0.00033424880926735,53.0,1.0,0.022009832852670254,0.022009832852670254,dB,bcc,4.1875290000000005 +23,Tetra,allKp,DMol3,W,LDA,4.18660753467942,0.00033424880926735,55.0,1.0,0.020122863526169158,0.020122863526169158,dB,bcc,4.18745 +24,Tetra,allKp,DMol3,W,LDA,4.18660753467942,0.00033424880926735,57.0,1.0,0.016802752939053117,0.016802752939053117,dB,bcc,4.187311 +25,Tetra,allKp,DMol3,W,LDA,4.18660753467942,0.00033424880926735,59.0,1.0,0.010379159637503285,-0.010379159637503285,dB,bcc,4.186173 +0,Tetra,allKp,DMol3,Y,LDA,43.5932508496783,0.00118982739761661,7.0,1.0,1.007163131365643,1.007163131365643,B,hcp,44.032306 +1,Tetra,allKp,DMol3,Y,LDA,43.5932508496783,0.00118982739761661,9.0,1.0,0.506975612082242,0.506975612082242,B,hcp,43.814258 +2,Tetra,allKp,DMol3,Y,LDA,43.5932508496783,0.00118982739761661,11.0,1.0,0.2835618983877917,-0.2835618983877917,B,hcp,43.469637 +3,Tetra,allKp,DMol3,Y,LDA,43.5932508496783,0.00118982739761661,13.0,1.0,0.2077038255085088,-0.2077038255085088,B,hcp,43.502706 +4,Tetra,allKp,DMol3,Y,LDA,43.5932508496783,0.00118982739761661,15.0,1.0,0.09634324007293088,0.09634324007293088,B,hcp,43.63525 +5,Tetra,allKp,DMol3,Y,LDA,43.5932508496783,0.00118982739761661,17.0,1.0,0.015414885440569185,-0.015414885440569185,B,hcp,43.586531 +6,Tetra,allKp,DMol3,Y,LDA,43.5932508496783,0.00118982739761661,19.0,1.0,0.05471523654877309,0.05471523654877309,B,hcp,43.617103 +7,Tetra,allKp,DMol3,Y,LDA,43.5932508496783,0.00118982739761661,21.0,1.0,0.058043043785719776,-0.058043043785719776,B,hcp,43.567948 +8,Tetra,allKp,DMol3,Y,LDA,43.5932508496783,0.00118982739761661,23.0,1.0,0.011801940846401428,-0.011801940846401428,B,hcp,43.588106 +9,Tetra,allKp,DMol3,Y,LDA,43.5932508496783,0.00118982739761661,25.0,1.0,0.030284849292905324,0.030284849292905324,B,hcp,43.606453 +10,Tetra,allKp,DMol3,Y,LDA,43.5932508496783,0.00118982739761661,27.0,1.0,0.02078567242655165,0.02078567242655165,B,hcp,43.602312 +11,Tetra,allKp,DMol3,Y,LDA,43.5932508496783,0.00118982739761661,29.0,1.0,0.013588914712334305,-0.013588914712334305,B,hcp,43.587327 +12,Tetra,allKp,DMol3,Y,LDA,43.5932508496783,0.00118982739761661,31.0,1.0,0.00748086058767156,0.00748086058767156,B,hcp,43.596512 +13,Tetra,allKp,DMol3,Y,LDA,43.5932508496783,0.00118982739761661,33.0,1.0,0.0059049285646889564,0.0059049285646889564,B,hcp,43.595825 +14,Tetra,allKp,DMol3,Y,LDA,43.5932508496783,0.00118982739761661,35.0,1.0,0.02172847892065084,0.02172847892065084,B,hcp,43.602723 +15,Tetra,allKp,DMol3,Y,LDA,43.5932508496783,0.00118982739761661,37.0,1.0,0.003984906580360922,0.003984906580360922,B,hcp,43.594988 +16,Tetra,allKp,DMol3,Y,LDA,43.5932508496783,0.00118982739761661,39.0,1.0,0.0011787367729718893,-0.0011787367729718893,B,hcp,43.592737 +17,Tetra,allKp,DMol3,Y,LDA,43.5932508496783,0.00118982739761661,41.0,1.0,0.0017705715064997192,-0.0017705715064997192,B,hcp,43.592479 +18,Tetra,allKp,DMol3,Y,LDA,43.5932508496783,0.00118982739761661,43.0,1.0,0.0060746796122836426,0.0060746796122836426,B,hcp,43.595899 +19,Tetra,allKp,DMol3,Y,LDA,43.5932508496783,0.00118982739761661,45.0,1.0,0.0158537163138632,0.0158537163138632,B,hcp,43.600162 +20,Tetra,allKp,DMol3,Y,LDA,43.5932508496783,0.00118982739761661,47.0,1.0,0.005888871033167218,0.005888871033167218,B,hcp,43.595818 +21,Tetra,allKp,DMol3,Y,LDA,43.5932508496783,0.00118982739761661,49.0,1.0,0.005969158690824807,0.005969158690824807,B,hcp,43.59585300000001 +22,Tetra,allKp,DMol3,Y,LDA,43.5932508496783,0.00118982739761661,51.0,1.0,0.0031728542715707144,0.0031728542715707144,B,hcp,43.594634 +23,Tetra,allKp,DMol3,Y,LDA,43.5932508496783,0.00118982739761661,53.0,1.0,0.005436966217260476,0.005436966217260476,B,hcp,43.595621 +24,Tetra,allKp,DMol3,Y,LDA,43.5932508496783,0.00118982739761661,55.0,1.0,0.010210640947736221,0.010210640947736221,B,hcp,43.59770200000001 +25,Tetra,allKp,DMol3,Y,LDA,43.5932508496783,0.00118982739761661,57.0,1.0,0.005969158690824807,0.005969158690824807,B,hcp,43.59585300000001 +26,Tetra,allKp,DMol3,Y,LDA,43.5932508496783,0.00118982739761661,59.0,1.0,0.0046242242526311345,-0.0046242242526311345,B,hcp,43.591235 +0,Tetra,allKp,DMol3,Y,LDA,6.661999371783852,9.17630915118338e-07,7.0,1.0,0.03278853181981498,-0.03278853181981498,E0,hcp,6.659814999999999 +1,Tetra,allKp,DMol3,Y,LDA,6.661999371783852,9.17630915118338e-07,9.0,1.0,0.021860881434798918,-0.021860881434798918,E0,hcp,6.660543 +2,Tetra,allKp,DMol3,Y,LDA,6.661999371783852,9.17630915118338e-07,11.0,1.0,0.013909160965579443,0.013909160965579443,E0,hcp,6.662926 +3,Tetra,allKp,DMol3,Y,LDA,6.661999371783852,9.17630915118338e-07,13.0,1.0,0.002396100738520847,0.002396100738520847,E0,hcp,6.662159 +4,Tetra,allKp,DMol3,Y,LDA,6.661999371783852,9.17630915118338e-07,15.0,1.0,0.0013153441070320787,0.0013153441070320787,E0,hcp,6.662087 +5,Tetra,allKp,DMol3,Y,LDA,6.661999371783852,9.17630915118338e-07,17.0,1.0,0.0008650288439306456,0.0008650288439306456,E0,hcp,6.662057000000001 +6,Tetra,allKp,DMol3,Y,LDA,6.661999371783852,9.17630915118338e-07,19.0,1.0,0.00017069626123997978,-0.00017069626123997978,E0,hcp,6.661988000000001 +7,Tetra,allKp,DMol3,Y,LDA,6.661999371783852,9.17630915118338e-07,21.0,1.0,0.0008650288439306456,0.0008650288439306456,E0,hcp,6.662057000000001 +8,Tetra,allKp,DMol3,Y,LDA,6.661999371783852,9.17630915118338e-07,23.0,1.0,0.0007599552825216466,0.0007599552825216466,E0,hcp,6.66205 +9,Tetra,allKp,DMol3,Y,LDA,6.661999371783852,9.17630915118338e-07,25.0,1.0,5.446137029740469e-05,5.446137029740469e-05,E0,hcp,6.662003 +10,Tetra,allKp,DMol3,Y,LDA,6.661999371783852,9.17630915118338e-07,27.0,1.0,8.448238785616504e-05,8.448238785616504e-05,E0,hcp,6.6620050000000015 +11,Tetra,allKp,DMol3,Y,LDA,6.661999371783852,9.17630915118338e-07,29.0,1.0,0.00026460849308873905,0.00026460849308873905,E0,hcp,6.662017 +12,Tetra,allKp,DMol3,Y,LDA,6.661999371783852,9.17630915118338e-07,31.0,1.0,6.947187907011886e-05,6.947187907011886e-05,E0,hcp,6.662004 +13,Tetra,allKp,DMol3,Y,LDA,6.661999371783852,9.17630915118338e-07,33.0,1.0,0.00014452442292035768,0.00014452442292035768,E0,hcp,6.6620089999999985 +14,Tetra,allKp,DMol3,Y,LDA,6.661999371783852,9.17630915118338e-07,35.0,1.0,9.4298439925942e-06,9.4298439925942e-06,E0,hcp,6.662000000000001 +15,Tetra,allKp,DMol3,Y,LDA,6.661999371783852,9.17630915118338e-07,37.0,1.0,2.444035275197636e-05,2.444035275197636e-05,E0,hcp,6.662000999999999 +16,Tetra,allKp,DMol3,Y,LDA,6.661999371783852,9.17630915118338e-07,39.0,1.0,3.945086153802254e-05,3.945086153802254e-05,E0,hcp,6.662002 +17,Tetra,allKp,DMol3,Y,LDA,6.661999371783852,9.17630915118338e-07,41.0,1.0,9.94928966155472e-05,9.94928966155472e-05,E0,hcp,6.662006 +18,Tetra,allKp,DMol3,Y,LDA,6.661999371783852,9.17630915118338e-07,43.0,1.0,2.444035275197636e-05,2.444035275197636e-05,E0,hcp,6.662000999999999 +19,Tetra,allKp,DMol3,Y,LDA,6.661999371783852,9.17630915118338e-07,45.0,1.0,6.562269985764463e-05,-6.562269985764463e-05,E0,hcp,6.661995 +20,Tetra,allKp,DMol3,Y,LDA,6.661999371783852,9.17630915118338e-07,47.0,1.0,9.4298439925942e-06,9.4298439925942e-06,E0,hcp,6.662000000000001 +21,Tetra,allKp,DMol3,Y,LDA,6.661999371783852,9.17630915118338e-07,49.0,1.0,5.58066476678796e-06,-5.58066476678796e-06,E0,hcp,6.661999000000002 +22,Tetra,allKp,DMol3,Y,LDA,6.661999371783852,9.17630915118338e-07,51.0,1.0,2.444035275197636e-05,2.444035275197636e-05,E0,hcp,6.662000999999999 +23,Tetra,allKp,DMol3,Y,LDA,6.661999371783852,9.17630915118338e-07,53.0,1.0,5.58066476678796e-06,-5.58066476678796e-06,E0,hcp,6.661999000000002 +24,Tetra,allKp,DMol3,Y,LDA,6.661999371783852,9.17630915118338e-07,55.0,1.0,2.059117355283414e-05,-2.059117355283414e-05,E0,hcp,6.661998 +25,Tetra,allKp,DMol3,Y,LDA,6.661999371783852,9.17630915118338e-07,57.0,1.0,5.58066476678796e-06,-5.58066476678796e-06,E0,hcp,6.661999000000002 +26,Tetra,allKp,DMol3,Y,LDA,6.661999371783852,9.17630915118338e-07,59.0,1.0,3.945086153802254e-05,3.945086153802254e-05,E0,hcp,6.662002 +0,Tetra,allKp,DMol3,Y,LDA,29.8670007806945,3.2850299775283304e-05,7.0,1.0,0.20625030664049476,-0.20625030664049476,v0,hcp,29.8054 +1,Tetra,allKp,DMol3,Y,LDA,29.8670007806945,3.2850299775283304e-05,9.0,1.0,0.05658680233277165,-0.05658680233277165,v0,hcp,29.8501 +2,Tetra,allKp,DMol3,Y,LDA,29.8670007806945,3.2850299775283304e-05,11.0,1.0,0.003685608416402439,-0.003685608416402439,v0,hcp,29.8659 +3,Tetra,allKp,DMol3,Y,LDA,29.8670007806945,3.2850299775283304e-05,13.0,1.0,0.03114065842362977,-0.03114065842362977,v0,hcp,29.8577 +4,Tetra,allKp,DMol3,Y,LDA,29.8670007806945,3.2850299775283304e-05,15.0,1.0,0.03917105500951572,0.03917105500951572,v0,hcp,29.8787 +5,Tetra,allKp,DMol3,Y,LDA,29.8670007806945,3.2850299775283304e-05,17.0,1.0,0.00033743158624812184,-0.00033743158624812184,v0,hcp,29.8669 +6,Tetra,allKp,DMol3,Y,LDA,29.8670007806945,3.2850299775283304e-05,19.0,1.0,0.004684833658977405,0.004684833658977405,v0,hcp,29.8684 +7,Tetra,allKp,DMol3,Y,LDA,29.8670007806945,3.2850299775283304e-05,21.0,1.0,0.0040204260994166794,-0.0040204260994166794,v0,hcp,29.8658 +8,Tetra,allKp,DMol3,Y,LDA,29.8670007806945,3.2850299775283304e-05,23.0,1.0,0.002341109877865816,0.002341109877865816,v0,hcp,29.8677 +9,Tetra,allKp,DMol3,Y,LDA,29.8670007806945,3.2850299775283304e-05,25.0,1.0,0.0016714745118373312,0.0016714745118373312,v0,hcp,29.8675 +10,Tetra,allKp,DMol3,Y,LDA,29.8670007806945,3.2850299775283304e-05,27.0,1.0,0.001336656828823089,0.001336656828823089,v0,hcp,29.8674 +11,Tetra,allKp,DMol3,Y,LDA,29.8670007806945,3.2850299775283304e-05,29.0,1.0,0.001336656828823089,0.001336656828823089,v0,hcp,29.8674 +12,Tetra,allKp,DMol3,Y,LDA,29.8670007806945,3.2850299775283304e-05,31.0,1.0,0.00033220377978036256,0.00033220377978036256,v0,hcp,29.8671 +13,Tetra,allKp,DMol3,Y,LDA,29.8670007806945,3.2850299775283304e-05,33.0,1.0,0.0010018391458088466,0.0010018391458088466,v0,hcp,29.8673 +14,Tetra,allKp,DMol3,Y,LDA,29.8670007806945,3.2850299775283304e-05,35.0,1.0,0.00033220377978036256,0.00033220377978036256,v0,hcp,29.8671 +15,Tetra,allKp,DMol3,Y,LDA,29.8670007806945,3.2850299775283304e-05,37.0,1.0,0.001336656828823089,0.001336656828823089,v0,hcp,29.8674 +16,Tetra,allKp,DMol3,Y,LDA,29.8670007806945,3.2850299775283304e-05,39.0,1.0,0.00033743158624812184,-0.00033743158624812184,v0,hcp,29.8669 +17,Tetra,allKp,DMol3,Y,LDA,29.8670007806945,3.2850299775283304e-05,41.0,1.0,0.0010018391458088466,0.0010018391458088466,v0,hcp,29.8673 +18,Tetra,allKp,DMol3,Y,LDA,29.8670007806945,3.2850299775283304e-05,43.0,1.0,0.0010018391458088466,0.0010018391458088466,v0,hcp,29.8673 +19,Tetra,allKp,DMol3,Y,LDA,29.8670007806945,3.2850299775283304e-05,45.0,1.0,0.0006670214627946048,0.0006670214627946048,v0,hcp,29.8672 +20,Tetra,allKp,DMol3,Y,LDA,29.8670007806945,3.2850299775283304e-05,47.0,1.0,0.00033220377978036256,0.00033220377978036256,v0,hcp,29.8671 +21,Tetra,allKp,DMol3,Y,LDA,29.8670007806945,3.2850299775283304e-05,49.0,1.0,2.6139032338796364e-06,-2.6139032338796364e-06,v0,hcp,29.866999999999997 +22,Tetra,allKp,DMol3,Y,LDA,29.8670007806945,3.2850299775283304e-05,51.0,1.0,0.00033220377978036256,0.00033220377978036256,v0,hcp,29.8671 +23,Tetra,allKp,DMol3,Y,LDA,29.8670007806945,3.2850299775283304e-05,53.0,1.0,0.00033220377978036256,0.00033220377978036256,v0,hcp,29.8671 +24,Tetra,allKp,DMol3,Y,LDA,29.8670007806945,3.2850299775283304e-05,55.0,1.0,2.6139032338796364e-06,-2.6139032338796364e-06,v0,hcp,29.866999999999997 +25,Tetra,allKp,DMol3,Y,LDA,29.8670007806945,3.2850299775283304e-05,57.0,1.0,2.6139032338796364e-06,-2.6139032338796364e-06,v0,hcp,29.866999999999997 +26,Tetra,allKp,DMol3,Y,LDA,29.8670007806945,3.2850299775283304e-05,59.0,1.0,0.00033220377978036256,0.00033220377978036256,v0,hcp,29.8671 +0,Tetra,allKp,DMol3,Y,LDA,3.65768351544722,0.0005771055435668572,7.0,1.0,7.922705267663043,7.922705267663043,dB,hcp,3.947471 +1,Tetra,allKp,DMol3,Y,LDA,3.65768351544722,0.0005771055435668572,9.0,1.0,2.6987431836543294,2.6987431836543294,dB,hcp,3.756395 +2,Tetra,allKp,DMol3,Y,LDA,3.65768351544722,0.0005771055435668572,11.0,1.0,2.088302178966424,2.088302178966424,dB,hcp,3.734067 +3,Tetra,allKp,DMol3,Y,LDA,3.65768351544722,0.0005771055435668572,13.0,1.0,0.00725827020458875,0.00725827020458875,dB,hcp,3.657949 +4,Tetra,allKp,DMol3,Y,LDA,3.65768351544722,0.0005771055435668572,15.0,1.0,1.3025051305291786,-1.3025051305291786,dB,hcp,3.610042 +5,Tetra,allKp,DMol3,Y,LDA,3.65768351544722,0.0005771055435668572,17.0,1.0,0.22936605962078574,0.22936605962078574,dB,hcp,3.666073 +6,Tetra,allKp,DMol3,Y,LDA,3.65768351544722,0.0005771055435668572,19.0,1.0,0.14871476507597478,-0.14871476507597478,dB,hcp,3.652244 +7,Tetra,allKp,DMol3,Y,LDA,3.65768351544722,0.0005771055435668572,21.0,1.0,0.21197800520563176,0.21197800520563176,dB,hcp,3.665437 +8,Tetra,allKp,DMol3,Y,LDA,3.65768351544722,0.0005771055435668572,23.0,1.0,0.06994822110701165,0.06994822110701165,dB,hcp,3.660242 +9,Tetra,allKp,DMol3,Y,LDA,3.65768351544722,0.0005771055435668572,25.0,1.0,0.031673474272105845,-0.031673474272105845,dB,hcp,3.656525 +10,Tetra,allKp,DMol3,Y,LDA,3.65768351544722,0.0005771055435668572,27.0,1.0,0.018167658421337364,-0.018167658421337364,dB,hcp,3.657019 +11,Tetra,allKp,DMol3,Y,LDA,3.65768351544722,0.0005771055435668572,29.0,1.0,0.11787557422645978,-0.11787557422645978,dB,hcp,3.653372 +12,Tetra,allKp,DMol3,Y,LDA,3.65768351544722,0.0005771055435668572,31.0,1.0,0.056032309633259836,0.056032309633259836,dB,hcp,3.659733 +13,Tetra,allKp,DMol3,Y,LDA,3.65768351544722,0.0005771055435668572,33.0,1.0,0.001873192334175341,-0.001873192334175341,dB,hcp,3.657615 +14,Tetra,allKp,DMol3,Y,LDA,3.65768351544722,0.0005771055435668572,35.0,1.0,0.020736746347153487,0.020736746347153487,dB,hcp,3.658442 +15,Tetra,allKp,DMol3,Y,LDA,3.65768351544722,0.0005771055435668572,37.0,1.0,0.07744014579876557,-0.07744014579876557,dB,hcp,3.654851 +16,Tetra,allKp,DMol3,Y,LDA,3.65768351544722,0.0005771055435668572,39.0,1.0,0.0013255535252015384,0.0013255535252015384,dB,hcp,3.657732 +17,Tetra,allKp,DMol3,Y,LDA,3.65768351544722,0.0005771055435668572,41.0,1.0,0.029732354989907006,-0.029732354989907006,dB,hcp,3.656596 +18,Tetra,allKp,DMol3,Y,LDA,3.65768351544722,0.0005771055435668572,43.0,1.0,0.029951072655512695,-0.029951072655512695,dB,hcp,3.656588 +19,Tetra,allKp,DMol3,Y,LDA,3.65768351544722,0.0005771055435668572,45.0,1.0,0.018277017254128062,-0.018277017254128062,dB,hcp,3.657015 +20,Tetra,allKp,DMol3,Y,LDA,3.65768351544722,0.0005771055435668572,47.0,1.0,0.003158158619581411,-0.003158158619581411,dB,hcp,3.657568 +21,Tetra,allKp,DMol3,Y,LDA,3.65768351544722,0.0005771055435668572,49.0,1.0,0.040530695083909316,0.040530695083909316,dB,hcp,3.659166 +22,Tetra,allKp,DMol3,Y,LDA,3.65768351544722,0.0005771055435668572,51.0,1.0,0.011824001473982935,0.011824001473982935,dB,hcp,3.658116 +23,Tetra,allKp,DMol3,Y,LDA,3.65768351544722,0.0005771055435668572,53.0,1.0,0.006547437791400634,0.006547437791400634,dB,hcp,3.657923 +24,Tetra,allKp,DMol3,Y,LDA,3.65768351544722,0.0005771055435668572,55.0,1.0,0.015624220913781515,0.015624220913781515,dB,hcp,3.658255000000001 +25,Tetra,allKp,DMol3,Y,LDA,3.65768351544722,0.0005771055435668572,57.0,1.0,0.040530695083909316,0.040530695083909316,dB,hcp,3.659166 +26,Tetra,allKp,DMol3,Y,LDA,3.65768351544722,0.0005771055435668572,59.0,1.0,0.041023654476475616,-0.041023654476475616,dB,hcp,3.656183 +0,Tetra,allKp,DMol3,Zn,LDA,93.71371729221792,0.00589443097763231,7.0,1.0,1.7241997804266642,1.7241997804266642,B,hcp,95.329529 +1,Tetra,allKp,DMol3,Zn,LDA,93.71371729221792,0.00589443097763231,9.0,1.0,0.5400834657318165,-0.5400834657318165,B,hcp,93.207585 +2,Tetra,allKp,DMol3,Zn,LDA,93.71371729221792,0.00589443097763231,11.0,1.0,0.13717980241575356,-0.13717980241575356,B,hcp,93.585161 +3,Tetra,allKp,DMol3,Zn,LDA,93.71371729221792,0.00589443097763231,13.0,1.0,0.347106824039191,0.347106824039191,B,hcp,94.039004 +4,Tetra,allKp,DMol3,Zn,LDA,93.71371729221792,0.00589443097763231,15.0,1.0,0.10955311045637496,-0.10955311045637496,B,hcp,93.611051 +5,Tetra,allKp,DMol3,Zn,LDA,93.71371729221792,0.00589443097763231,17.0,1.0,0.3533050462457949,-0.3533050462457949,B,hcp,93.382622 +6,Tetra,allKp,DMol3,Zn,LDA,93.71371729221792,0.00589443097763231,19.0,1.0,0.07917379645790686,0.07917379645790686,B,hcp,93.787914 +7,Tetra,allKp,DMol3,Zn,LDA,93.71371729221792,0.00589443097763231,21.0,1.0,0.09521156005335957,-0.09521156005335957,B,hcp,93.624491 +8,Tetra,allKp,DMol3,Zn,LDA,93.71371729221792,0.00589443097763231,23.0,1.0,0.15622610696510944,-0.15622610696510944,B,hcp,93.567312 +9,Tetra,allKp,DMol3,Zn,LDA,93.71371729221792,0.00589443097763231,25.0,1.0,0.004614364196473054,-0.004614364196473054,B,hcp,93.709393 +10,Tetra,allKp,DMol3,Zn,LDA,93.71371729221792,0.00589443097763231,27.0,1.0,0.008721997182750057,0.008721997182750057,B,hcp,93.721891 +11,Tetra,allKp,DMol3,Zn,LDA,93.71371729221792,0.00589443097763231,29.0,1.0,0.03816014693601591,-0.03816014693601591,B,hcp,93.677956 +12,Tetra,allKp,DMol3,Zn,LDA,93.71371729221792,0.00589443097763231,31.0,1.0,0.03788163914917731,-0.03788163914917731,B,hcp,93.678217 +13,Tetra,allKp,DMol3,Zn,LDA,93.71371729221792,0.00589443097763231,33.0,1.0,0.026944072807595032,-0.026944072807595032,B,hcp,93.688467 +14,Tetra,allKp,DMol3,Zn,LDA,93.71371729221792,0.00589443097763231,35.0,1.0,0.008811188432715486,-0.008811188432715486,B,hcp,93.70546 +15,Tetra,allKp,DMol3,Zn,LDA,93.71371729221792,0.00589443097763231,37.0,1.0,0.04174340037748898,-0.04174340037748898,B,hcp,93.674598 +16,Tetra,allKp,DMol3,Zn,LDA,93.71371729221792,0.00589443097763231,39.0,1.0,0.029845462357131994,-0.029845462357131994,B,hcp,93.685748 +17,Tetra,allKp,DMol3,Zn,LDA,93.71371729221792,0.00589443097763231,41.0,1.0,0.005837237467450224,-0.005837237467450224,B,hcp,93.708247 +18,Tetra,allKp,DMol3,Zn,LDA,93.71371729221792,0.00589443097763231,43.0,1.0,0.03193587137792756,-0.03193587137792756,B,hcp,93.683789 +19,Tetra,allKp,DMol3,Zn,LDA,93.71371729221792,0.00589443097763231,45.0,1.0,0.01941049052744585,-0.01941049052744585,B,hcp,93.695527 +20,Tetra,allKp,DMol3,Zn,LDA,93.71371729221792,0.00589443097763231,47.0,1.0,0.011627211610809185,-0.011627211610809185,B,hcp,93.702821 +21,Tetra,allKp,DMol3,Zn,LDA,93.71371729221792,0.00589443097763231,49.0,1.0,0.03609854906558662,-0.03609854906558662,B,hcp,93.679888 +22,Tetra,allKp,DMol3,Zn,LDA,93.71371729221792,0.00589443097763231,51.0,1.0,0.014697199743967078,-0.014697199743967078,B,hcp,93.699944 +23,Tetra,allKp,DMol3,Zn,LDA,93.71371729221792,0.00589443097763231,53.0,1.0,0.002825315075079427,0.002825315075079427,B,hcp,93.716365 +24,Tetra,allKp,DMol3,Zn,LDA,93.71371729221792,0.00589443097763231,55.0,1.0,0.027792401123856128,-0.027792401123856128,B,hcp,93.687672 +25,Tetra,allKp,DMol3,Zn,LDA,93.71371729221792,0.00589443097763231,57.0,1.0,0.014657717797151444,-0.014657717797151444,B,hcp,93.699981 +26,Tetra,allKp,DMol3,Zn,LDA,93.71371729221792,0.00589443097763231,59.0,1.0,0.0046190759551043205,0.0046190759551043205,B,hcp,93.718046 +0,Tetra,allKp,DMol3,Zn,LDA,25.681713977437802,2.7252836361366403e-06,7.0,1.0,0.0872604431989531,-0.0872604431989531,E0,hcp,25.659304 +1,Tetra,allKp,DMol3,Zn,LDA,25.681713977437802,2.7252836361366403e-06,9.0,1.0,0.041395300062671794,0.041395300062671794,E0,hcp,25.692345 +2,Tetra,allKp,DMol3,Zn,LDA,25.681713977437802,2.7252836361366403e-06,11.0,1.0,0.003960103920991659,0.003960103920991659,E0,hcp,25.682731 +3,Tetra,allKp,DMol3,Zn,LDA,25.681713977437802,2.7252836361366403e-06,13.0,1.0,0.015022273985268038,-0.015022273985268038,E0,hcp,25.677856 +4,Tetra,allKp,DMol3,Zn,LDA,25.681713977437802,2.7252836361366403e-06,15.0,1.0,0.0021300079997597933,0.0021300079997597933,E0,hcp,25.682261 +5,Tetra,allKp,DMol3,Zn,LDA,25.681713977437802,2.7252836361366403e-06,17.0,1.0,0.0038861213199142563,0.0038861213199142563,E0,hcp,25.682712 +6,Tetra,allKp,DMol3,Zn,LDA,25.681713977437802,2.7252836361366403e-06,19.0,1.0,0.00340311179608172,-0.00340311179608172,E0,hcp,25.68084 +7,Tetra,allKp,DMol3,Zn,LDA,25.681713977437802,2.7252836361366403e-06,21.0,1.0,0.000638498808703618,-0.000638498808703618,E0,hcp,25.68155 +8,Tetra,allKp,DMol3,Zn,LDA,25.681713977437802,2.7252836361366403e-06,23.0,1.0,0.0007321262216395838,0.0007321262216395838,E0,hcp,25.681902 +9,Tetra,allKp,DMol3,Zn,LDA,25.681713977437802,2.7252836361366403e-06,25.0,1.0,0.0005333656387777293,-0.0005333656387777293,E0,hcp,25.681577 +10,Tetra,allKp,DMol3,Zn,LDA,25.681713977437802,2.7252836361366403e-06,27.0,1.0,0.0004321262899371508,-0.0004321262899371508,E0,hcp,25.681603 +11,Tetra,allKp,DMol3,Zn,LDA,25.681713977437802,2.7252836361366403e-06,29.0,1.0,0.00010504531677905132,-0.00010504531677905132,E0,hcp,25.681687 +12,Tetra,allKp,DMol3,Zn,LDA,25.681713977437802,2.7252836361366403e-06,31.0,1.0,0.00013230206454222627,-0.00013230206454222627,E0,hcp,25.68168 +13,Tetra,allKp,DMol3,Zn,LDA,25.681713977437802,2.7252836361366403e-06,33.0,1.0,0.00011283295899117258,-0.00011283295899117258,E0,hcp,25.681685 +14,Tetra,allKp,DMol3,Zn,LDA,25.681713977437802,2.7252836361366403e-06,35.0,1.0,0.00011672678010415005,-0.00011672678010415005,E0,hcp,25.681684 +15,Tetra,allKp,DMol3,Zn,LDA,25.681713977437802,2.7252836361366403e-06,37.0,1.0,2.716889460250391e-05,-2.716889460250391e-05,E0,hcp,25.681707 +16,Tetra,allKp,DMol3,Zn,LDA,25.681713977437802,2.7252836361366403e-06,39.0,1.0,3.495653682845883e-05,-3.495653682845883e-05,E0,hcp,25.681705 +17,Tetra,allKp,DMol3,Zn,LDA,25.681713977437802,2.7252836361366403e-06,41.0,1.0,4.663800015355758e-05,-4.663800015355758e-05,E0,hcp,25.681702 +18,Tetra,allKp,DMol3,Zn,LDA,25.681713977437802,2.7252836361366403e-06,43.0,1.0,3.106271571548137e-05,-3.106271571548137e-05,E0,hcp,25.681706 +19,Tetra,allKp,DMol3,Zn,LDA,25.681713977437802,2.7252836361366403e-06,45.0,1.0,2.716889460250391e-05,-2.716889460250391e-05,E0,hcp,25.681707 +20,Tetra,allKp,DMol3,Zn,LDA,25.681713977437802,2.7252836361366403e-06,47.0,1.0,1.1593610164427705e-05,-1.1593610164427705e-05,E0,hcp,25.681711 +21,Tetra,allKp,DMol3,Zn,LDA,25.681713977437802,2.7252836361366403e-06,49.0,1.0,1.5487431277405162e-05,-1.5487431277405162e-05,E0,hcp,25.68171 +22,Tetra,allKp,DMol3,Zn,LDA,25.681713977437802,2.7252836361366403e-06,51.0,1.0,1.938125239038262e-05,-1.938125239038262e-05,E0,hcp,25.681709 +23,Tetra,allKp,DMol3,Zn,LDA,25.681713977437802,2.7252836361366403e-06,53.0,1.0,3.106271571548137e-05,-3.106271571548137e-05,E0,hcp,25.681706 +24,Tetra,allKp,DMol3,Zn,LDA,25.681713977437802,2.7252836361366403e-06,55.0,1.0,2.327507348952645e-05,-2.327507348952645e-05,E0,hcp,25.681708 +25,Tetra,allKp,DMol3,Zn,LDA,25.681713977437802,2.7252836361366403e-06,57.0,1.0,8.785317450467501e-08,8.785317450467501e-08,E0,hcp,25.681714000000003 +26,Tetra,allKp,DMol3,Zn,LDA,25.681713977437802,2.7252836361366403e-06,59.0,1.0,2.327507348952645e-05,-2.327507348952645e-05,E0,hcp,25.681708 +0,Tetra,allKp,DMol3,Zn,LDA,13.8338896030684,9.87054570356932e-05,7.0,1.0,0.13726871916187675,-0.13726871916187675,v0,hcp,13.8149 +1,Tetra,allKp,DMol3,Zn,LDA,13.8338896030684,9.87054570356932e-05,9.0,1.0,0.14970769267239334,0.14970769267239334,v0,hcp,13.8546 +2,Tetra,allKp,DMol3,Zn,LDA,13.8338896030684,9.87054570356932e-05,11.0,1.0,0.08320434282666893,0.08320434282666893,v0,hcp,13.8454 +3,Tetra,allKp,DMol3,Zn,LDA,13.8338896030684,9.87054570356932e-05,13.0,1.0,0.04112800688489722,-0.04112800688489722,v0,hcp,13.8282 +4,Tetra,allKp,DMol3,Zn,LDA,13.8338896030684,9.87054570356932e-05,15.0,1.0,0.02609820545914861,0.02609820545914861,v0,hcp,13.8375 +5,Tetra,allKp,DMol3,Zn,LDA,13.8338896030684,9.87054570356932e-05,17.0,1.0,0.02320675546585011,0.02320675546585011,v0,hcp,13.8371 +6,Tetra,allKp,DMol3,Zn,LDA,13.8338896030684,9.87054570356932e-05,19.0,1.0,0.005135193007776174,0.005135193007776174,v0,hcp,13.8346 +7,Tetra,allKp,DMol3,Zn,LDA,13.8338896030684,9.87054570356932e-05,21.0,1.0,0.002243743014477666,0.002243743014477666,v0,hcp,13.8342 +8,Tetra,allKp,DMol3,Zn,LDA,13.8338896030684,9.87054570356932e-05,23.0,1.0,0.02176103046920728,0.02176103046920728,v0,hcp,13.8369 +9,Tetra,allKp,DMol3,Zn,LDA,13.8338896030684,9.87054570356932e-05,25.0,1.0,0.0035391569721065076,-0.0035391569721065076,v0,hcp,13.8334 +10,Tetra,allKp,DMol3,Zn,LDA,13.8338896030684,9.87054570356932e-05,27.0,1.0,0.0013705694771294177,-0.0013705694771294177,v0,hcp,13.8337 +11,Tetra,allKp,DMol3,Zn,LDA,13.8338896030684,9.87054570356932e-05,29.0,1.0,0.011640955492681765,0.011640955492681765,v0,hcp,13.8355 +12,Tetra,allKp,DMol3,Zn,LDA,13.8338896030684,9.87054570356932e-05,31.0,1.0,0.002966605512811923,0.002966605512811923,v0,hcp,13.8343 +13,Tetra,allKp,DMol3,Zn,LDA,13.8338896030684,9.87054570356932e-05,33.0,1.0,0.0020934319754508345,-0.0020934319754508345,v0,hcp,13.8336 +14,Tetra,allKp,DMol3,Zn,LDA,13.8338896030684,9.87054570356932e-05,35.0,1.0,0.005135193007776174,0.005135193007776174,v0,hcp,13.8346 +15,Tetra,allKp,DMol3,Zn,LDA,13.8338896030684,9.87054570356932e-05,37.0,1.0,0.0007980180178348324,0.0007980180178348324,v0,hcp,13.834000000000001 +16,Tetra,allKp,DMol3,Zn,LDA,13.8338896030684,9.87054570356932e-05,39.0,1.0,0.0020934319754508345,-0.0020934319754508345,v0,hcp,13.8336 +17,Tetra,allKp,DMol3,Zn,LDA,13.8338896030684,9.87054570356932e-05,41.0,1.0,0.002243743014477666,0.002243743014477666,v0,hcp,13.8342 +18,Tetra,allKp,DMol3,Zn,LDA,13.8338896030684,9.87054570356932e-05,43.0,1.0,0.002243743014477666,0.002243743014477666,v0,hcp,13.8342 +19,Tetra,allKp,DMol3,Zn,LDA,13.8338896030684,9.87054570356932e-05,45.0,1.0,0.0006477069788080009,-0.0006477069788080009,v0,hcp,13.8338 +20,Tetra,allKp,DMol3,Zn,LDA,13.8338896030684,9.87054570356932e-05,47.0,1.0,0.002243743014477666,0.002243743014477666,v0,hcp,13.8342 +21,Tetra,allKp,DMol3,Zn,LDA,13.8338896030684,9.87054570356932e-05,49.0,1.0,0.002243743014477666,0.002243743014477666,v0,hcp,13.8342 +22,Tetra,allKp,DMol3,Zn,LDA,13.8338896030684,9.87054570356932e-05,51.0,1.0,0.0013705694771294177,-0.0013705694771294177,v0,hcp,13.8337 +23,Tetra,allKp,DMol3,Zn,LDA,13.8338896030684,9.87054570356932e-05,53.0,1.0,0.001520880516156249,0.001520880516156249,v0,hcp,13.8341 +24,Tetra,allKp,DMol3,Zn,LDA,13.8338896030684,9.87054570356932e-05,55.0,1.0,0.002243743014477666,0.002243743014477666,v0,hcp,13.8342 +25,Tetra,allKp,DMol3,Zn,LDA,13.8338896030684,9.87054570356932e-05,57.0,1.0,0.0013705694771294177,-0.0013705694771294177,v0,hcp,13.8337 +26,Tetra,allKp,DMol3,Zn,LDA,13.8338896030684,9.87054570356932e-05,59.0,1.0,0.0007980180178348324,0.0007980180178348324,v0,hcp,13.834000000000001 +0,Tetra,allKp,DMol3,Zn,LDA,5.16621367869497,0.000681857778228473,7.0,1.0,2.701159637868885,-2.701159637868885,dB,hcp,5.0266660000000005 +1,Tetra,allKp,DMol3,Zn,LDA,5.16621367869497,0.000681857778228473,9.0,1.0,0.1431671580974565,0.1431671580974565,dB,hcp,5.17361 +2,Tetra,allKp,DMol3,Zn,LDA,5.16621367869497,0.000681857778228473,11.0,1.0,1.2865646453818502,-1.2865646453818502,dB,hcp,5.099747 +3,Tetra,allKp,DMol3,Zn,LDA,5.16621367869497,0.000681857778228473,13.0,1.0,0.6739302874472977,-0.6739302874472977,dB,hcp,5.131397 +4,Tetra,allKp,DMol3,Zn,LDA,5.16621367869497,0.000681857778228473,15.0,1.0,0.35615403928894346,-0.35615403928894346,dB,hcp,5.147814 +5,Tetra,allKp,DMol3,Zn,LDA,5.16621367869497,0.000681857778228473,17.0,1.0,0.07207751995095564,-0.07207751995095564,dB,hcp,5.16249 +6,Tetra,allKp,DMol3,Zn,LDA,5.16621367869497,0.000681857778228473,19.0,1.0,0.6705428936830373,-0.6705428936830373,dB,hcp,5.131572 +7,Tetra,allKp,DMol3,Zn,LDA,5.16621367869497,0.000681857778228473,21.0,1.0,0.05583046858716429,0.05583046858716429,dB,hcp,5.169098 +8,Tetra,allKp,DMol3,Zn,LDA,5.16621367869497,0.000681857778228473,23.0,1.0,0.031867077272065225,0.031867077272065225,dB,hcp,5.16786 +9,Tetra,allKp,DMol3,Zn,LDA,5.16621367869497,0.000681857778228473,25.0,1.0,0.06106365108319847,-0.06106365108319847,dB,hcp,5.163059 +10,Tetra,allKp,DMol3,Zn,LDA,5.16621367869497,0.000681857778228473,27.0,1.0,0.10153816743203407,-0.10153816743203407,dB,hcp,5.160968 +11,Tetra,allKp,DMol3,Zn,LDA,5.16621367869497,0.000681857778228473,29.0,1.0,0.05887636253826861,-0.05887636253826861,dB,hcp,5.163172 +12,Tetra,allKp,DMol3,Zn,LDA,5.16621367869497,0.000681857778228473,31.0,1.0,0.02540891214746611,-0.02540891214746611,dB,hcp,5.164901 +13,Tetra,allKp,DMol3,Zn,LDA,5.16621367869497,0.000681857778228473,33.0,1.0,0.008639234317203206,0.008639234317203206,dB,hcp,5.16666 +14,Tetra,allKp,DMol3,Zn,LDA,5.16621367869497,0.000681857778228473,35.0,1.0,0.006142241199550079,0.006142241199550079,dB,hcp,5.166531 +15,Tetra,allKp,DMol3,Zn,LDA,5.16621367869497,0.000681857778228473,37.0,1.0,0.0823102095557149,0.0823102095557149,dB,hcp,5.170466 +16,Tetra,allKp,DMol3,Zn,LDA,5.16621367869497,0.000681857778228473,39.0,1.0,0.008155320922294129,0.008155320922294129,dB,hcp,5.1666349999999985 +17,Tetra,allKp,DMol3,Zn,LDA,5.16621367869497,0.000681857778228473,41.0,1.0,0.06012761953381316,0.06012761953381316,dB,hcp,5.16932 +18,Tetra,allKp,DMol3,Zn,LDA,5.16621367869497,0.000681857778228473,43.0,1.0,0.013710646695685969,0.013710646695685969,dB,hcp,5.1669220000000005 +19,Tetra,allKp,DMol3,Zn,LDA,5.16621367869497,0.000681857778228473,45.0,1.0,0.030693246419714368,-0.030693246419714368,dB,hcp,5.164628 +20,Tetra,allKp,DMol3,Zn,LDA,5.16621367869497,0.000681857778228473,47.0,1.0,0.03289297366922708,0.03289297366922708,dB,hcp,5.167913 +21,Tetra,allKp,DMol3,Zn,LDA,5.16621367869497,0.000681857778228473,49.0,1.0,0.04290030267562082,0.04290030267562082,dB,hcp,5.16843 +22,Tetra,allKp,DMol3,Zn,LDA,5.16621367869497,0.000681857778228473,51.0,1.0,0.03126702466239998,0.03126702466239998,dB,hcp,5.167829 +23,Tetra,allKp,DMol3,Zn,LDA,5.16621367869497,0.000681857778228473,53.0,1.0,0.028073196256106662,0.028073196256106662,dB,hcp,5.167664 +24,Tetra,allKp,DMol3,Zn,LDA,5.16621367869497,0.000681857778228473,55.0,1.0,0.015362870069492713,-0.015362870069492713,dB,hcp,5.16542 +25,Tetra,allKp,DMol3,Zn,LDA,5.16621367869497,0.000681857778228473,57.0,1.0,0.039493552375579215,0.039493552375579215,dB,hcp,5.168254 +26,Tetra,allKp,DMol3,Zn,LDA,5.16621367869497,0.000681857778228473,59.0,1.0,0.017724367436574046,-0.017724367436574046,dB,hcp,5.165298 +0,Tetra,allKp,DMol3,Zr,LDA,101.50247263387101,0.00100251397560281,7.0,1.0,1.4946824392578857,-1.4946824392578857,B,hcp,99.985333 +1,Tetra,allKp,DMol3,Zr,LDA,101.50247263387101,0.00100251397560281,9.0,1.0,0.29173315530658883,0.29173315530658883,B,hcp,101.798589 +2,Tetra,allKp,DMol3,Zr,LDA,101.50247263387101,0.00100251397560281,11.0,1.0,0.12034718264413033,0.12034718264413033,B,hcp,101.624628 +3,Tetra,allKp,DMol3,Zr,LDA,101.50247263387101,0.00100251397560281,13.0,1.0,0.06191537234535826,-0.06191537234535826,B,hcp,101.439627 +4,Tetra,allKp,DMol3,Zr,LDA,101.50247263387101,0.00100251397560281,15.0,1.0,0.0408311569123089,-0.0408311569123089,B,hcp,101.461028 +5,Tetra,allKp,DMol3,Zr,LDA,101.50247263387101,0.00100251397560281,17.0,1.0,0.015859351455484734,-0.015859351455484734,B,hcp,101.486375 +6,Tetra,allKp,DMol3,Zr,LDA,101.50247263387101,0.00100251397560281,19.0,1.0,0.03912157516814798,0.03912157516814798,B,hcp,101.542182 +7,Tetra,allKp,DMol3,Zr,LDA,101.50247263387101,0.00100251397560281,21.0,1.0,0.016510567118356412,-0.016510567118356412,B,hcp,101.485714 +8,Tetra,allKp,DMol3,Zr,LDA,101.50247263387101,0.00100251397560281,23.0,1.0,0.010237813524496963,-0.010237813524496963,B,hcp,101.492081 +9,Tetra,allKp,DMol3,Zr,LDA,101.50247263387101,0.00100251397560281,25.0,1.0,0.031577916574121186,0.031577916574121186,B,hcp,101.534525 +10,Tetra,allKp,DMol3,Zr,LDA,101.50247263387101,0.00100251397560281,27.0,1.0,0.01188874104822711,0.01188874104822711,B,hcp,101.51454 +11,Tetra,allKp,DMol3,Zr,LDA,101.50247263387101,0.00100251397560281,29.0,1.0,0.00044961084903501853,0.00044961084903501853,B,hcp,101.502929 +12,Tetra,allKp,DMol3,Zr,LDA,101.50247263387101,0.00100251397560281,31.0,1.0,0.008040822710252358,-0.008040822710252358,B,hcp,101.494311 +13,Tetra,allKp,DMol3,Zr,LDA,101.50247263387101,0.00100251397560281,33.0,1.0,0.01289364267626542,0.01289364267626542,B,hcp,101.51556 +14,Tetra,allKp,DMol3,Zr,LDA,101.50247263387101,0.00100251397560281,35.0,1.0,0.006014992512561196,0.006014992512561196,B,hcp,101.508578 +15,Tetra,allKp,DMol3,Zr,LDA,101.50247263387101,0.00100251397560281,37.0,1.0,0.008630956117302128,-0.008630956117302128,B,hcp,101.493712 +16,Tetra,allKp,DMol3,Zr,LDA,101.50247263387101,0.00100251397560281,39.0,1.0,0.004558870349570006,0.004558870349570006,B,hcp,101.5071 +17,Tetra,allKp,DMol3,Zr,LDA,101.50247263387101,0.00100251397560281,41.0,1.0,0.005975584605580674,0.005975584605580674,B,hcp,101.508538 +18,Tetra,allKp,DMol3,Zr,LDA,101.50247263387101,0.00100251397560281,43.0,1.0,0.002127402488786395,0.002127402488786395,B,hcp,101.504632 +19,Tetra,allKp,DMol3,Zr,LDA,101.50247263387101,0.00100251397560281,45.0,1.0,0.001420294337258653,-0.001420294337258653,B,hcp,101.501031 +20,Tetra,allKp,DMol3,Zr,LDA,101.50247263387101,0.00100251397560281,47.0,1.0,0.0005523351859871049,-0.0005523351859871049,B,hcp,101.501912 +21,Tetra,allKp,DMol3,Zr,LDA,101.50247263387101,0.00100251397560281,49.0,1.0,0.002811129674920153,0.002811129674920153,B,hcp,101.505326 +22,Tetra,allKp,DMol3,Zr,LDA,101.50247263387101,0.00100251397560281,51.0,1.0,0.002811129674920153,0.002811129674920153,B,hcp,101.505326 +23,Tetra,allKp,DMol3,Zr,LDA,101.50247263387101,0.00100251397560281,53.0,1.0,0.002127402488786395,0.002127402488786395,B,hcp,101.504632 +24,Tetra,allKp,DMol3,Zr,LDA,101.50247263387101,0.00100251397560281,55.0,1.0,0.0011542909651436294,-0.0011542909651436294,B,hcp,101.501301 +25,Tetra,allKp,DMol3,Zr,LDA,101.50247263387101,0.00100251397560281,57.0,1.0,0.002811129674920153,0.002811129674920153,B,hcp,101.505326 +26,Tetra,allKp,DMol3,Zr,LDA,101.50247263387101,0.00100251397560281,59.0,1.0,0.0006331213953062753,-0.0006331213953062753,B,hcp,101.50183 +0,Tetra,allKp,DMol3,Zr,LDA,4.90184781925312,7.13499953865458e-07,7.0,1.0,0.1328311483132166,0.1328311483132166,E0,hcp,4.908359 +1,Tetra,allKp,DMol3,Zr,LDA,4.90184781925312,7.13499953865458e-07,9.0,1.0,0.015765876086250213,-0.015765876086250213,E0,hcp,4.901075 +2,Tetra,allKp,DMol3,Zr,LDA,4.90184781925312,7.13499953865458e-07,11.0,1.0,0.017520316517097574,-0.017520316517097574,E0,hcp,4.900989 +3,Tetra,allKp,DMol3,Zr,LDA,4.90184781925312,7.13499953865458e-07,13.0,1.0,0.0026353479676085945,0.0026353479676085945,E0,hcp,4.901977 +4,Tetra,allKp,DMol3,Zr,LDA,4.90184781925312,7.13499953865458e-07,15.0,1.0,0.0020437343339558198,0.0020437343339558198,E0,hcp,4.901948 +5,Tetra,allKp,DMol3,Zr,LDA,4.90184781925312,7.13499953865458e-07,17.0,1.0,0.0011387390057460713,-0.0011387390057460713,E0,hcp,4.901792 +6,Tetra,allKp,DMol3,Zr,LDA,4.90184781925312,7.13499953865458e-07,19.0,1.0,0.0012815422966134054,-0.0012815422966134054,E0,hcp,4.901785 +7,Tetra,allKp,DMol3,Zr,LDA,4.90184781925312,7.13499953865458e-07,21.0,1.0,0.00028929390310845866,0.00028929390310845866,E0,hcp,4.901862 +8,Tetra,allKp,DMol3,Zr,LDA,4.90184781925312,7.13499953865458e-07,23.0,1.0,0.0004451230214478881,-0.0004451230214478881,E0,hcp,4.901826 +9,Tetra,allKp,DMol3,Zr,LDA,4.90184781925312,7.13499953865458e-07,25.0,1.0,0.0007307296032006749,-0.0007307296032006749,E0,hcp,4.9018120000000005 +10,Tetra,allKp,DMol3,Zr,LDA,4.90184781925312,7.13499953865458e-07,27.0,1.0,0.0004451230214478881,-0.0004451230214478881,E0,hcp,4.901826 +11,Tetra,allKp,DMol3,Zr,LDA,4.90184781925312,7.13499953865458e-07,29.0,1.0,9.831502928973686e-05,-9.831502928973686e-05,E0,hcp,4.901843 +12,Tetra,allKp,DMol3,Zr,LDA,4.90184781925312,7.13499953865458e-07,31.0,1.0,3.6873213375526382e-06,3.6873213375526382e-06,E0,hcp,4.901848 +13,Tetra,allKp,DMol3,Zr,LDA,4.90184781925312,7.13499953865458e-07,33.0,1.0,0.0002615187903042716,-0.0002615187903042716,E0,hcp,4.901835 +14,Tetra,allKp,DMol3,Zr,LDA,4.90184781925312,7.13499953865458e-07,35.0,1.0,0.00015951643967698214,-0.00015951643967698214,E0,hcp,4.90184 +15,Tetra,allKp,DMol3,Zr,LDA,4.90184781925312,7.13499953865458e-07,37.0,1.0,2.4087791448515132e-05,2.4087791448515132e-05,E0,hcp,4.901849 +16,Tetra,allKp,DMol3,Zr,LDA,4.90184781925312,7.13499953865458e-07,39.0,1.0,9.831502928973686e-05,-9.831502928973686e-05,E0,hcp,4.901843 +17,Tetra,allKp,DMol3,Zr,LDA,4.90184781925312,7.13499953865458e-07,41.0,1.0,0.0001187154994188186,-0.0001187154994188186,E0,hcp,4.901842 +18,Tetra,allKp,DMol3,Zr,LDA,4.90184781925312,7.13499953865458e-07,43.0,1.0,5.751408904969261e-05,-5.751408904969261e-05,E0,hcp,4.901845 +19,Tetra,allKp,DMol3,Zr,LDA,4.90184781925312,7.13499953865458e-07,45.0,1.0,3.6873213375526382e-06,3.6873213375526382e-06,E0,hcp,4.901848 +20,Tetra,allKp,DMol3,Zr,LDA,4.90184781925312,7.13499953865458e-07,47.0,1.0,7.791455916065512e-05,-7.791455916065512e-05,E0,hcp,4.9018440000000005 +21,Tetra,allKp,DMol3,Zr,LDA,4.90184781925312,7.13499953865458e-07,49.0,1.0,5.751408904969261e-05,-5.751408904969261e-05,E0,hcp,4.901845 +22,Tetra,allKp,DMol3,Zr,LDA,4.90184781925312,7.13499953865458e-07,51.0,1.0,5.751408904969261e-05,-5.751408904969261e-05,E0,hcp,4.901845 +23,Tetra,allKp,DMol3,Zr,LDA,4.90184781925312,7.13499953865458e-07,53.0,1.0,5.751408904969261e-05,-5.751408904969261e-05,E0,hcp,4.901845 +24,Tetra,allKp,DMol3,Zr,LDA,4.90184781925312,7.13499953865458e-07,55.0,1.0,3.7113618920610856e-05,-3.7113618920610856e-05,E0,hcp,4.901846 +25,Tetra,allKp,DMol3,Zr,LDA,4.90184781925312,7.13499953865458e-07,57.0,1.0,5.751408904969261e-05,-5.751408904969261e-05,E0,hcp,4.901845 +26,Tetra,allKp,DMol3,Zr,LDA,4.90184781925312,7.13499953865458e-07,59.0,1.0,3.6873213375526382e-06,3.6873213375526382e-06,E0,hcp,4.901848 +0,Tetra,allKp,DMol3,Zr,LDA,22.143177980138002,1.25064461078027e-05,7.0,1.0,0.04119562183070638,0.04119562183070638,v0,hcp,22.1523 +1,Tetra,allKp,DMol3,Zr,LDA,22.143177980138002,1.25064461078027e-05,9.0,1.0,0.004163900334569318,0.004163900334569318,v0,hcp,22.1441 +2,Tetra,allKp,DMol3,Zr,LDA,22.143177980138002,1.25064461078027e-05,11.0,1.0,0.0077767512122334,0.0077767512122334,v0,hcp,22.1449 +3,Tetra,allKp,DMol3,Zr,LDA,22.143177980138002,1.25064461078027e-05,13.0,1.0,0.017964811291187363,-0.017964811291187363,v0,hcp,22.1392 +4,Tetra,allKp,DMol3,Zr,LDA,22.143177980138002,1.25064461078027e-05,15.0,1.0,0.016357272046701638,0.016357272046701638,v0,hcp,22.1468 +5,Tetra,allKp,DMol3,Zr,LDA,22.143177980138002,1.25064461078027e-05,17.0,1.0,0.0005510494568891922,0.0005510494568891922,v0,hcp,22.1433 +6,Tetra,allKp,DMol3,Zr,LDA,22.143177980138002,1.25064461078027e-05,19.0,1.0,0.003513407780498944,-0.003513407780498944,v0,hcp,22.1424 +7,Tetra,allKp,DMol3,Zr,LDA,22.143177980138002,1.25064461078027e-05,21.0,1.0,0.001905868536013223,0.001905868536013223,v0,hcp,22.1436 +8,Tetra,allKp,DMol3,Zr,LDA,22.143177980138002,1.25064461078027e-05,23.0,1.0,0.001905868536013223,0.001905868536013223,v0,hcp,22.1436 +9,Tetra,allKp,DMol3,Zr,LDA,22.143177980138002,1.25064461078027e-05,25.0,1.0,0.001905868536013223,0.001905868536013223,v0,hcp,22.1436 +10,Tetra,allKp,DMol3,Zr,LDA,22.143177980138002,1.25064461078027e-05,27.0,1.0,0.0012553759819428484,-0.0012553759819428484,v0,hcp,22.1429 +11,Tetra,allKp,DMol3,Zr,LDA,22.143177980138002,1.25064461078027e-05,29.0,1.0,9.944309718118194e-05,9.944309718118194e-05,v0,hcp,22.1432 +12,Tetra,allKp,DMol3,Zr,LDA,22.143177980138002,1.25064461078027e-05,31.0,1.0,0.002357474895721233,0.002357474895721233,v0,hcp,22.1437 +13,Tetra,allKp,DMol3,Zr,LDA,22.143177980138002,1.25064461078027e-05,33.0,1.0,9.944309718118194e-05,9.944309718118194e-05,v0,hcp,22.1432 +14,Tetra,allKp,DMol3,Zr,LDA,22.143177980138002,1.25064461078027e-05,35.0,1.0,0.0003521632625268283,-0.0003521632625268283,v0,hcp,22.1431 +15,Tetra,allKp,DMol3,Zr,LDA,22.143177980138002,1.25064461078027e-05,37.0,1.0,0.0010026558165972023,0.0010026558165972023,v0,hcp,22.1434 +16,Tetra,allKp,DMol3,Zr,LDA,22.143177980138002,1.25064461078027e-05,39.0,1.0,0.0005510494568891922,0.0005510494568891922,v0,hcp,22.1433 +17,Tetra,allKp,DMol3,Zr,LDA,22.143177980138002,1.25064461078027e-05,41.0,1.0,9.944309718118194e-05,9.944309718118194e-05,v0,hcp,22.1432 +18,Tetra,allKp,DMol3,Zr,LDA,22.143177980138002,1.25064461078027e-05,43.0,1.0,9.944309718118194e-05,9.944309718118194e-05,v0,hcp,22.1432 +19,Tetra,allKp,DMol3,Zr,LDA,22.143177980138002,1.25064461078027e-05,45.0,1.0,0.0005510494568891922,0.0005510494568891922,v0,hcp,22.1433 +20,Tetra,allKp,DMol3,Zr,LDA,22.143177980138002,1.25064461078027e-05,47.0,1.0,9.944309718118194e-05,9.944309718118194e-05,v0,hcp,22.1432 +21,Tetra,allKp,DMol3,Zr,LDA,22.143177980138002,1.25064461078027e-05,49.0,1.0,9.944309718118194e-05,9.944309718118194e-05,v0,hcp,22.1432 +22,Tetra,allKp,DMol3,Zr,LDA,22.143177980138002,1.25064461078027e-05,51.0,1.0,9.944309718118194e-05,9.944309718118194e-05,v0,hcp,22.1432 +23,Tetra,allKp,DMol3,Zr,LDA,22.143177980138002,1.25064461078027e-05,53.0,1.0,9.944309718118194e-05,9.944309718118194e-05,v0,hcp,22.1432 +24,Tetra,allKp,DMol3,Zr,LDA,22.143177980138002,1.25064461078027e-05,55.0,1.0,9.944309718118194e-05,9.944309718118194e-05,v0,hcp,22.1432 +25,Tetra,allKp,DMol3,Zr,LDA,22.143177980138002,1.25064461078027e-05,57.0,1.0,9.944309718118194e-05,9.944309718118194e-05,v0,hcp,22.1432 +26,Tetra,allKp,DMol3,Zr,LDA,22.143177980138002,1.25064461078027e-05,59.0,1.0,9.944309718118194e-05,9.944309718118194e-05,v0,hcp,22.1432 +0,Tetra,allKp,DMol3,Zr,LDA,2.77713600547381,0.00024291046405093398,7.0,1.0,1.9294699779987077,-1.9294699779987077,dB,hcp,2.723552 +1,Tetra,allKp,DMol3,Zr,LDA,2.77713600547381,0.00024291046405093398,9.0,1.0,3.4416749607437094,3.4416749607437094,dB,hcp,2.872716 +2,Tetra,allKp,DMol3,Zr,LDA,2.77713600547381,0.00024291046405093398,11.0,1.0,1.7379777360084696,-1.7379777360084696,dB,hcp,2.72887 +3,Tetra,allKp,DMol3,Zr,LDA,2.77713600547381,0.00024291046405093398,13.0,1.0,0.2639407833013073,0.2639407833013073,dB,hcp,2.784466 +4,Tetra,allKp,DMol3,Zr,LDA,2.77713600547381,0.00024291046405093398,15.0,1.0,1.356973709589011,-1.356973709589011,dB,hcp,2.739451 +5,Tetra,allKp,DMol3,Zr,LDA,2.77713600547381,0.00024291046405093398,17.0,1.0,0.16545803004006354,0.16545803004006354,dB,hcp,2.781731 +6,Tetra,allKp,DMol3,Zr,LDA,2.77713600547381,0.00024291046405093398,19.0,1.0,0.20863200487012107,0.20863200487012107,dB,hcp,2.78293 +7,Tetra,allKp,DMol3,Zr,LDA,2.77713600547381,0.00024291046405093398,21.0,1.0,0.18663131598863603,-0.18663131598863603,dB,hcp,2.771953 +8,Tetra,allKp,DMol3,Zr,LDA,2.77713600547381,0.00024291046405093398,23.0,1.0,0.1537917287951067,-0.1537917287951067,dB,hcp,2.7728650000000004 +9,Tetra,allKp,DMol3,Zr,LDA,2.77713600547381,0.00024291046405093398,25.0,1.0,0.084871805671889,-0.084871805671889,dB,hcp,2.774779 +10,Tetra,allKp,DMol3,Zr,LDA,2.77713600547381,0.00024291046405093398,27.0,1.0,0.1584003994589906,0.1584003994589906,dB,hcp,2.781535 +11,Tetra,allKp,DMol3,Zr,LDA,2.77713600547381,0.00024291046405093398,29.0,1.0,0.026105834383381047,0.026105834383381047,dB,hcp,2.777861 +12,Tetra,allKp,DMol3,Zr,LDA,2.77713600547381,0.00024291046405093398,31.0,1.0,0.25864795457090817,-0.25864795457090817,dB,hcp,2.769953 +13,Tetra,allKp,DMol3,Zr,LDA,2.77713600547381,0.00024291046405093398,33.0,1.0,0.061538020565850435,0.061538020565850435,dB,hcp,2.778845 +14,Tetra,allKp,DMol3,Zr,LDA,2.77713600547381,0.00024291046405093398,35.0,1.0,0.04151739503998099,0.04151739503998099,dB,hcp,2.778289 +15,Tetra,allKp,DMol3,Zr,LDA,2.77713600547381,0.00024291046405093398,37.0,1.0,0.1284058636948762,-0.1284058636948762,dB,hcp,2.77357 +16,Tetra,allKp,DMol3,Zr,LDA,2.77713600547381,0.00024291046405093398,39.0,1.0,0.002088285416180944,0.002088285416180944,dB,hcp,2.777194 +17,Tetra,allKp,DMol3,Zr,LDA,2.77713600547381,0.00024291046405093398,41.0,1.0,0.005221009194531554,0.005221009194531554,dB,hcp,2.7772810000000003 +18,Tetra,allKp,DMol3,Zr,LDA,2.77713600547381,0.00024291046405093398,43.0,1.0,0.01876013724798676,0.01876013724798676,dB,hcp,2.777657 +19,Tetra,allKp,DMol3,Zr,LDA,2.77713600547381,0.00024291046405093398,45.0,1.0,0.03485625017650352,-0.03485625017650352,dB,hcp,2.776168 +20,Tetra,allKp,DMol3,Zr,LDA,2.77713600547381,0.00024291046405093398,47.0,1.0,0.005977578105024712,-0.005977578105024712,dB,hcp,2.77697 +21,Tetra,allKp,DMol3,Zr,LDA,2.77713600547381,0.00024291046405093398,49.0,1.0,0.007525935834535944,-0.007525935834535944,dB,hcp,2.776927 +22,Tetra,allKp,DMol3,Zr,LDA,2.77713600547381,0.00024291046405093398,51.0,1.0,0.007525935834535944,-0.007525935834535944,dB,hcp,2.776927 +23,Tetra,allKp,DMol3,Zr,LDA,2.77713600547381,0.00024291046405093398,53.0,1.0,0.01876013724798676,0.01876013724798676,dB,hcp,2.777657 +24,Tetra,allKp,DMol3,Zr,LDA,2.77713600547381,0.00024291046405093398,55.0,1.0,0.02682639497459403,-0.02682639497459403,dB,hcp,2.776391 +25,Tetra,allKp,DMol3,Zr,LDA,2.77713600547381,0.00024291046405093398,57.0,1.0,0.007525935834535944,-0.007525935834535944,dB,hcp,2.776927 +26,Tetra,allKp,DMol3,Zr,LDA,2.77713600547381,0.00024291046405093398,59.0,1.0,0.0008279942410070522,0.0008279942410070522,dB,hcp,2.777159 +0,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,262.08993113070204,0.00557948097885161,12.0,1.0,0.013026881822843495,0.013026881822843495,B,bcc,262.1240732763 +1,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,262.08993113070204,0.00557948097885161,28.0,1.0,0.0031095834024510373,0.0031095834024510373,B,bcc,262.0980810357 +2,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,262.08993113070204,0.00557948097885161,38.0,1.0,0.0057803001941284324,0.0057803001941284324,B,bcc,262.1050807155 +3,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,262.08993113070204,0.00557948097885161,10.0,1.0,0.18825443021541896,-0.18825443021541896,B,bcc,261.59653522419995 +4,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,262.08993113070204,0.00557948097885161,54.0,1.0,0.006322452421746348,0.006322452421746348,B,bcc,262.10650164189997 +5,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,262.08993113070204,0.00557948097885161,34.0,1.0,0.012571883879655094,-0.012571883879655094,B,bcc,262.0569814889 +6,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,262.08993113070204,0.00557948097885161,52.0,1.0,0.005911466125818943,0.005911466125818943,B,bcc,262.1054244882 +7,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,262.08993113070204,0.00557948097885161,20.0,1.0,0.044236730996048634,-0.044236730996048634,B,bcc,261.9739911129 +8,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,262.08993113070204,0.00557948097885161,58.0,1.0,0.003353187268255564,-0.003353187268255564,B,bcc,262.0811427645 +9,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,262.08993113070204,0.00557948097885161,6.0,1.0,0.20931361099425827,-0.20931361099425827,B,bcc,261.5413412318 +10,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,262.08993113070204,0.00557948097885161,8.0,1.0,0.29353436046891923,0.29353436046891923,B,bcc,262.8592551339 +11,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,262.08993113070204,0.00557948097885161,36.0,1.0,0.007817876945382501,-0.007817876945382501,B,bcc,262.0694412624 +12,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,262.08993113070204,0.00557948097885161,30.0,1.0,0.03195542546816205,-0.03195542546816205,B,bcc,262.0061791781 +13,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,262.08993113070204,0.00557948097885161,24.0,1.0,0.01852877509962408,0.01852877509962408,B,bcc,262.1384931846 +14,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,262.08993113070204,0.00557948097885161,16.0,1.0,0.009338388886771892,-0.009338388886771892,B,bcc,262.0654561537 +15,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,262.08993113070204,0.00557948097885161,68.0,1.0,0.0017958538055028485,-0.0017958538055028485,B,bcc,262.0852243787 +16,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,262.08993113070204,0.00557948097885161,32.0,1.0,0.01352841982330406,0.01352841982330406,B,bcc,262.1253877569 +17,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,262.08993113070204,0.00557948097885161,62.0,1.0,0.006039113188998824,0.006039113188998824,B,bcc,262.1057590383 +18,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,262.08993113070204,0.00557948097885161,60.0,1.0,0.010592986034311837,-0.010592986034311837,B,bcc,262.0621679809 +19,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,262.08993113070204,0.00557948097885161,26.0,1.0,0.009759936862780228,-0.009759936862780228,B,bcc,262.0643513189 +20,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,262.08993113070204,0.00557948097885161,64.0,1.0,0.0036828148873934725,-0.0036828148873934725,B,bcc,262.0802788437 +21,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,262.08993113070204,0.00557948097885161,40.0,1.0,0.0053930526598439344,-0.0053930526598439344,B,bcc,262.0757964827 +22,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,262.08993113070204,0.00557948097885161,18.0,1.0,0.10359088536164862,-0.10359088536164862,B,bcc,261.8184298506 +23,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,262.08993113070204,0.00557948097885161,70.0,1.0,0.0028839360082879724,0.0028839360082879724,B,bcc,262.0974896366 +24,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,262.08993113070204,0.00557948097885161,14.0,1.0,0.021666560883501874,0.021666560883501874,B,bcc,262.1467170052 +25,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,262.08993113070204,0.00557948097885161,66.0,1.0,0.004525675538478672,-0.004525675538478672,B,bcc,262.07806979080004 +26,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,262.08993113070204,0.00557948097885161,48.0,1.0,0.0009184397476365453,-0.0009184397476365453,B,bcc,262.0875239926 +27,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,262.08993113070204,0.00557948097885161,56.0,1.0,0.0010860268800758747,-0.0010860268800758747,B,bcc,262.0870847636 +28,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,262.08993113070204,0.00557948097885161,22.0,1.0,0.03364432438039764,0.03364432438039764,B,bcc,262.1781095173 +29,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,262.08993113070204,0.00557948097885161,46.0,1.0,0.0030660699795914174,0.0030660699795914174,B,bcc,262.09796699139997 +30,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,262.08993113070204,0.00557948097885161,50.0,1.0,0.003810871848056112,-0.003810871848056112,B,bcc,262.0799432193 +0,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.485997249827241,1.79048646604179e-06,12.0,1.0,0.004739921543291964,-0.004739921543291964,E0,bcc,-9.485547621 +1,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.485997249827241,1.79048646604179e-06,28.0,1.0,0.0007350953769428107,-0.0007350953769428107,E0,bcc,-9.4859275187 +2,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.485997249827241,1.79048646604179e-06,38.0,1.0,0.0003427402136522837,-0.0003427402136522837,E0,bcc,-9.4859647375 +3,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.485997249827241,1.79048646604179e-06,10.0,1.0,0.05808349277500693,-0.05808349277500693,E0,bcc,-9.4804874513 +4,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.485997249827241,1.79048646604179e-06,54.0,1.0,0.00012023435112298177,-0.00012023435112298177,E0,bcc,-9.4859858444 +5,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.485997249827241,1.79048646604179e-06,34.0,1.0,0.0005993774375386384,-0.0005993774375386384,E0,bcc,-9.4859403929 +6,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.485997249827241,1.79048646604179e-06,52.0,1.0,8.909265960376651e-05,-8.909265960376651e-05,E0,bcc,-9.485988798500001 +7,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.485997249827241,1.79048646604179e-06,20.0,1.0,0.00345474090502932,-0.00345474090502932,E0,bcc,-9.485669533200001 +8,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.485997249827241,1.79048646604179e-06,58.0,1.0,0.00010248081444745832,-0.00010248081444745832,E0,bcc,-9.4859875285 +9,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.485997249827241,1.79048646604179e-06,6.0,1.0,0.09942928275054608,-0.09942928275054608,E0,bcc,-9.476565390800001 +10,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.485997249827241,1.79048646604179e-06,8.0,1.0,0.04278918831980884,-0.04278918831980884,E0,bcc,-9.4819382686 +11,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.485997249827241,1.79048646604179e-06,36.0,1.0,0.0002775304119064813,-0.0002775304119064813,E0,bcc,-9.4859709233 +12,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.485997249827241,1.79048646604179e-06,30.0,1.0,0.0007658206652239135,-0.0007658206652239135,E0,bcc,-9.4859246041 +13,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.485997249827241,1.79048646604179e-06,24.0,1.0,0.002090923305350848,-0.002090923305350848,E0,bcc,-9.4857989049 +14,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.485997249827241,1.79048646604179e-06,16.0,1.0,0.003978198783983027,-0.003978198783983027,E0,bcc,-9.485619878 +15,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.485997249827241,1.79048646604179e-06,68.0,1.0,0.00010144349600145456,-0.00010144349600145456,E0,bcc,-9.4859876269 +16,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.485997249827241,1.79048646604179e-06,32.0,1.0,0.00015560227196827848,-0.00015560227196827848,E0,bcc,-9.485982489400001 +17,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.485997249827241,1.79048646604179e-06,62.0,1.0,6.751290594565838e-06,-6.751290594565838e-06,E0,bcc,-9.4859966094 +18,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.485997249827241,1.79048646604179e-06,60.0,1.0,8.909687636452362e-05,-8.909687636452362e-05,E0,bcc,-9.4859887981 +19,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.485997249827241,1.79048646604179e-06,26.0,1.0,0.00048428779844620745,-0.00048428779844620745,E0,bcc,-9.485951310299999 +20,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.485997249827241,1.79048646604179e-06,64.0,1.0,9.952487854586914e-05,-9.952487854586914e-05,E0,bcc,-9.4859878089 +21,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.485997249827241,1.79048646604179e-06,40.0,1.0,0.00010760415560318994,-0.00010760415560318994,E0,bcc,-9.4859870425 +22,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.485997249827241,1.79048646604179e-06,18.0,1.0,0.005941660242968936,-0.005941660242968936,E0,bcc,-9.485433624099999 +23,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.485997249827241,1.79048646604179e-06,70.0,1.0,9.01357250695437e-06,-9.01357250695437e-06,E0,bcc,-9.4859963948 +24,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.485997249827241,1.79048646604179e-06,14.0,1.0,0.01713022136149327,-0.01713022136149327,E0,bcc,-9.4843722775 +25,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.485997249827241,1.79048646604179e-06,66.0,1.0,4.674603127761827e-05,-4.674603127761827e-05,E0,bcc,-9.4859928155 +26,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.485997249827241,1.79048646604179e-06,48.0,1.0,8.064863439821349e-05,-8.064863439821349e-05,E0,bcc,-9.4859895995 +27,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.485997249827241,1.79048646604179e-06,56.0,1.0,5.79667808858937e-05,-5.79667808858937e-05,E0,bcc,-9.4859917511 +28,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.485997249827241,1.79048646604179e-06,22.0,1.0,0.0010419518859092918,-0.0010419518859092918,E0,bcc,-9.485898410299999 +29,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.485997249827241,1.79048646604179e-06,46.0,1.0,0.0001066775266167747,-0.0001066775266167747,E0,bcc,-9.4859871304 +30,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,-9.485997249827241,1.79048646604179e-06,50.0,1.0,0.00013022592054156751,-0.00013022592054156751,E0,bcc,-9.4859848966 +0,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.306853419703471,0.00182111496265467,12.0,1.0,0.2007907665713964,0.2007907665713964,dB,bcc,4.3155011837 +1,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.306853419703471,0.00182111496265467,28.0,1.0,0.09629618190619646,-0.09629618190619646,dB,bcc,4.3027060843000005 +2,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.306853419703471,0.00182111496265467,38.0,1.0,0.04175994695438332,-0.04175994695438332,dB,bcc,4.30505488 +3,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.306853419703471,0.00182111496265467,10.0,1.0,3.573032304732266,-3.573032304732266,dB,bcc,4.1529681557 +4,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.306853419703471,0.00182111496265467,54.0,1.0,0.1620194170423346,-0.1620194170423346,dB,bcc,4.2998754809 +5,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.306853419703471,0.00182111496265467,34.0,1.0,0.2025307586175446,-0.2025307586175446,dB,bcc,4.2981307168 +6,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.306853419703471,0.00182111496265467,52.0,1.0,0.22837615876299994,-0.22837615876299994,dB,bcc,4.2970175933 +7,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.306853419703471,0.00182111496265467,20.0,1.0,0.0347519488283685,0.0347519488283685,dB,bcc,4.3083501352 +8,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.306853419703471,0.00182111496265467,58.0,1.0,0.1579324773941194,-0.1579324773941194,dB,bcc,4.3000514994 +9,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.306853419703471,0.00182111496265467,6.0,1.0,0.3131577578602609,-0.3131577578602609,dB,bcc,4.2933661741 +10,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.306853419703471,0.00182111496265467,8.0,1.0,0.9004254943786473,0.9004254943786473,dB,bcc,4.3456334259 +11,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.306853419703471,0.00182111496265467,36.0,1.0,0.1150811885260866,-0.1150811885260866,dB,bcc,4.3018970416 +12,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.306853419703471,0.00182111496265467,30.0,1.0,0.12141794686126885,0.12141794686126885,dB,bcc,4.3120827127 +13,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.306853419703471,0.00182111496265467,24.0,1.0,0.17609872137217686,-0.17609872137217686,dB,bcc,4.2992691059 +14,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.306853419703471,0.00182111496265467,16.0,1.0,0.02501499567174404,0.02501499567174404,dB,bcc,4.307930778899999 +15,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.306853419703471,0.00182111496265467,68.0,1.0,0.12708338478462913,-0.12708338478462913,dB,bcc,4.3013801246 +16,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.306853419703471,0.00182111496265467,32.0,1.0,0.08257030033114868,-0.08257030033114868,dB,bcc,4.3032972379 +17,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.306853419703471,0.00182111496265467,62.0,1.0,0.09249980457432457,0.09249980457432457,dB,bcc,4.3108372507 +18,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.306853419703471,0.00182111496265467,60.0,1.0,0.09528598732190632,-0.09528598732190632,dB,bcc,4.3027495919 +19,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.306853419703471,0.00182111496265467,26.0,1.0,0.12554587018759836,-0.12554587018759836,dB,bcc,4.3014463431 +20,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.306853419703471,0.00182111496265467,64.0,1.0,0.14435946148125728,-0.14435946148125728,dB,bcc,4.3006360693 +21,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.306853419703471,0.00182111496265467,40.0,1.0,0.09844710937064312,0.09844710937064312,dB,bcc,4.3110933924 +22,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.306853419703471,0.00182111496265467,18.0,1.0,1.0173294220560791,-1.0173294220560791,dB,bcc,4.2630385327 +23,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.306853419703471,0.00182111496265467,70.0,1.0,0.035637818308524666,0.035637818308524666,dB,bcc,4.3083882883 +24,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.306853419703471,0.00182111496265467,66.0,1.0,0.05090111247904789,-0.05090111247904789,dB,bcc,4.3046611833999995 +25,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.306853419703471,0.00182111496265467,14.0,1.0,0.16706028033395526,0.16706028033395526,dB,bcc,4.3140484611000005 +26,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.306853419703471,0.00182111496265467,48.0,1.0,0.10050390346855444,-0.10050390346855444,dB,bcc,4.3025248638999996 +27,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.306853419703471,0.00182111496265467,56.0,1.0,0.10681726437274013,-0.10681726437274013,dB,bcc,4.3022529567 +28,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.306853419703471,0.00182111496265467,22.0,1.0,0.3927571118646457,-0.3927571118646457,dB,bcc,4.2899379466 +29,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.306853419703471,0.00182111496265467,46.0,1.0,0.1507064360917106,0.1507064360917106,dB,bcc,4.313344125 +30,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,4.306853419703471,0.00182111496265467,50.0,1.0,0.3204785085168197,-0.3204785085168197,dB,bcc,4.2930508801 +0,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.3995442866376,1.31412309677803e-05,12.0,1.0,0.003919157874788432,-0.003919157874788432,v0,bcc,11.3990975205 +1,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.3995442866376,1.31412309677803e-05,28.0,1.0,0.0008927502700076008,0.0008927502700076008,v0,bcc,11.399646056099998 +2,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.3995442866376,1.31412309677803e-05,38.0,1.0,0.00018315962352550712,0.00018315962352550712,v0,bcc,11.399565165999999 +3,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.3995442866376,1.31412309677803e-05,10.0,1.0,0.11045951702789096,0.11045951702789096,v0,bcc,11.4121361682 +4,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.3995442866376,1.31412309677803e-05,54.0,1.0,0.00034617491199256234,0.00034617491199256234,v0,bcc,11.399583749000001 +5,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.3995442866376,1.31412309677803e-05,34.0,1.0,0.0015249123827278774,0.0015249123827278774,v0,bcc,11.399718119700001 +6,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.3995442866376,1.31412309677803e-05,52.0,1.0,6.986649816473731e-05,6.986649816473731e-05,v0,bcc,11.3995522511 +7,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.3995442866376,1.31412309677803e-05,20.0,1.0,0.0016540675456679942,0.0016540675456679942,v0,bcc,11.399732842799999 +8,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.3995442866376,1.31412309677803e-05,58.0,1.0,0.0003786735795207439,0.0003786735795207439,v0,bcc,11.399587453699999 +9,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.3995442866376,1.31412309677803e-05,6.0,1.0,0.05996500707148749,-0.05996500707148749,v0,bcc,11.3927085491 +10,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.3995442866376,1.31412309677803e-05,8.0,1.0,0.07680475238525293,0.07680475238525293,v0,bcc,11.408299678399999 +11,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.3995442866376,1.31412309677803e-05,36.0,1.0,0.000227663816601007,-0.000227663816601007,v0,bcc,11.399518334000001 +12,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.3995442866376,1.31412309677803e-05,30.0,1.0,4.504511294106921e-05,-4.504511294106921e-05,v0,bcc,11.3995391517 +13,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.3995442866376,1.31412309677803e-05,24.0,1.0,0.003861897908633465,0.003861897908633465,v0,bcc,11.399984525399999 +14,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.3995442866376,1.31412309677803e-05,16.0,1.0,0.0005273760151162597,0.0005273760151162597,v0,bcc,11.3996044051 +15,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.3995442866376,1.31412309677803e-05,68.0,1.0,0.0001143981028776862,0.0001143981028776862,v0,bcc,11.3995573275 +16,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.3995442866376,1.31412309677803e-05,32.0,1.0,0.0002257569404006273,0.0002257569404006273,v0,bcc,11.3995700219 +17,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.3995442866376,1.31412309677803e-05,62.0,1.0,0.0004061683207266812,-0.0004061683207266812,v0,bcc,11.3994979853 +18,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.3995442866376,1.31412309677803e-05,60.0,1.0,0.00014063774828447048,0.00014063774828447048,v0,bcc,11.399560318699999 +19,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.3995442866376,1.31412309677803e-05,26.0,1.0,0.0013722955380286908,-0.0013722955380286908,v0,bcc,11.399387851199998 +20,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.3995442866376,1.31412309677803e-05,64.0,1.0,0.0004975081544925263,0.0004975081544925263,v0,bcc,11.3996010003 +21,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.3995442866376,1.31412309677803e-05,40.0,1.0,3.866261923570182e-05,3.866261923570182e-05,v0,bcc,11.399548694000002 +22,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.3995442866376,1.31412309677803e-05,18.0,1.0,0.00989282759068452,0.00989282759068452,v0,bcc,11.4006720239 +23,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.3995442866376,1.31412309677803e-05,70.0,1.0,3.177440701625796e-05,-3.177440701625796e-05,v0,bcc,11.3995406645 +24,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.3995442866376,1.31412309677803e-05,14.0,1.0,0.02121939440364311,0.02121939440364311,v0,bcc,11.4019632009 +25,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.3995442866376,1.31412309677803e-05,66.0,1.0,2.778148248176023e-05,2.778148248176023e-05,v0,bcc,11.399547453599999 +26,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.3995442866376,1.31412309677803e-05,48.0,1.0,0.0003848764590579092,0.0003848764590579092,v0,bcc,11.399588160799999 +27,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.3995442866376,1.31412309677803e-05,56.0,1.0,2.2281922286110136e-05,-2.2281922286110136e-05,v0,bcc,11.3995417466 +28,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.3995442866376,1.31412309677803e-05,22.0,1.0,0.0003735698667426609,0.0003735698667426609,v0,bcc,11.3995868719 +29,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.3995442866376,1.31412309677803e-05,46.0,1.0,0.00062889301359754,-0.00062889301359754,v0,bcc,11.399472595699999 +30,TetraBloechl,allKp_without_spin,VASP,Cr,PBE,11.3995442866376,1.31412309677803e-05,50.0,1.0,0.0007326008856284652,0.0007326008856284652,v0,bcc,11.399627799800001 +0,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,173.24154150053695,0.008436649079148841,4.0,1.0,4.184169155779872,4.184169155779872,B,bcc,180.490260645 +1,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,173.24154150053695,0.008436649079148841,28.0,1.0,0.01932108163730657,0.01932108163730657,B,bcc,173.2750136402 +2,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,173.24154150053695,0.008436649079148841,50.0,1.0,0.011399592595329402,-0.011399592595329402,B,bcc,173.22179267060002 +3,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,173.24154150053695,0.008436649079148841,64.0,1.0,0.0028923195439428213,0.0028923195439428213,B,bcc,173.2465521995 +4,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,173.24154150053695,0.008436649079148841,34.0,1.0,0.01522319912910695,-0.01522319912910695,B,bcc,173.2151685957 +5,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,173.24154150053695,0.008436649079148841,60.0,1.0,0.015124193314140331,-0.015124193314140331,B,bcc,173.21534011490002 +6,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,173.24154150053695,0.008436649079148841,16.0,1.0,0.08192273552507567,0.08192273552507567,B,bcc,173.3834657104 +7,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,173.24154150053695,0.008436649079148841,56.0,1.0,0.005841059352994902,0.005841059352994902,B,bcc,173.25166064180004 +8,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,173.24154150053695,0.008436649079148841,12.0,1.0,0.2260691750631549,-0.2260691750631549,B,bcc,172.8498957768 +9,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,173.24154150053695,0.008436649079148841,36.0,1.0,0.003853001467853483,-0.003853001467853483,B,bcc,173.2348665014 +10,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,173.24154150053695,0.008436649079148841,48.0,1.0,0.012823313187206678,-0.012823313187206678,B,bcc,173.2193261951 +11,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,173.24154150053695,0.008436649079148841,58.0,1.0,0.012943902004583771,0.012943902004583771,B,bcc,173.2639657159 +12,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,173.24154150053695,0.008436649079148841,38.0,1.0,0.01756736483257381,-0.01756736483257381,B,bcc,173.21110752689998 +13,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,173.24154150053695,0.008436649079148841,40.0,1.0,0.04074347985574569,0.04074347985574569,B,bcc,173.3121261331 +14,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,173.24154150053695,0.008436649079148841,52.0,1.0,0.007227993314137691,-0.007227993314137691,B,bcc,173.2290196135 +15,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,173.24154150053695,0.008436649079148841,10.0,1.0,3.107432809999712,-3.107432809999712,B,bcc,167.8581769994 +16,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,173.24154150053695,0.008436649079148841,42.0,1.0,0.031820920698041016,-0.031820920698041016,B,bcc,173.186414447 +17,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,173.24154150053695,0.008436649079148841,6.0,1.0,0.7973431968871508,-0.7973431968871508,B,bcc,171.8602118552 +18,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,173.24154150053695,0.008436649079148841,44.0,1.0,0.032217979521320154,0.032217979521320154,B,bcc,173.29735642490002 +19,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,173.24154150053695,0.008436649079148841,8.0,1.0,1.4461164831272633,1.4461164831272633,B,bcc,175.74681598779998 +20,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,173.24154150053695,0.008436649079148841,20.0,1.0,0.01578125167106355,0.01578125167106355,B,bcc,173.26888118419998 +21,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,173.24154150053695,0.008436649079148841,62.0,1.0,0.0016411919095214837,0.0016411919095214837,B,bcc,173.2443847267 +22,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,173.24154150053695,0.008436649079148841,32.0,1.0,0.02177377862735564,-0.02177377862735564,B,bcc,173.2038202708 +23,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,173.24154150053695,0.008436649079148841,14.0,1.0,0.17269454027693604,0.17269454027693604,B,bcc,173.54072018419998 +24,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,173.24154150053695,0.008436649079148841,18.0,1.0,0.015140486938544247,0.015140486938544247,B,bcc,173.26777111349998 +25,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,173.24154150053695,0.008436649079148841,46.0,1.0,0.004095509888436932,0.004095509888436932,B,bcc,173.248636625 +26,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,173.24154150053695,0.008436649079148841,30.0,1.0,0.024102456201553,0.024102456201553,B,bcc,173.28329696720002 +27,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,173.24154150053695,0.008436649079148841,24.0,1.0,0.0418288381696982,-0.0418288381696982,B,bcc,173.1690765765 +28,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,173.24154150053695,0.008436649079148841,54.0,1.0,0.01810507652572559,0.01810507652572559,B,bcc,173.27290701419997 +29,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,173.24154150053695,0.008436649079148841,26.0,1.0,0.002015792997887204,0.002015792997887204,B,bcc,173.24503369139995 +30,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,173.24154150053695,0.008436649079148841,22.0,1.0,0.11951576623580926,0.11951576623580926,B,bcc,173.44859245630005 +0,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-10.0930429107887,8.85819887979838e-07,60.0,1.0,1.2582812837697176e-05,-1.2582812837697176e-05,E0,bcc,-10.093041640800001 +1,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-10.0930429107887,8.85819887979838e-07,4.0,1.0,1.094520537440853,1.094520537440853,E0,bcc,-10.2035133383 +2,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-10.0930429107887,8.85819887979838e-07,28.0,1.0,4.688664004898941e-05,-4.688664004898941e-05,E0,bcc,-10.0930381785 +3,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-10.0930429107887,8.85819887979838e-07,50.0,1.0,1.3592402283852501e-06,-1.3592402283852501e-06,E0,bcc,-10.0930427736 +4,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-10.0930429107887,8.85819887979838e-07,64.0,1.0,6.0595075745696575e-06,-6.0595075745696575e-06,E0,bcc,-10.0930422992 +5,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-10.0930429107887,8.85819887979838e-07,34.0,1.0,0.00014151617926917042,-0.00014151617926917042,E0,bcc,-10.0930286275 +6,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-10.0930429107887,8.85819887979838e-07,12.0,1.0,0.06902242834866269,0.06902242834866269,E0,bcc,-10.100009374099999 +7,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-10.0930429107887,8.85819887979838e-07,16.0,1.0,0.010376205873267172,0.010376205873267172,E0,bcc,-10.0940901857 +8,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-10.0930429107887,8.85819887979838e-07,56.0,1.0,6.33221318177279e-07,6.33221318177279e-07,E0,bcc,-10.0930429747 +9,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-10.0930429107887,8.85819887979838e-07,36.0,1.0,7.69132466751427e-06,-7.69132466751427e-06,E0,bcc,-10.093042134500001 +10,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-10.0930429107887,8.85819887979838e-07,48.0,1.0,4.143734191181397e-05,-4.143734191181397e-05,E0,bcc,-10.0930387285 +11,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-10.0930429107887,8.85819887979838e-07,58.0,1.0,7.239528327729095e-06,-7.239528327729095e-06,E0,bcc,-10.0930421801 +12,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-10.0930429107887,8.85819887979838e-07,38.0,1.0,9.937527054822845e-05,-9.937527054822845e-05,E0,bcc,-10.093032880800001 +13,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-10.0930429107887,8.85819887979838e-07,52.0,1.0,2.5837487509716e-05,-2.5837487509716e-05,E0,bcc,-10.093040302999999 +14,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-10.0930429107887,8.85819887979838e-07,40.0,1.0,6.161284912323888e-05,6.161284912323888e-05,E0,bcc,-10.0930491294 +15,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-10.0930429107887,8.85819887979838e-07,10.0,1.0,0.020197678804283924,-0.020197678804283924,E0,bcc,-10.0910043504 +16,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-10.0930429107887,8.85819887979838e-07,42.0,1.0,8.593928288543782e-05,-8.593928288543782e-05,E0,bcc,-10.093034236900001 +17,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-10.0930429107887,8.85819887979838e-07,6.0,1.0,0.7100450354243115,0.7100450354243115,E0,bcc,-10.1647080609 +18,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-10.0930429107887,8.85819887979838e-07,44.0,1.0,7.187833603183313e-05,7.187833603183313e-05,E0,bcc,-10.0930501655 +19,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-10.0930429107887,8.85819887979838e-07,8.0,1.0,0.3398047993498582,0.3398047993498582,E0,bcc,-10.127339555 +20,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-10.0930429107887,8.85819887979838e-07,20.0,1.0,0.0002569778899191961,-0.0002569778899191961,E0,bcc,-10.0930169739 +21,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-10.0930429107887,8.85819887979838e-07,62.0,1.0,6.0159131858114924e-06,-6.0159131858114924e-06,E0,bcc,-10.0930423036 +22,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-10.0930429107887,8.85819887979838e-07,32.0,1.0,0.00013485317382330402,-0.00013485317382330402,E0,bcc,-10.093029300000001 +23,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-10.0930429107887,8.85819887979838e-07,14.0,1.0,0.0145525430168368,0.0145525430168368,E0,bcc,-10.0945117052 +24,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-10.0930429107887,8.85819887979838e-07,18.0,1.0,0.00498201697688995,0.00498201697688995,E0,bcc,-10.0935457479 +25,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-10.0930429107887,8.85819887979838e-07,46.0,1.0,1.3974860827671508e-05,-1.3974860827671508e-05,E0,bcc,-10.0930415003 +26,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-10.0930429107887,8.85819887979838e-07,30.0,1.0,0.000161063307100211,-0.000161063307100211,E0,bcc,-10.093026654600001 +27,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-10.0930429107887,8.85819887979838e-07,24.0,1.0,0.0006667908706517338,-0.0006667908706517338,E0,bcc,-10.0929756113 +28,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-10.0930429107887,8.85819887979838e-07,54.0,1.0,2.932030830820021e-05,2.932030830820021e-05,E0,bcc,-10.0930458701 +29,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-10.0930429107887,8.85819887979838e-07,26.0,1.0,0.00020880807588210732,-0.00020880807588210732,E0,bcc,-10.0930218357 +30,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,-10.0930429107887,8.85819887979838e-07,22.0,1.0,0.0013199499147837266,0.0013199499147837266,E0,bcc,-10.0931761339 +0,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8509155073619903,0.00393103985084451,4.0,1.0,5.237148331414988,5.237148331414988,dB,bcc,4.0525936646 +1,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8509155073619903,0.00393103985084451,28.0,1.0,0.4332281247437281,0.4332281247437281,dB,bcc,3.8675987564 +2,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8509155073619903,0.00393103985084451,50.0,1.0,0.03557744799570809,-0.03557744799570809,dB,bcc,3.8495454499 +3,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8509155073619903,0.00393103985084451,64.0,1.0,0.21591650988173086,-0.21591650988173086,dB,bcc,3.842600745 +4,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8509155073619903,0.00393103985084451,34.0,1.0,0.0009291287207343259,-0.0009291287207343259,dB,bcc,3.8508797274 +5,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8509155073619903,0.00393103985084451,16.0,1.0,0.2913853242575169,0.2913853242575169,dB,bcc,3.86213651 +6,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8509155073619903,0.00393103985084451,56.0,1.0,0.0539383877428326,0.0539383877428326,dB,bcc,3.8529926291 +7,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8509155073619903,0.00393103985084451,12.0,1.0,7.415827742573351,7.415827742573351,dB,bcc,4.1364927679 +8,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8509155073619903,0.00393103985084451,36.0,1.0,0.4763712038584003,-0.4763712038584003,dB,bcc,3.8325708548 +9,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8509155073619903,0.00393103985084451,48.0,1.0,0.2318902172986669,0.2318902172986669,dB,bcc,3.8598454037 +10,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8509155073619903,0.00393103985084451,58.0,1.0,0.17487263029104674,0.17487263029104674,dB,bcc,3.8576497046 +11,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8509155073619903,0.00393103985084451,60.0,1.0,0.3988399981419308,0.3988399981419308,dB,bcc,3.8662744987 +12,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8509155073619903,0.00393103985084451,38.0,1.0,0.2095766538258549,-0.2095766538258549,dB,bcc,3.8428448875 +13,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8509155073619903,0.00393103985084451,40.0,1.0,0.3110247398342622,0.3110247398342622,dB,bcc,3.8628928073 +14,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8509155073619903,0.00393103985084451,10.0,1.0,0.7760729858875355,-0.7760729858875355,dB,bcc,3.8210295924 +15,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8509155073619903,0.00393103985084451,52.0,1.0,0.024644481557073862,-0.024644481557073862,dB,bcc,3.8499664692 +16,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8509155073619903,0.00393103985084451,42.0,1.0,0.2354568055485848,0.2354568055485848,dB,bcc,3.85998275 +17,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8509155073619903,0.00393103985084451,6.0,1.0,22.53130438928762,22.53130438928762,dB,bcc,4.7185770021 +18,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8509155073619903,0.00393103985084451,44.0,1.0,0.2749544891792166,-0.2749544891792166,dB,bcc,3.8403272423000003 +19,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8509155073619903,0.00393103985084451,8.0,1.0,1.6085810846689912,1.6085810846689912,dB,bcc,3.9128606057999997 +20,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8509155073619903,0.00393103985084451,20.0,1.0,1.7108487270639166,1.7108487270639166,dB,bcc,3.9167988463 +21,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8509155073619903,0.00393103985084451,62.0,1.0,0.0017352876702275595,-0.0017352876702275595,dB,bcc,3.8508486829 +22,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8509155073619903,0.00393103985084451,32.0,1.0,0.19094755384616674,-0.19094755384616674,dB,bcc,3.8435622784 +23,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8509155073619903,0.00393103985084451,14.0,1.0,3.7604885659309817,3.7604885659309817,dB,bcc,3.9957287447000014 +24,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8509155073619903,0.00393103985084451,18.0,1.0,0.5650291734625931,-0.5650291734625931,dB,bcc,3.8291567113 +25,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8509155073619903,0.00393103985084451,46.0,1.0,0.3237626069482567,0.3237626069482567,dB,bcc,3.8633833318 +26,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8509155073619903,0.00393103985084451,30.0,1.0,0.7536378526749592,0.7536378526749592,dB,bcc,3.8799374643 +27,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8509155073619903,0.00393103985084451,24.0,1.0,0.2203678955242423,-0.2203678955242423,dB,bcc,3.8424293258999995 +28,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8509155073619903,0.00393103985084451,54.0,1.0,0.048847370408256034,-0.048847370408256034,dB,bcc,3.8490344363999998 +29,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8509155073619903,0.00393103985084451,26.0,1.0,0.8116026585953254,0.8116026585953254,dB,bcc,3.88216964 +30,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,3.8509155073619903,0.00393103985084451,22.0,1.0,0.5722248877152135,0.5722248877152135,dB,bcc,3.8729514043 +0,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.337820029701,2.44095352778815e-05,60.0,1.0,0.0006713807900829477,-0.0006713807900829477,v0,bcc,18.3376969131 +1,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.337820029701,2.44095352778815e-05,4.0,1.0,0.3430813509953715,-0.3430813509953715,v0,bcc,18.274906389 +2,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.337820029701,2.44095352778815e-05,28.0,1.0,0.0016357271394141035,0.0016357271394141035,v0,bcc,18.338119986400002 +3,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.337820029701,2.44095352778815e-05,50.0,1.0,0.00010662553655661956,0.00010662553655661956,v0,bcc,18.3378395825 +4,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.337820029701,2.44095352778815e-05,64.0,1.0,8.610128672267602e-05,8.610128672267602e-05,v0,bcc,18.337835818800002 +5,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.337820029701,2.44095352778815e-05,34.0,1.0,0.0015142819623641206,-0.0015142819623641206,v0,bcc,18.3375423434 +6,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.337820029701,2.44095352778815e-05,16.0,1.0,0.03459655559235721,-0.03459655559235721,v0,bcc,18.331475775599998 +7,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.337820029701,2.44095352778815e-05,12.0,1.0,0.15791388591500966,-0.15791388591500966,v0,bcc,18.308862065499998 +8,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.337820029701,2.44095352778815e-05,56.0,1.0,0.00015057079280594317,-0.00015057079280594317,v0,bcc,18.337792418299998 +9,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.337820029701,2.44095352778815e-05,36.0,1.0,0.0010075439648897918,0.0010075439648897918,v0,bcc,18.3380047913 +10,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.337820029701,2.44095352778815e-05,48.0,1.0,0.0009590360288986002,-0.0009590360288986002,v0,bcc,18.3376441634 +11,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.337820029701,2.44095352778815e-05,58.0,1.0,0.0007112126784251406,-0.0007112126784251406,v0,bcc,18.3376896088 +12,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.337820029701,2.44095352778815e-05,38.0,1.0,0.00032683929115189485,-0.00032683929115189485,v0,bcc,18.337760094500002 +13,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.337820029701,2.44095352778815e-05,40.0,1.0,0.0003417516416821745,-0.0003417516416821745,v0,bcc,18.3377573599 +14,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.337820029701,2.44095352778815e-05,52.0,1.0,3.263910861945851e-05,-3.263910861945851e-05,v0,bcc,18.3378140444 +15,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.337820029701,2.44095352778815e-05,10.0,1.0,0.05341392425672964,-0.05341392425672964,v0,bcc,18.3280250804 +16,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.337820029701,2.44095352778815e-05,42.0,1.0,0.0006592692086876237,-0.0006592692086876237,v0,bcc,18.3376991341 +17,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.337820029701,2.44095352778815e-05,6.0,1.0,1.1347553605824818,-1.1347553605824818,v0,bcc,18.1297306339 +18,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.337820029701,2.44095352778815e-05,44.0,1.0,2.3804361661291235e-05,-2.3804361661291235e-05,v0,bcc,18.3378156645 +19,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.337820029701,2.44095352778815e-05,8.0,1.0,0.5083964383443713,-0.5083964383443713,v0,bcc,18.2445912058 +20,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.337820029701,2.44095352778815e-05,20.0,1.0,0.001843384875918296,-0.001843384875918296,v0,bcc,18.3374819931 +21,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.337820029701,2.44095352778815e-05,62.0,1.0,0.00019907001454699637,-0.00019907001454699637,v0,bcc,18.3377835246 +22,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.337820029701,2.44095352778815e-05,32.0,1.0,0.0003939432216189236,0.0003939432216189236,v0,bcc,18.3378922703 +23,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.337820029701,2.44095352778815e-05,14.0,1.0,0.026554666754898374,0.026554666754898374,v0,bcc,18.3426895767 +24,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.337820029701,2.44095352778815e-05,18.0,1.0,0.004800100009568442,-0.004800100009568442,v0,bcc,18.336939796 +25,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.337820029701,2.44095352778815e-05,46.0,1.0,0.0007123873000718933,-0.0007123873000718933,v0,bcc,18.337689393399998 +26,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.337820029701,2.44095352778815e-05,30.0,1.0,0.004046040367913893,-0.004046040367913893,v0,bcc,18.337078074100003 +27,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.337820029701,2.44095352778815e-05,24.0,1.0,0.00360637141126136,0.00360637141126136,v0,bcc,18.3384813596 +28,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.337820029701,2.44095352778815e-05,54.0,1.0,0.0003491494675762095,-0.0003491494675762095,v0,bcc,18.3377560033 +29,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.337820029701,2.44095352778815e-05,26.0,1.0,0.0051647660379707284,-0.0051647660379707284,v0,bcc,18.3368729242 +30,TetraBloechl,allKp_without_spin,VASP,Nb,PBE,18.337820029701,2.44095352778815e-05,22.0,1.0,0.008759390147779413,-0.008759390147779413,v0,bcc,18.3362137485 +0,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,52.0,1.0,0.003463529658151572,0.003463529658151572,B,bcc,187.4035259933 +1,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,54.0,1.0,0.011847440567397623,-0.011847440567397623,B,bcc,187.374833689 +2,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,4.0,1.0,2.5372639361671627,2.5372639361671627,B,bcc,192.1517928391 +3,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,68.0,1.0,0.00029787365509350536,-0.00029787365509350536,B,bcc,187.396477235 +4,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,12.0,1.0,0.4601413692964488,0.4601413692964488,B,bcc,188.2593267263 +5,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,50.0,1.0,0.0021002958183076684,-0.0021002958183076684,B,bcc,187.3930995493 +6,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,8.0,1.0,1.6779364153198049,1.6779364153198049,B,bcc,190.5414385403 +7,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,40.0,1.0,0.014903756525946225,-0.014903756525946225,B,bcc,187.36910624349997 +8,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,24.0,1.0,0.02699631730131476,0.02699631730131476,B,bcc,187.44762573970002 +9,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,28.0,1.0,0.042722463250506014,-0.042722463250506014,B,bcc,187.3169748118 +10,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,22.0,1.0,0.015833304476301827,0.015833304476301827,B,bcc,187.4267065846 +11,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,26.0,1.0,0.0052991048538276716,0.0052991048538276716,B,bcc,187.4069658068 +12,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,66.0,1.0,0.0035553102456136704,0.0035553102456136704,B,bcc,187.40369798740002 +13,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,30.0,1.0,0.03785644096978509,0.03785644096978509,B,bcc,187.4679772895 +14,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,62.0,1.0,0.005407034469426873,0.005407034469426873,B,bcc,187.4071680637 +15,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,14.0,1.0,0.10466101533518203,0.10466101533518203,B,bcc,187.5931670814 +16,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,20.0,1.0,0.009609977210456212,-0.009609977210456212,B,bcc,187.379026629 +17,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,46.0,1.0,0.009275965309714041,-0.009275965309714041,B,bcc,187.37965255740002 +18,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,48.0,1.0,0.011849867661290002,0.011849867661290002,B,bcc,187.41924174209998 +19,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,16.0,1.0,0.02215613406220555,0.02215613406220555,B,bcc,187.4385553798 +20,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,56.0,1.0,0.0005873020874828463,0.0005873020874828463,B,bcc,187.39813602810003 +21,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,44.0,1.0,0.0022446389245667697,0.0022446389245667697,B,bcc,187.4012418282 +22,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,32.0,1.0,0.04196202779504985,-0.04196202779504985,B,bcc,187.31839984529998 +23,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,42.0,1.0,0.0017990365168108376,-0.0017990365168108376,B,bcc,187.3936641003 +24,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,34.0,1.0,0.005279391575061588,0.005279391575061588,B,bcc,187.4069288647 +25,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,18.0,1.0,0.10691255319439397,0.10691255319439397,B,bcc,187.5973863966 +26,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,36.0,1.0,0.0054854951023053595,0.0054854951023053595,B,bcc,187.4073150966 +27,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,70.0,1.0,0.001394607120021716,-0.001394607120021716,B,bcc,187.39442198900002 +28,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,58.0,1.0,0.01984309832512093,0.01984309832512093,B,bcc,187.4342208194 +29,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,38.0,1.0,0.012048182751557116,0.012048182751557116,B,bcc,187.41961337869998 +30,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,60.0,1.0,0.00764097461161918,0.00764097461161918,B,bcc,187.4113544013 +31,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,64.0,1.0,0.002263215952692861,0.002263215952692861,B,bcc,187.40127664099998 +32,TetraBloechl,allKp_without_spin,VASP,V,PBE,187.397035441399,0.00391400597156019,10.0,1.0,0.9799050634262744,0.9799050634262744,B,bcc,189.2333484804 +0,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,52.0,1.0,1.07727171348455e-06,1.07727171348455e-06,E0,bcc,-8.940852359900003 +1,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,54.0,1.0,2.279629133844565e-05,-2.279629133844565e-05,E0,bcc,-8.9408502254 +2,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,4.0,1.0,1.4342242678539046,1.4342242678539046,E0,bcc,-9.069084136499999 +3,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,68.0,1.0,5.631261050058151e-06,-5.631261050058151e-06,E0,bcc,-8.9408517601 +4,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,12.0,1.0,0.027925757451993792,0.027925757451993792,E0,bcc,-8.9433490643 +5,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,50.0,1.0,2.3556845235239668e-05,-2.3556845235239668e-05,E0,bcc,-8.9408501574 +6,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,8.0,1.0,0.17878659490187712,0.17878659490187712,E0,bcc,-8.956837308899997 +7,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,40.0,1.0,6.217285071090164e-05,-6.217285071090164e-05,E0,bcc,-8.9408467048 +8,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,24.0,1.0,0.00020903916291724917,-0.00020903916291724917,E0,bcc,-8.9408335737 +9,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,28.0,1.0,0.0005365705786784129,-0.0005365705786784129,E0,bcc,-8.9408042896 +10,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,22.0,1.0,0.000504187759743545,-0.000504187759743545,E0,bcc,-8.9408071849 +11,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,26.0,1.0,0.00036947800676745966,-0.00036947800676745966,E0,bcc,-8.940819229099999 +12,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,66.0,1.0,1.0644699711272967e-07,1.0644699711272967e-07,E0,bcc,-8.940852273099999 +13,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,30.0,1.0,0.00010969107843725649,0.00010969107843725649,E0,bcc,-8.9408620709 +14,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,62.0,1.0,2.0195868103132682e-05,-2.0195868103132682e-05,E0,bcc,-8.9408504579 +15,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,14.0,1.0,0.020365974781688573,0.020365974781688573,E0,bcc,-8.9426731553 +16,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,20.0,1.0,0.00013620382455330218,-0.00013620382455330218,E0,bcc,-8.9408400858 +17,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,46.0,1.0,4.1105507867059856e-05,-4.1105507867059856e-05,E0,bcc,-8.9408485884 +18,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,48.0,1.0,3.223201978058175e-05,3.223201978058175e-05,E0,bcc,-8.9408551454 +19,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,16.0,1.0,0.001610269502563962,0.001610269502563962,E0,bcc,-8.9409962354 +20,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,56.0,1.0,2.167894819890084e-05,-2.167894819890084e-05,E0,bcc,-8.9408503253 +21,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,44.0,1.0,2.4492997599157628e-05,-2.4492997599157628e-05,E0,bcc,-8.9408500737 +22,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,32.0,1.0,0.000248022023810835,-0.000248022023810835,E0,bcc,-8.9408300883 +23,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,42.0,1.0,6.408978163343168e-06,6.408978163343168e-06,E0,bcc,-8.9408528366 +24,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,34.0,1.0,1.9218332656293087e-05,-1.9218332656293087e-05,E0,bcc,-8.9408505453 +25,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,18.0,1.0,0.004050063758954896,0.004050063758954896,E0,bcc,-8.9412143738 +26,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,36.0,1.0,8.666268608038255e-05,-8.666268608038255e-05,E0,bcc,-8.9408445152 +27,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,70.0,1.0,5.781134898068638e-06,-5.781134898068638e-06,E0,bcc,-8.9408517467 +28,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,58.0,1.0,2.7864427197419976e-05,2.7864427197419976e-05,E0,bcc,-8.9408547549 +29,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,38.0,1.0,1.1551776819396471e-06,-1.1551776819396471e-06,E0,bcc,-8.9408521603 +30,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,60.0,1.0,1.6853284882810781e-06,-1.6853284882810781e-06,E0,bcc,-8.9408521129 +31,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,64.0,1.0,4.760365755756338e-06,4.760365755756338e-06,E0,bcc,-8.9408526892 +32,TetraBloechl,allKp_without_spin,VASP,V,PBE,-8.94085226358273,5.73878291546655e-07,10.0,1.0,0.05869519775698505,0.05869519775698505,E0,bcc,-8.9461001145 +0,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,52.0,1.0,0.06659808621368196,-0.06659808621368196,dB,bcc,3.8914481982 +1,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,54.0,1.0,0.12778340655843487,-0.12778340655843487,dB,bcc,3.8890656164 +2,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,4.0,1.0,2.6885878196104613,2.6885878196104613,dB,bcc,3.9987362823000003 +3,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,68.0,1.0,0.2152482408989546,0.2152482408989546,dB,bcc,3.9024234113 +4,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,12.0,1.0,12.755953884596886,12.755953884596886,dB,bcc,4.3907637004 +5,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,50.0,1.0,0.30458627827093154,0.30458627827093154,dB,bcc,3.9059022716000014 +6,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,8.0,1.0,20.688220341164282,20.688220341164282,dB,bcc,4.6996494525 +7,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,40.0,1.0,0.04535610951050106,-0.04535610951050106,dB,bcc,3.8922753695999996 +8,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,24.0,1.0,0.4387687909685053,-0.4387687909685053,dB,bcc,3.8769557163 +9,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,28.0,1.0,0.3235247947072952,0.3235247947072952,dB,bcc,3.9066397452999997 +10,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,22.0,1.0,0.8703839048965742,0.8703839048965742,dB,bcc,3.9279346663 +11,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,26.0,1.0,0.17438135047369827,-0.17438135047369827,dB,bcc,3.8872510731 +12,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,66.0,1.0,0.04666307296419503,-0.04666307296419503,dB,bcc,3.8922244758999995 +13,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,30.0,1.0,0.006479030698150384,0.006479030698150384,dB,bcc,3.8942938514999996 +14,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,62.0,1.0,0.2128420390475286,0.2128420390475286,dB,bcc,3.9023297128 +15,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,14.0,1.0,0.255649897574591,0.255649897574591,dB,bcc,3.9039966686 +16,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,20.0,1.0,1.993760922788797,1.993760922788797,dB,bcc,3.9716794342000004 +17,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,46.0,1.0,0.35337898047997324,0.35337898047997324,dB,bcc,3.9078022797 +18,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,48.0,1.0,0.3241062524071783,-0.3241062524071783,dB,bcc,3.8814207232 +19,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,16.0,1.0,0.9609269783163684,-0.9609269783163684,dB,bcc,3.8566226594999997 +20,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,56.0,1.0,0.09141390253880123,-0.09141390253880123,dB,bcc,3.89048186 +21,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,44.0,1.0,0.011136664609393259,0.011136664609393259,dB,bcc,3.8944752217 +22,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,32.0,1.0,0.2040108261518449,0.2040108261518449,dB,bcc,3.9019858217 +23,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,42.0,1.0,0.24589532267854314,0.24589532267854314,dB,bcc,3.9036168214 +24,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,34.0,1.0,0.12612900447914968,0.12612900447914968,dB,bcc,3.8989530712 +25,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,18.0,1.0,0.023865866324740786,-0.023865866324740786,dB,bcc,3.8931122086000003 +26,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,36.0,1.0,0.0033850653711874463,-0.0033850653711874463,dB,bcc,3.8939097394999997 +27,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,70.0,1.0,0.07115756246672487,-0.07115756246672487,dB,bcc,3.8912706502999996 +28,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,58.0,1.0,0.25566931698728096,0.25566931698728096,dB,bcc,3.9039974248 +29,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,38.0,1.0,0.4535762933370159,0.4535762933370159,dB,bcc,3.9117040047000002 +30,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,64.0,1.0,0.09720161684015922,-0.09720161684015922,dB,bcc,3.8902564839999996 +31,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,60.0,1.0,0.13510754245903805,0.13510754245903805,dB,bcc,3.8993026992 +32,TetraBloechl,allKp_without_spin,VASP,V,PBE,3.89404155535223,0.00242030268757949,10.0,1.0,1.1756194637755777,-1.1756194637755777,dB,bcc,3.8482624449 +0,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,52.0,1.0,0.00017057280307776276,-0.00017057280307776276,v0,bcc,13.2086885844 +1,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,54.0,1.0,0.0003933414149807821,0.0003933414149807821,v0,bcc,13.2087630702 +2,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,4.0,1.0,1.3902488136188211,-1.3902488136188211,v0,bcc,13.025077165299999 +3,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,68.0,1.0,0.0003460721368109187,-0.0003460721368109187,v0,bcc,13.2086654032 +4,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,12.0,1.0,0.1118901688459475,-0.1118901688459475,v0,bcc,13.1939318657 +5,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,50.0,1.0,0.0003170700641071101,-0.0003170700641071101,v0,bcc,13.208669234 +6,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,8.0,1.0,0.4867416427665466,-0.4867416427665466,v0,bcc,13.1444188174 +7,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,40.0,1.0,0.0005717267229490555,0.0005717267229490555,v0,bcc,13.2087866326 +8,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,24.0,1.0,0.0022928601145543047,-0.0022928601145543047,v0,bcc,13.2084082576 +9,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,28.0,1.0,0.003133913409117566,-0.003133913409117566,v0,bcc,13.2082971653 +10,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,22.0,1.0,0.0020238085977947514,0.0020238085977947514,v0,bcc,13.2089784339 +11,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,26.0,1.0,0.00271228152455338,0.00271228152455338,v0,bcc,13.2090693723 +12,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,66.0,1.0,0.0001323795414019047,0.0001323795414019047,v0,bcc,13.208728600499999 +13,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,30.0,1.0,0.002452228899424339,0.002452228899424339,v0,bcc,13.2090350227 +14,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,62.0,1.0,0.00031813451316464817,-0.00031813451316464817,v0,bcc,13.2086690934 +15,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,14.0,1.0,0.02063046685708788,-0.02063046685708788,v0,bcc,13.205986096099998 +16,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,20.0,1.0,0.004391356308399772,-0.004391356308399772,v0,bcc,13.208131073299999 +17,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,46.0,1.0,0.0007746264409145867,-0.0007746264409145867,v0,bcc,13.2086087967 +18,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,48.0,1.0,0.0010721502648439758,0.0010721502648439758,v0,bcc,13.2088527321 +19,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,16.0,1.0,0.0033639666076188466,0.0033639666076188466,v0,bcc,13.209155451500001 +20,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,56.0,1.0,0.0003417565181681284,0.0003417565181681284,v0,bcc,13.208756256500001 +21,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,44.0,1.0,0.00027647535691080927,0.00027647535691080927,v0,bcc,13.208747633699998 +22,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,32.0,1.0,0.0014873886414174724,-0.0014873886414174724,v0,bcc,13.20851465 +23,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,42.0,1.0,0.0006465995664348174,-0.0006465995664348174,v0,bcc,13.2086257074 +24,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,34.0,1.0,1.9416640862589057e-06,-1.9416640862589057e-06,v0,bcc,13.2087108584 +25,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,18.0,1.0,0.008945524347700507,-0.008945524347700507,v0,bcc,13.207529526400002 +26,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,36.0,1.0,0.00015913839751122337,0.00015913839751122337,v0,bcc,13.208732135 +27,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,70.0,1.0,0.0001328330300192461,0.0001328330300192461,v0,bcc,13.2087286604 +28,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,58.0,1.0,0.0005012924290988814,-0.0005012924290988814,v0,bcc,13.2086449006 +29,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,38.0,1.0,0.0008511963644461774,-0.0008511963644461774,v0,bcc,13.2085986828 +30,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,60.0,1.0,0.00012701972700625,-0.00012701972700625,v0,bcc,13.2086943372 +31,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,64.0,1.0,0.00030019530941935945,0.00030019530941935945,v0,bcc,13.208750766800001 +32,TetraBloechl,allKp_without_spin,VASP,V,PBE,13.2087111148688,1.70361502500603e-05,10.0,1.0,0.06666617018589399,0.06666617018589399,v0,bcc,13.217516856700001 +0,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,268.285024518414,0.0347245769411946,24.0,1.0,0.0769731089108278,-0.0769731089108278,B,bcc,268.0785171943 +1,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,268.285024518414,0.0347245769411946,10.0,1.0,0.2083966933635704,0.2083966933635704,B,bcc,268.8441216383 +2,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,268.285024518414,0.0347245769411946,12.0,1.0,0.3638061218802833,0.3638061218802833,B,bcc,269.2610618617 +3,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,268.285024518414,0.0347245769411946,8.0,1.0,0.6620710780165578,0.6620710780165578,B,bcc,270.06126207240004 +4,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,268.285024518414,0.0347245769411946,32.0,1.0,0.0136381612248672,0.0136381612248672,B,bcc,268.3216136626 +5,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,268.285024518414,0.0347245769411946,40.0,1.0,0.009072051013543659,0.009072051013543659,B,bcc,268.3093634727 +6,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,268.285024518414,0.0347245769411946,10.0,1.0,0.2083966933635704,0.2083966933635704,B,bcc,268.8441216383 +7,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,268.285024518414,0.0347245769411946,16.0,1.0,0.011849861073335698,0.011849861073335698,B,bcc,268.3168159211 +8,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,268.285024518414,0.0347245769411946,8.0,1.0,0.6620671975912252,0.6620671975912252,B,bcc,270.0612516618 +9,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,268.285024518414,0.0347245769411946,28.0,1.0,0.0278371774749817,-0.0278371774749817,B,bcc,268.21034154 +10,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,268.285024518414,0.0347245769411946,38.0,1.0,0.016690466676009,-0.016690466676009,B,bcc,268.2402464958 +11,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,268.285024518414,0.0347245769411946,22.0,1.0,0.014245621902527185,-0.014245621902527185,B,bcc,268.2468056482 +12,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,268.285024518414,0.0347245769411946,14.0,1.0,0.003487843573384839,0.003487843573384839,B,bcc,268.2943818804 +13,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,268.285024518414,0.0347245769411946,26.0,1.0,0.03698945182055458,0.03698945182055458,B,bcc,268.3842616783 +14,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,268.285024518414,0.0347245769411946,34.0,1.0,0.05203222228470752,-0.05203222228470752,B,bcc,268.1454298581 +15,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,268.285024518414,0.0347245769411946,30.0,1.0,0.0008777329700910366,-0.0008777329700910366,B,bcc,268.2826696923 +16,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,268.285024518414,0.0347245769411946,18.0,1.0,0.02578844212797997,0.02578844212797997,B,bcc,268.35421104669996 +17,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,268.285024518414,0.0347245769411946,20.0,1.0,0.011475804834541095,-0.011475804834541095,B,bcc,268.25423665259996 +18,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,268.285024518414,0.0347245769411946,36.0,1.0,0.015228254870851013,-0.015228254870851013,B,bcc,268.2441693911 +0,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.9494434578581,3.04199530583284e-05,24.0,1.0,0.003919839942114551,-0.003919839942114551,E0,bcc,-10.9490142572 +1,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.9494434578581,3.04199530583284e-05,10.0,1.0,0.09767453021025413,-0.09767453021025413,E0,bcc,-10.9387486404 +2,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.9494434578581,3.04199530583284e-05,12.0,1.0,0.0015125229198760881,0.0015125229198760881,E0,bcc,-10.9496090707 +3,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.9494434578581,3.04199530583284e-05,8.0,1.0,0.08042422331320895,-0.08042422331320895,E0,bcc,-10.940637452999999 +4,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.9494434578581,3.04199530583284e-05,32.0,1.0,0.0007715018432283064,-0.0007715018432283064,E0,bcc,-10.9493589827 +5,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.9494434578581,3.04199530583284e-05,40.0,1.0,0.00012512195851820202,-0.00012512195851820202,E0,bcc,-10.949429757699999 +6,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.9494434578581,3.04199530583284e-05,10.0,1.0,0.09767453021025413,-0.09767453021025413,E0,bcc,-10.9387486404 +7,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.9494434578581,3.04199530583284e-05,16.0,1.0,0.001788627512029969,-0.001788627512029969,E0,bcc,-10.949247613099999 +8,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.9494434578581,3.04199530583284e-05,8.0,1.0,0.08042422148663195,-0.08042422148663195,E0,bcc,-10.940637453199999 +9,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.9494434578581,3.04199530583284e-05,28.0,1.0,0.0024949035916865324,-0.0024949035916865324,E0,bcc,-10.9491702798 +10,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.9494434578581,3.04199530583284e-05,38.0,1.0,0.0009065689821056564,-0.0009065689821056564,E0,bcc,-10.949344193599998 +11,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.9494434578581,3.04199530583284e-05,22.0,1.0,0.0017230424434508144,-0.0017230424434508144,E0,bcc,-10.9492547943 +12,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.9494434578581,3.04199530583284e-05,14.0,1.0,0.032829581447997656,-0.032829581447997656,E0,bcc,-10.9458488014 +13,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.9494434578581,3.04199530583284e-05,26.0,1.0,0.00033486123783128314,0.00033486123783128314,E0,bcc,-10.949480123299999 +14,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.9494434578581,3.04199530583284e-05,34.0,1.0,0.0011264239920098528,-0.0011264239920098528,E0,bcc,-10.9493201207 +15,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.9494434578581,3.04199530583284e-05,30.0,1.0,0.000354359180437903,-0.000354359180437903,E0,bcc,-10.9494046575 +16,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.9494434578581,3.04199530583284e-05,18.0,1.0,0.0068398130095043905,-0.0068398130095043905,E0,bcc,-10.948694536400001 +17,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.9494434578581,3.04199530583284e-05,20.0,1.0,0.002719339656366282,-0.002719339656366282,E0,bcc,-10.9491457053 +18,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,-10.9494434578581,3.04199530583284e-05,36.0,1.0,0.0003867663070115416,-0.0003867663070115416,E0,bcc,-10.9494011091 +0,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.28735395252809,0.00229579629169986,24.0,1.0,0.15588878702140274,0.15588878702140274,dB,bcc,4.2940374566 +1,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.28735395252809,0.00229579629169986,10.0,1.0,24.510248798293148,-24.510248798293148,dB,bcc,3.2365128319 +2,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.28735395252809,0.00229579629169986,12.0,1.0,2.732719953271045,-2.732719953271045,dB,bcc,4.1701925756 +3,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.28735395252809,0.00229579629169986,8.0,1.0,9.081080788734779,-9.081080788734779,dB,bcc,3.8980158763999997 +4,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.28735395252809,0.00229579629169986,32.0,1.0,0.2014942005619768,0.2014942005619768,dB,bcc,4.295992722099999 +5,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.28735395252809,0.00229579629169986,40.0,1.0,0.028568886205161518,0.028568886205161518,dB,bcc,4.2885788018 +6,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.28735395252809,0.00229579629169986,10.0,1.0,24.510248798293148,-24.510248798293148,dB,bcc,3.2365128319 +7,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.28735395252809,0.00229579629169986,16.0,1.0,0.027168759211571872,0.027168759211571872,dB,bcc,4.2885187734 +8,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.28735395252809,0.00229579629169986,8.0,1.0,9.081204270492028,-9.081204270492028,dB,bcc,3.8980105823 +9,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.28735395252809,0.00229579629169986,28.0,1.0,0.5102217758114298,0.5102217758114298,dB,bcc,4.309228966 +10,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.28735395252809,0.00229579629169986,38.0,1.0,0.11667420108761956,0.11667420108761956,dB,bcc,4.2923561885 +11,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.28735395252809,0.00229579629169986,22.0,1.0,0.5909512395903297,-0.5909512395903297,dB,bcc,4.2620177812 +12,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.28735395252809,0.00229579629169986,26.0,1.0,0.2865671929108008,0.2865671929108008,dB,bcc,4.2996401024 +13,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.28735395252809,0.00229579629169986,14.0,1.0,2.8645560662345377,-2.8645560662345377,dB,bcc,4.1645402948 +14,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.28735395252809,0.00229579629169986,34.0,1.0,0.10349680294751094,0.10349680294751094,dB,bcc,4.2917912268 +15,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.28735395252809,0.00229579629169986,30.0,1.0,0.21533264046152187,0.21533264046152187,dB,bcc,4.296586025 +16,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.28735395252809,0.00229579629169986,18.0,1.0,0.16157487823007144,-0.16157487823007144,dB,bcc,4.2804266656 +17,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.28735395252809,0.00229579629169986,20.0,1.0,0.021079644506080363,0.021079644506080363,dB,bcc,4.2882577115 +18,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,4.28735395252809,0.00229579629169986,36.0,1.0,0.015209771232103719,-0.015209771232103719,dB,bcc,4.2867018558 +0,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.6397395303327,6.49813338223701e-05,24.0,1.0,0.0005749471244417337,-0.0005749471244417337,v0,bcc,15.6396496101 +1,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.6397395303327,6.49813338223701e-05,10.0,1.0,0.12312750688688755,0.12312750688688755,v0,bcc,15.6589963517 +2,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.6397395303327,6.49813338223701e-05,12.0,1.0,0.005058138377351878,0.005058138377351878,v0,bcc,15.64053061 +3,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.6397395303327,6.49813338223701e-05,8.0,1.0,0.16606032611304036,0.16606032611304036,v0,bcc,15.6657109328 +4,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.6397395303327,6.49813338223701e-05,32.0,1.0,0.0009165905034613448,0.0009165905034613448,v0,bcc,15.6398828827 +5,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.6397395303327,6.49813338223701e-05,40.0,1.0,0.00011546271128263856,0.00011546271128263856,v0,bcc,15.639757588399998 +6,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.6397395303327,6.49813338223701e-05,10.0,1.0,0.12312750688688755,0.12312750688688755,v0,bcc,15.6589963517 +7,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.6397395303327,6.49813338223701e-05,16.0,1.0,0.004651523328039358,-0.004651523328039358,v0,bcc,15.639012044200001 +8,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.6397395303327,6.49813338223701e-05,8.0,1.0,0.16606035808288488,0.16606035808288488,v0,bcc,15.6657109378 +9,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.6397395303327,6.49813338223701e-05,28.0,1.0,0.002236964155457616,0.002236964155457616,v0,bcc,15.6400893857 +10,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.6397395303327,6.49813338223701e-05,38.0,1.0,0.00024963054676200555,0.00024963054676200555,v0,bcc,15.6397785719 +11,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.6397395303327,6.49813338223701e-05,22.0,1.0,0.003176986843908556,0.003176986843908556,v0,bcc,15.6402364028 +12,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.6397395303327,6.49813338223701e-05,14.0,1.0,0.04566823669567634,0.04566823669567634,v0,bcc,15.646881923599999 +13,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.6397395303327,6.49813338223701e-05,26.0,1.0,0.0003181346633162462,-0.0003181346633162462,v0,bcc,15.6396897749 +14,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.6397395303327,6.49813338223701e-05,34.0,1.0,0.0012945322197268786,0.0012945322197268786,v0,bcc,15.6399419918 +15,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.6397395303327,6.49813338223701e-05,30.0,1.0,0.002210021030260629,-0.002210021030260629,v0,bcc,15.6393938888 +16,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.6397395303327,6.49813338223701e-05,18.0,1.0,0.004331348140337685,0.004331348140337685,v0,bcc,15.6404169419 +17,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.6397395303327,6.49813338223701e-05,20.0,1.0,0.00023711755064414238,0.00023711755064414238,v0,bcc,15.6397766149 +18,TetraBloechl,allKp_without_spin,VASP,Mo,PBE,15.6397395303327,6.49813338223701e-05,36.0,1.0,0.00033844660391609184,0.00033844660391609184,v0,bcc,15.6397924625 +0,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,201.09646056445203,0.0227196343152664,12.0,1.0,0.18967081886048254,-0.18967081886048254,B,bcc,200.715039261 +1,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,201.09646056445203,0.0227196343152664,36.0,1.0,0.0409241740113314,-0.0409241740113314,B,bcc,201.014163499 +2,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,201.09646056445203,0.0227196343152664,16.0,1.0,0.1863468304196548,0.1863468304196548,B,bcc,201.4711974448 +3,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,201.09646056445203,0.0227196343152664,18.0,1.0,0.03360224225643118,0.03360224225643118,B,bcc,201.1640334843 +4,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,201.09646056445203,0.0227196343152664,34.0,1.0,0.012366193904249414,0.012366193904249414,B,bcc,201.1213285427 +5,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,201.09646056445203,0.0227196343152664,6.0,1.0,8.29889394716782,-8.29889394716782,B,bcc,184.4076785707 +6,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,201.09646056445203,0.0227196343152664,40.0,1.0,0.003679669364275424,-0.003679669364275424,B,bcc,201.0890608796 +7,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,201.09646056445203,0.0227196343152664,10.0,1.0,0.8419635114887102,0.8419635114887102,B,bcc,202.7896193853 +8,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,201.09646056445203,0.0227196343152664,4.0,1.0,3.347771601624129,3.347771601624129,B,bcc,207.82871076310002 +9,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,201.09646056445203,0.0227196343152664,28.0,1.0,0.0374220831837511,-0.0374220831837511,B,bcc,201.02120607970002 +10,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,201.09646056445203,0.0227196343152664,20.0,1.0,0.1690757458851396,0.1690757458851396,B,bcc,201.4364659051 +11,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,201.09646056445203,0.0227196343152664,26.0,1.0,0.05708098378547534,0.05708098378547534,B,bcc,201.2112484025 +12,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,201.09646056445203,0.0227196343152664,38.0,1.0,0.02155263177000623,0.02155263177000623,B,bcc,201.1398021441 +13,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,201.09646056445203,0.0227196343152664,30.0,1.0,0.019573479681082445,0.019573479681082445,B,bcc,201.1358221393 +14,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,201.09646056445203,0.0227196343152664,32.0,1.0,0.03225658326649236,0.03225658326649236,B,bcc,201.16132741169997 +15,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,201.09646056445203,0.0227196343152664,22.0,1.0,0.18815786329106654,-0.18815786329106654,B,bcc,200.7180817611 +16,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,201.09646056445203,0.0227196343152664,8.0,1.0,0.8036063502142554,-0.8036063502142554,B,bcc,199.4804366373 +17,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,201.09646056445203,0.0227196343152664,14.0,1.0,0.014470805040694184,-0.014470805040694184,B,bcc,201.0673602877 +18,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,201.09646056445203,0.0227196343152664,24.0,1.0,0.10664761724099488,0.10664761724099488,B,bcc,201.310925148 +0,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.862523595295901,1.0406254968646e-05,18.0,1.0,0.0003590947891998709,0.0003590947891998709,E0,bcc,-11.862566193 +1,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.862523595295901,1.0406254968646e-05,16.0,1.0,0.0019034702210277933,0.0019034702210277933,E0,bcc,-11.8627493949 +2,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.862523595295901,1.0406254968646e-05,36.0,1.0,0.0002091611932494107,-0.0002091611932494107,E0,bcc,-11.8624987835 +3,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.862523595295901,1.0406254968646e-05,34.0,1.0,0.00017260910577087478,-0.00017260910577087478,E0,bcc,-11.862503119500001 +4,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.862523595295901,1.0406254968646e-05,6.0,1.0,0.3263890781170129,0.3263890781170129,E0,bcc,-11.9012415767 +5,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.862523595295901,1.0406254968646e-05,40.0,1.0,9.878838853937068e-05,-9.878838853937068e-05,E0,bcc,-11.862511876500001 +6,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.862523595295901,1.0406254968646e-05,10.0,1.0,0.02854586022017949,0.02854586022017949,E0,bcc,-11.8659098547 +7,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.862523595295901,1.0406254968646e-05,4.0,1.0,0.7390254341737554,0.7390254341737554,E0,bcc,-11.9501906618 +8,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.862523595295901,1.0406254968646e-05,28.0,1.0,0.0007594698984335142,-0.0007594698984335142,E0,bcc,-11.862433503 +9,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.862523595295901,1.0406254968646e-05,20.0,1.0,0.00033253045849472265,0.00033253045849472265,E0,bcc,-11.862563041800001 +10,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.862523595295901,1.0406254968646e-05,26.0,1.0,0.00040965731710215374,-0.00040965731710215374,E0,bcc,-11.8624749996 +11,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.862523595295901,1.0406254968646e-05,38.0,1.0,0.0001801454448471045,-0.0001801454448471045,E0,bcc,-11.8625022255 +12,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.862523595295901,1.0406254968646e-05,30.0,1.0,0.00020311694815311942,-0.00020311694815311942,E0,bcc,-11.8624995005 +13,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.862523595295901,1.0406254968646e-05,32.0,1.0,0.00031725623641175343,-0.00031725623641175343,E0,bcc,-11.862485960699999 +14,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.862523595295901,1.0406254968646e-05,22.0,1.0,0.0017664107828077255,-0.0017664107828077255,E0,bcc,-11.8623140544 +15,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.862523595295901,1.0406254968646e-05,8.0,1.0,0.14923253270593434,0.14923253270593434,E0,bcc,-11.8802263397 +16,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.862523595295901,1.0406254968646e-05,14.0,1.0,0.010114663161344474,0.010114663161344474,E0,bcc,-11.8637234496 +17,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.862523595295901,1.0406254968646e-05,24.0,1.0,0.000461181766772201,-0.000461181766772201,E0,bcc,-11.8624688875 +18,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,-11.862523595295901,1.0406254968646e-05,12.0,1.0,0.017780589325329242,0.017780589325329242,E0,bcc,-11.8646328219 +0,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.68813320347922,0.00572837190625391,12.0,1.0,1.3430148274605092,-1.3430148274605092,dB,bcc,3.6386010276999996 +1,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.68813320347922,0.00572837190625391,36.0,1.0,0.5812021892419307,0.5812021892419307,dB,bcc,3.7095687144 +2,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.68813320347922,0.00572837190625391,16.0,1.0,2.47417837818704,-2.47417837818704,dB,bcc,3.5968822092000003 +3,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.68813320347922,0.00572837190625391,34.0,1.0,0.7290482647268388,0.7290482647268388,dB,bcc,3.7150214746 +4,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.68813320347922,0.00572837190625391,6.0,1.0,101.55590043889593,-101.55590043889593,dB,bcc,-0.0573836807 +5,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.68813320347922,0.00572837190625391,40.0,1.0,0.02442650444213337,0.02442650444213337,dB,bcc,3.6890340855000003 +6,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.68813320347922,0.00572837190625391,18.0,1.0,0.9767424437175208,-0.9767424437175208,dB,bcc,3.6521096411 +7,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.68813320347922,0.00572837190625391,10.0,1.0,3.2967640622653764,3.2967640622653764,dB,bcc,3.8097222535000004 +8,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.68813320347922,0.00572837190625391,4.0,1.0,5.798592055163144,5.798592055163144,dB,bcc,3.9019930024 +9,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.68813320347922,0.00572837190625391,28.0,1.0,0.32202049019205115,0.32202049019205115,dB,bcc,3.7000097481 +10,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.68813320347922,0.00572837190625391,20.0,1.0,0.4950427051278002,-0.4950427051278002,dB,bcc,3.6698753691 +11,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.68813320347922,0.00572837190625391,26.0,1.0,0.9433662723449852,0.9433662723449852,dB,bcc,3.7229258082 +12,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.68813320347922,0.00572837190625391,38.0,1.0,0.060179669680213786,-0.060179669680213786,dB,bcc,3.6859136970999997 +13,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.68813320347922,0.00572837190625391,30.0,1.0,0.3945739152125,-0.3945739152125,dB,bcc,3.6735807919 +14,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.68813320347922,0.00572837190625391,32.0,1.0,0.028163229565564638,0.028163229565564638,dB,bcc,3.6891719009 +15,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.68813320347922,0.00572837190625391,22.0,1.0,1.141120302800298,-1.141120302800298,dB,bcc,3.6460471667000003 +16,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.68813320347922,0.00572837190625391,8.0,1.0,0.5960640602687924,0.5960640602687924,dB,bcc,3.71011684 +17,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.68813320347922,0.00572837190625391,14.0,1.0,0.34494398978807256,0.34494398978807256,dB,bcc,3.7008551973 +18,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,3.68813320347922,0.00572837190625391,24.0,1.0,0.10708694352617054,0.10708694352617054,dB,bcc,3.6920827126 +0,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.11242644061869,0.00010660047111366,18.0,1.0,0.008686795906951948,-0.008686795906951948,v0,bcc,18.110853051099998 +1,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.11242644061869,0.00010660047111366,16.0,1.0,0.014463007426955169,0.014463007426955169,v0,bcc,18.1150460422 +2,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.11242644061869,0.00010660047111366,36.0,1.0,0.0013903919472900625,-0.0013903919472900625,v0,bcc,18.112174606900002 +3,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.11242644061869,0.00010660047111366,34.0,1.0,0.0010263661762934812,-0.0010263661762934812,v0,bcc,18.1122405408 +4,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.11242644061869,0.00010660047111366,6.0,1.0,0.4013682957224433,-0.4013682957224433,v0,bcc,18.0397289033 +5,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.11242644061869,0.00010660047111366,40.0,1.0,9.858028335055219e-05,9.858028335055219e-05,v0,bcc,18.112444295899998 +6,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.11242644061869,0.00010660047111366,10.0,1.0,0.015421350587497547,0.015421350587497547,v0,bcc,18.1152196214 +7,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.11242644061869,0.00010660047111366,4.0,1.0,0.7527206145773293,-0.7527206145773293,v0,bcc,17.976090473 +8,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.11242644061869,0.00010660047111366,28.0,1.0,0.002147764795442565,-0.002147764795442565,v0,bcc,18.1120374283 +9,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.11242644061869,0.00010660047111366,20.0,1.0,0.00497191097860034,-0.00497191097860034,v0,bcc,18.1115259069 +10,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.11242644061869,0.00010660047111366,26.0,1.0,0.0017095350660139915,0.0017095350660139915,v0,bcc,18.1127360789 +11,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.11242644061869,0.00010660047111366,38.0,1.0,4.272653990180595e-06,4.272653990180595e-06,v0,bcc,18.112427214500002 +12,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.11242644061869,0.00010660047111366,30.0,1.0,0.002085077239910388,0.002085077239910388,v0,bcc,18.1128040987 +13,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.11242644061869,0.00010660047111366,32.0,1.0,0.00030267186381497936,-0.00030267186381497936,v0,bcc,18.1123716194 +14,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.11242644061869,0.00010660047111366,22.0,1.0,0.005598949343608846,0.005598949343608846,v0,bcc,18.1134405462 +15,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.11242644061869,0.00010660047111366,8.0,1.0,0.4189425026374383,-0.4189425026374383,v0,bcc,18.036545787999998 +16,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.11242644061869,0.00010660047111366,14.0,1.0,0.02484747382382157,-0.02484747382382157,v0,bcc,18.1079259602 +17,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.11242644061869,0.00010660047111366,24.0,1.0,0.003401186587069798,-0.003401186587069798,v0,bcc,18.1118104032 +18,TetraBloechl,allKp_without_spin,VASP,Ta,PBE,18.11242644061869,0.00010660047111366,12.0,1.0,0.08538666737664861,-0.08538666737664861,v0,bcc,18.0969608433 +0,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,26.0,1.0,0.07083503882797998,-0.07083503882797998,B,fcc,257.3060264111 +1,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,64.0,1.0,0.0033569630924294635,-0.0033569630924294635,B,fcc,257.4797746411 +2,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,16.0,1.0,0.003807352107586232,0.003807352107586232,B,fcc,257.498221923 +3,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,56.0,1.0,0.00438943931648721,-0.00438943931648721,B,fcc,257.4771161344 +4,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,8.0,1.0,0.8043893796407081,-0.8043893796407081,B,fcc,255.4172089406 +5,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,36.0,1.0,0.017782772659374956,-0.017782772659374956,B,fcc,257.4426298522 +6,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,28.0,1.0,0.0504205563948957,0.0504205563948957,B,fcc,257.6182455255 +7,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,22.0,1.0,0.03913119665245746,-0.03913119665245746,B,fcc,257.3876601329 +8,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,42.0,1.0,0.030555494847101943,0.030555494847101943,B,fcc,257.5670952927 +9,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,52.0,1.0,0.007110230214401864,0.007110230214401864,B,fcc,257.5067264516 +10,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,38.0,1.0,0.008014658756199174,-0.008014658756199174,B,fcc,257.46778161419996 +11,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,60.0,1.0,0.0002914529820795212,-0.0002914529820795212,B,fcc,257.4876679746 +12,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,40.0,1.0,0.011441340703909895,0.011441340703909895,B,fcc,257.5178785595 +13,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,58.0,1.0,0.006282843971215208,-0.006282843971215208,B,fcc,257.4722408367 +14,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,30.0,1.0,0.017399048371508522,-0.017399048371508522,B,fcc,257.4436178978 +15,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,10.0,1.0,0.3129157504759243,0.3129157504759243,B,fcc,258.2941402492 +16,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,46.0,1.0,0.027813254906796002,-0.027813254906796002,B,fcc,257.4168025221 +17,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,12.0,1.0,0.15838104812982842,0.15838104812982842,B,fcc,257.8962312882 +18,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,62.0,1.0,0.0004208803380677543,0.0004208803380677543,B,fcc,257.4895021504 +19,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,54.0,1.0,0.01384243751349283,0.01384243751349283,B,fcc,257.5240611057 +20,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,14.0,1.0,0.16829154247496966,-0.16829154247496966,B,fcc,257.05508720119997 +21,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,34.0,1.0,0.028549606472255826,-0.028549606472255826,B,fcc,257.4149065021 +22,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,50.0,1.0,0.00436421493997605,0.00436421493997605,B,fcc,257.4996557803 +23,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,6.0,1.0,1.849993451502347,-1.849993451502347,B,fcc,252.7248995529 +24,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,48.0,1.0,0.00065528924998933,0.00065528924998933,B,fcc,257.4901057262 +25,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,70.0,1.0,0.0019549618210670965,-0.0019549618210670965,B,fcc,257.483384632 +26,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,18.0,1.0,0.02425446499932709,0.02425446499932709,B,fcc,257.5508708706 +27,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,68.0,1.0,0.0007094943474187851,-0.0007094943474187851,B,fcc,257.4865915665 +28,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,44.0,1.0,0.0022256928140061524,0.0022256928140061524,B,fcc,257.4941493335 +29,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,24.0,1.0,0.07551659795412444,0.07551659795412444,B,fcc,257.682864926 +30,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,32.0,1.0,0.00030706228682375364,0.00030706228682375364,B,fcc,257.4892090821 +31,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,66.0,1.0,0.00807595784406072,0.00807595784406072,B,fcc,257.5092130884 +32,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,257.48841843227405,0.00577279166380214,20.0,1.0,0.04796282521209266,-0.04796282521209266,B,fcc,257.3649197122 +0,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,26.0,1.0,0.003220259695266925,-0.003220259695266925,E0,fcc,-7.2758704744000005 +1,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,64.0,1.0,5.152990302500107e-05,-5.152990302500107e-05,E0,fcc,-7.276101034500001 +2,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,16.0,1.0,0.00829633091043363,0.00829633091043363,E0,fcc,-7.2767084336000005 +3,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,56.0,1.0,0.0004935631193740667,-0.0004935631193740667,E0,fcc,-7.2760688717 +4,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,8.0,1.0,0.4491903970678844,-0.4491903970678844,E0,fcc,-7.2434212199 +5,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,36.0,1.0,0.000243421037297259,-0.000243421037297259,E0,fcc,-7.2760870723 +6,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,28.0,1.0,0.0018743060166274024,-0.0018743060166274024,E0,fcc,-7.2759684074 +7,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,22.0,1.0,0.0008529449696457197,-0.0008529449696457197,E0,fcc,-7.2760427227 +8,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,42.0,1.0,0.0007129203303207381,0.0007129203303207381,E0,fcc,-7.2761566567 +9,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,60.0,1.0,4.8686348602666666e-05,-4.8686348602666666e-05,E0,fcc,-7.2761012414 +10,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,52.0,1.0,4.589227119470492e-05,-4.589227119470492e-05,E0,fcc,-7.2761014447 +11,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,38.0,1.0,0.0020311770394951427,-0.0020311770394951427,E0,fcc,-7.2759569933 +12,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,40.0,1.0,0.0004532544640123875,-0.0004532544640123875,E0,fcc,-7.276071804600001 +13,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,58.0,1.0,0.0001793799034971263,-0.0001793799034971263,E0,fcc,-7.276091732 +14,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,10.0,1.0,0.1708054336684622,0.1708054336684622,E0,fcc,-7.2885327662 +15,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,30.0,1.0,0.0010987316993756812,-0.0010987316993756812,E0,fcc,-7.276024839 +16,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,46.0,1.0,0.0007603404758847982,-0.0007603404758847982,E0,fcc,-7.2760494607 +17,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,12.0,1.0,0.08390149332748516,-0.08390149332748516,E0,fcc,-7.270000023300001 +18,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,62.0,1.0,0.0003034078039833639,-0.0003034078039833639,E0,fcc,-7.2760827076 +19,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,54.0,1.0,0.00012296456039757588,0.00012296456039757588,E0,fcc,-7.2761137309000015 +20,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,14.0,1.0,0.05356488650880512,-0.05356488650880512,E0,fcc,-7.2722073465999975 +21,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,34.0,1.0,0.0010385841323898137,-0.0010385841323898137,E0,fcc,-7.2760292153999995 +22,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,50.0,1.0,0.0008870263919681109,-0.0008870263919681109,E0,fcc,-7.2760402429 +23,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,6.0,1.0,1.4785121581567595,-1.4785121581567595,E0,fcc,-7.16852669 +24,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,48.0,1.0,0.00044192230891219766,0.00044192230891219766,E0,fcc,-7.2761369386000005 +25,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,70.0,1.0,6.599231158249203e-05,-6.599231158249203e-05,E0,fcc,-7.2760999822 +26,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,18.0,1.0,0.01963223334697269,-0.01963223334697269,E0,fcc,-7.274676322 +27,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,68.0,1.0,0.0002542578795889171,-0.0002542578795889171,E0,fcc,-7.2760862838 +28,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,44.0,1.0,0.0010085007283456232,-0.0010085007283456232,E0,fcc,-7.276031404299999 +29,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,24.0,1.0,0.005482985492788931,-0.005482985492788931,E0,fcc,-7.2757058361 +30,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,32.0,1.0,0.001802106671548221,-0.001802106671548221,E0,fcc,-7.275973660700001 +31,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,66.0,1.0,2.544534905371094e-05,2.544534905371094e-05,E0,fcc,-7.2761066353 +32,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,-7.27610478386974,5.91636297037e-06,20.0,1.0,0.004553301245368632,-0.004553301245368632,E0,fcc,-7.2757734809000025 +0,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,26.0,1.0,0.6112010276493621,0.6112010276493621,dB,fcc,5.2427315611 +1,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,64.0,1.0,0.060790188312621424,-0.060790188312621424,dB,fcc,5.2077148878 +2,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,16.0,1.0,0.07414671645462953,-0.07414671645462953,dB,fcc,5.2070188948 +3,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,56.0,1.0,0.092912944637307,0.092912944637307,dB,fcc,5.2157241776 +4,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,8.0,1.0,1.3195261860557939,-1.3195261860557939,dB,fcc,5.1421236328 +5,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,36.0,1.0,0.024160296003156823,0.024160296003156823,dB,fcc,5.2121415578 +6,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,28.0,1.0,0.18230253265778806,-0.18230253265778806,dB,fcc,5.2013830222 +7,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,22.0,1.0,0.7653871264268578,-0.7653871264268578,dB,fcc,5.1709991686 +8,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,42.0,1.0,0.08019724809422546,-0.08019724809422546,dB,fcc,5.2067036087 +9,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,52.0,1.0,0.02870113679183955,-0.02870113679183955,dB,fcc,5.2093870106 +10,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,38.0,1.0,0.18037996775232404,-0.18037996775232404,dB,fcc,5.201483204800001 +11,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,40.0,1.0,0.2487943128518021,-0.2487943128518021,dB,fcc,5.1979182136 +12,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,60.0,1.0,0.0107044350193956,-0.0107044350193956,dB,fcc,5.2103247976 +13,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,58.0,1.0,0.007054329752196434,-0.007054329752196434,dB,fcc,5.2105150003 +14,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,30.0,1.0,0.3749590056893336,0.3749590056893336,dB,fcc,5.2304212667000005 +15,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,10.0,1.0,0.5747639810680535,-0.5747639810680535,dB,fcc,5.1809323169 +16,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,46.0,1.0,0.028660460722064126,0.028660460722064126,dB,fcc,5.2123760561 +17,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,12.0,1.0,0.12063387206984412,-0.12063387206984412,dB,fcc,5.2045965037 +18,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,62.0,1.0,0.062477583843579626,-0.062477583843579626,dB,fcc,5.2076269596 +19,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,54.0,1.0,0.08034182245116353,-0.08034182245116353,dB,fcc,5.2066960751 +20,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,14.0,1.0,0.04825831509676128,-0.04825831509676128,dB,fcc,5.208367909 +21,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,34.0,1.0,0.11442242719051683,-0.11442242719051683,dB,fcc,5.2049201748 +22,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,50.0,1.0,0.03808470299239786,0.03808470299239786,dB,fcc,5.2128671423 +23,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,6.0,1.0,0.5134595255770533,-0.5134595255770533,dB,fcc,5.1841268200999995 +24,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,48.0,1.0,0.09558750081371307,-0.09558750081371307,dB,fcc,5.2059016407 +25,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,70.0,1.0,0.015676220760674767,0.015676220760674767,dB,fcc,5.2116994625999995 +26,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,18.0,1.0,0.16826162942955014,0.16826162942955014,dB,fcc,5.2196505091 +27,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,68.0,1.0,0.02196802212791171,-0.02196802212791171,dB,fcc,5.209737865299999 +28,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,44.0,1.0,0.012222227803749907,-0.012222227803749907,dB,fcc,5.2102457072 +29,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,32.0,1.0,0.07099192493319513,0.07099192493319513,dB,fcc,5.214581899 +30,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,66.0,1.0,0.03492186032967209,-0.03492186032967209,dB,fcc,5.209062856 +31,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,24.0,1.0,0.06367607371326263,-0.06367607371326263,dB,fcc,5.2075645077 +32,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,5.21088259314112,0.00077794410212654,20.0,1.0,0.01867008978786486,0.01867008978786486,dB,fcc,5.2118554696 +0,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,26.0,1.0,0.0012196612193082856,0.0012196612193082856,v0,fcc,13.9816585581 +1,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,64.0,1.0,0.00030095285500160093,0.00030095285500160093,v0,fcc,13.981530109000001 +2,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,16.0,1.0,0.012453952565724742,0.012453952565724742,v0,fcc,13.983229279200001 +3,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,56.0,1.0,0.00047080834638226144,-0.00047080834638226144,v0,fcc,13.9814222053 +4,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,8.0,1.0,0.3312215322409622,0.3312215322409622,v0,fcc,14.0277977302 +5,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,36.0,1.0,0.0009858679726353944,-0.0009858679726353944,v0,fcc,13.9813501923 +6,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,28.0,1.0,0.0016576661002170045,0.0016576661002170045,v0,fcc,13.9817197977 +7,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,22.0,1.0,0.015132550860553153,0.015132550860553153,v0,fcc,13.9836037871 +8,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,42.0,1.0,0.0009543048086193717,-0.0009543048086193717,v0,fcc,13.9813546053 +9,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,60.0,1.0,0.0002949742352739364,0.0002949742352739364,v0,fcc,13.9815292731 +10,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,52.0,1.0,1.1532482054094645e-05,-1.1532482054094645e-05,v0,fcc,13.981486418900001 +11,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,38.0,1.0,0.002371809686192973,0.002371809686192973,v0,fcc,13.9818196456 +12,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,40.0,1.0,0.001630751225404895,0.001630751225404895,v0,fcc,13.9817160346 +13,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,58.0,1.0,4.671686292415545e-05,-4.671686292415545e-05,v0,fcc,13.981481499600001 +14,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,10.0,1.0,0.04389379942145556,-0.04389379942145556,v0,fcc,13.975351025 +15,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,30.0,1.0,0.005576395808894045,-0.005576395808894045,v0,fcc,13.9807083682 +16,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,46.0,1.0,0.0008257718144382463,0.0008257718144382463,v0,fcc,13.981603486500001 +17,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,12.0,1.0,0.003698805779772874,0.003698805779772874,v0,fcc,13.9820051794 +18,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,62.0,1.0,3.374381461453546e-05,3.374381461453546e-05,v0,fcc,13.981492749200001 +19,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,54.0,1.0,0.0002850541552469057,-0.0002850541552469057,v0,fcc,13.9814481765 +20,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,14.0,1.0,0.041148996262161286,0.041148996262161286,v0,fcc,13.987241273299999 +21,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,34.0,1.0,0.0009910353396577311,0.0009910353396577311,v0,fcc,13.9816265928 +22,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,50.0,1.0,0.0008838114163875162,0.0008838114163875162,v0,fcc,13.981611601300001 +23,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,6.0,1.0,0.7137832036468267,0.7137832036468267,v0,fcc,14.0812855445 +24,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,48.0,1.0,0.00014116889814828854,-0.00014116889814828854,v0,fcc,13.9814682938 +25,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,70.0,1.0,0.0001471301720856391,0.0001471301720856391,v0,fcc,13.9815086023 +26,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,18.0,1.0,0.0022511238567395433,-0.0022511238567395433,v0,fcc,13.9811732907 +27,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,68.0,1.0,0.0002398751300639344,-0.0002398751300639344,v0,fcc,13.9814544932 +28,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,44.0,1.0,0.0002954563012750421,0.0002954563012750421,v0,fcc,13.9815293405 +29,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,24.0,1.0,0.002853615521509025,-0.002853615521509025,v0,fcc,13.9810890534 +30,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,32.0,1.0,0.0005987324983633057,-0.0005987324983633057,v0,fcc,13.981404319600001 +31,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,66.0,1.0,0.0002259400954212293,0.0002259400954212293,v0,fcc,13.981519621099999 +32,TetraBloechl,allKp_without_spin,VASP,Rh,PBE,13.9814880313126,1.67708808617535e-05,20.0,1.0,0.005497839612485853,0.005497839612485853,v0,fcc,13.9822567111 +0,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,20.0,1.0,0.01343329079767165,-0.01343329079767165,B,fcc,139.1701237645 +1,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,48.0,1.0,0.0587014788350536,-0.0587014788350536,B,fcc,139.1071155071 +2,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,66.0,1.0,0.006157075152005804,-0.006157075152005804,B,fcc,139.1802514433 +3,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,16.0,1.0,0.07946646061198151,-0.07946646061198151,B,fcc,139.0782129737 +4,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,68.0,1.0,0.01378046091890763,-0.01378046091890763,B,fcc,139.1696405425 +5,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,50.0,1.0,0.044910346252400736,-0.044910346252400736,B,fcc,139.126311222 +6,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,28.0,1.0,0.008329433029240241,0.008329433029240241,B,fcc,139.2004150433 +7,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,64.0,1.0,0.012644182887330598,-0.012644182887330598,B,fcc,139.1712221145 +8,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,24.0,1.0,0.031888437171471294,0.031888437171471294,B,fcc,139.23320654350002 +9,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,8.0,1.0,1.039899333107779,-1.039899333107779,B,fcc,137.7413977781 +10,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,46.0,1.0,0.040110105017057966,-0.040110105017057966,B,fcc,139.1329926212 +11,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,60.0,1.0,0.027649847343274424,-0.027649847343274424,B,fcc,139.150335907 +12,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,70.0,1.0,0.01823123199198149,-0.01823123199198149,B,fcc,139.1634455667 +13,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,32.0,1.0,0.03269255194356351,-0.03269255194356351,B,fcc,139.1433170259 +14,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,62.0,1.0,0.016835175268166268,-0.016835175268166268,B,fcc,139.1653887216 +15,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,54.0,1.0,0.018067738187155853,-0.018067738187155853,B,fcc,139.1636731318 +16,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,42.0,1.0,0.15703767345162442,-0.15703767345162442,B,fcc,138.9702425168 +17,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,38.0,1.0,0.02133780898315428,-0.02133780898315428,B,fcc,139.1591215588 +18,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,44.0,1.0,0.07994900748120748,-0.07994900748120748,B,fcc,139.0775413224 +19,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,4.0,1.0,9.449433345868773,-9.449433345868773,B,fcc,126.0362665002 +20,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,6.0,1.0,0.974328688799116,-0.974328688799116,B,fcc,137.8326647851 +21,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,40.0,1.0,0.11884166405671127,-0.11884166405671127,B,fcc,139.0234070921 +22,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,18.0,1.0,0.10228257707861564,-0.10228257707861564,B,fcc,139.04645549010002 +23,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,14.0,1.0,0.08207003772646468,-0.08207003772646468,B,fcc,139.07458908540002 +24,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,52.0,1.0,0.05389781117513055,-0.05389781117513055,B,fcc,139.11380167549999 +25,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,10.0,1.0,0.5657700860756205,0.5657700860756205,B,fcc,139.9763101183 +26,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,34.0,1.0,0.07684780484405346,-0.07684780484405346,B,fcc,139.0818578498 +27,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,12.0,1.0,0.029522222275182093,-0.029522222275182093,B,fcc,139.14772977040002 +28,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,36.0,1.0,0.04193366721148547,0.04193366721148547,B,fcc,139.2471883808 +29,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,56.0,1.0,0.009344473647979513,-0.009344473647979513,B,fcc,139.1758149409 +30,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,26.0,1.0,0.06111876512719845,-0.06111876512719845,B,fcc,139.1037509148 +31,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,22.0,1.0,0.24774695445045525,0.24774695445045525,B,fcc,139.5336574696 +32,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,58.0,1.0,0.032432039427999555,-0.032432039427999555,B,fcc,139.1436796302 +33,TetraBloechl,allKp_without_spin,VASP,Au,PBE,139.188821403637,0.00641911258668119,30.0,1.0,0.015489127033048947,0.015489127033048947,B,fcc,139.21038053700002 +0,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,20.0,1.0,0.011304495280270443,0.011304495280270443,E0,fcc,-3.2207181997000003 +1,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,48.0,1.0,0.0015001522883944195,-0.0015001522883944195,E0,fcc,-3.2203058447000004 +2,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,66.0,1.0,0.00015997049709353265,-0.00015997049709353265,E0,fcc,-3.2203490033 +3,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,16.0,1.0,0.010939876998073509,0.010939876998073509,E0,fcc,-3.2207064577 +4,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,68.0,1.0,0.0001953299620868808,-0.0001953299620868808,E0,fcc,-3.2203478646 +5,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,50.0,1.0,0.0011826251001497276,-0.0011826251001497276,E0,fcc,-3.2203160702 +6,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,28.0,1.0,0.003911976055730447,0.003911976055730447,E0,fcc,-3.2204801344 +7,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,64.0,1.0,0.0001993419431725813,-0.0001993419431725813,E0,fcc,-3.2203477354000003 +8,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,24.0,1.0,0.005582413449026014,0.005582413449026014,E0,fcc,-3.2205339283999996 +9,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,8.0,1.0,0.031592189383794066,0.031592189383794066,E0,fcc,-3.2213715353 +10,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,46.0,1.0,0.001607888886087849,-0.001607888886087849,E0,fcc,-3.2203023751999997 +11,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,60.0,1.0,0.0004038194535212633,-0.0004038194535212633,E0,fcc,-3.2203411505 +12,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,70.0,1.0,0.0002530689532133605,-0.0002530689532133605,E0,fcc,-3.2203460051999997 +13,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,32.0,1.0,0.001596923225721964,0.001596923225721964,E0,fcc,-3.2204055814999997 +14,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,62.0,1.0,0.0002767682099836632,-0.0002767682099836632,E0,fcc,-3.220345242 +15,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,54.0,1.0,0.0006158613492763001,-0.0006158613492763001,E0,fcc,-3.220334322 +16,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,42.0,1.0,0.0017571178146151244,-0.0017571178146151244,E0,fcc,-3.2202975695 +17,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,38.0,1.0,0.0010778167518125012,-0.0010778167518125012,E0,fcc,-3.2203194454000004 +18,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,44.0,1.0,0.0017520438385138426,-0.0017520438385138426,E0,fcc,-3.2202977329 +19,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,4.0,1.0,5.151119458811454,-5.151119458811454,E0,fcc,-3.0544698654 +20,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,6.0,1.0,0.6485144338756971,-0.6485144338756971,E0,fcc,-3.1994696933999998 +21,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,40.0,1.0,0.0014777976042515692,-0.0014777976042515692,E0,fcc,-3.2203065646 +22,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,18.0,1.0,0.01145786350506982,0.01145786350506982,E0,fcc,-3.2207231387 +23,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,14.0,1.0,0.014477208438049338,0.014477208438049338,E0,fcc,-3.2208203723000004 +24,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,52.0,1.0,0.0008850305022022967,-0.0008850305022022967,E0,fcc,-3.2203256538 +25,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,10.0,1.0,0.04573964267879023,0.04573964267879023,E0,fcc,-3.2218271333999997 +26,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,34.0,1.0,0.0002038217889817044,0.0002038217889817044,E0,fcc,-3.2203607187 +27,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,12.0,1.0,0.02131504643370478,0.02131504643370478,E0,fcc,-3.2210405749 +28,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,36.0,1.0,0.00044043964941107373,-0.00044043964941107373,E0,fcc,-3.2203399712 +29,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,56.0,1.0,0.00044222206206207627,-0.00044222206206207627,E0,fcc,-3.2203399137999997 +30,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,26.0,1.0,0.0042446910145423475,0.0042446910145423475,E0,fcc,-3.220490849 +31,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,22.0,1.0,0.009385846056362512,0.009385846056362512,E0,fcc,-3.2206564124 +32,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,58.0,1.0,0.0004277267619325929,-0.0004277267619325929,E0,fcc,-3.2203403806 +33,TetraBloechl,allKp_without_spin,VASP,Au,PBE,-3.2203541549165497,2.72693568337584e-06,30.0,1.0,0.0029245225499933475,0.0029245225499933475,E0,fcc,-3.2204483349 +0,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,20.0,1.0,0.07114506445275025,0.07114506445275025,dB,fcc,5.9639987124000005 +1,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,48.0,1.0,0.138472275077877,-0.138472275077877,dB,fcc,5.9515060249000005 +2,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,66.0,1.0,0.09146525063217556,-0.09146525063217556,dB,fcc,5.9543075301 +3,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,16.0,1.0,0.26164154072087004,0.26164154072087004,dB,fcc,5.9753518426 +4,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,68.0,1.0,0.05432771729435885,0.05432771729435885,dB,fcc,5.9629964390999985 +5,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,50.0,1.0,0.035243126493114195,-0.035243126493114195,dB,fcc,5.957658232999999 +6,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,28.0,1.0,0.526360220747231,0.526360220747231,dB,fcc,5.991128437 +7,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,64.0,1.0,0.04237125240866402,-0.04237125240866402,dB,fcc,5.9572334139 +8,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,24.0,1.0,2.0095219176564383,-2.0095219176564383,dB,fcc,5.8399959822000005 +9,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,8.0,1.0,2.316604505386094,2.316604505386094,dB,fcc,6.0978226754 +10,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,46.0,1.0,0.12809682470260902,-0.12809682470260902,dB,fcc,5.9521243767000005 +11,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,60.0,1.0,0.07446641961416844,-0.07446641961416844,dB,fcc,5.955320619400001 +12,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,70.0,1.0,0.057813600072667524,0.057813600072667524,dB,fcc,5.9632041893 +13,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,32.0,1.0,0.6026143398646561,-0.6026143398646561,dB,fcc,5.9238442781 +14,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,62.0,1.0,0.18870267249082967,0.18870267249082967,dB,fcc,5.9710048621 +15,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,54.0,1.0,0.0960260183638132,0.0960260183638132,dB,fcc,5.9654815572 +16,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,42.0,1.0,0.22843518589820586,0.22843518589820586,dB,fcc,5.973372824 +17,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,38.0,1.0,0.4065506683435298,-0.4065506683435298,dB,fcc,5.9355291997 +18,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,44.0,1.0,0.06795903274366133,0.06795903274366133,dB,fcc,5.9638088326 +19,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,4.0,1.0,14.06720522774406,14.06720522774406,dB,fcc,6.798130117 +20,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,6.0,1.0,4.189320440276602,4.189320440276602,dB,fcc,6.2094320251 +21,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,40.0,1.0,0.6364115566835097,0.6364115566835097,dB,fcc,5.9976872310000005 +22,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,18.0,1.0,1.004166265915886,-1.004166265915886,dB,fcc,5.8999127525 +23,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,14.0,1.0,0.3686567897979123,-0.3686567897979123,dB,fcc,5.9377875834000005 +24,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,52.0,1.0,0.2313098392256017,0.2313098392256017,dB,fcc,5.9735441464 +25,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,10.0,1.0,15.219911392030554,15.219911392030554,dB,fcc,6.8668286222 +26,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,34.0,1.0,0.7695199840794106,0.7695199840794106,dB,fcc,6.005620172 +27,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,12.0,1.0,2.6291429600730973,-2.6291429600730973,dB,fcc,5.8030680636000005 +28,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,36.0,1.0,0.31075012510554584,0.31075012510554584,dB,fcc,5.978278595700001 +29,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,56.0,1.0,0.09153036482712522,0.09153036482712522,dB,fcc,5.965213627100001 +30,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,26.0,1.0,0.03212695917133383,0.03212695917133383,dB,fcc,5.9616733275 +31,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,22.0,1.0,2.3694594478626185,2.3694594478626185,dB,fcc,6.1009727024 +32,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,58.0,1.0,0.33949123284339394,-0.33949123284339394,dB,fcc,5.939525780199999 +33,TetraBloechl,allKp_without_spin,VASP,Au,PBE,5.959758638275571,0.00320218175027734,30.0,1.0,0.1922534715078066,-0.1922534715078066,dB,fcc,5.9483007954 +0,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,20.0,1.0,0.0032326763175470874,-0.0032326763175470874,v0,fcc,17.950524625499998 +1,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,48.0,1.0,0.0012928891188120734,0.0012928891188120734,v0,fcc,17.9513370145 +2,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,66.0,1.0,2.954234300650187e-06,-2.954234300650187e-06,v0,fcc,17.9511043963 +3,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,16.0,1.0,0.0010617245182420443,0.0010617245182420443,v0,fcc,17.9512955179 +4,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,68.0,1.0,0.00013188668773296127,-0.00013188668773296127,v0,fcc,17.9510812515 +5,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,50.0,1.0,0.0008535055804408815,0.0008535055804408815,v0,fcc,17.9512581403 +6,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,28.0,1.0,0.0023264841880454115,-0.0023264841880454115,v0,fcc,17.950687297 +7,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,64.0,1.0,0.00035594902131089434,0.00035594902131089434,v0,fcc,17.9511688234 +8,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,24.0,1.0,0.007286940762974701,0.007286940762974701,v0,fcc,17.952413013 +9,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,8.0,1.0,0.08427223549491059,-0.08427223549491059,v0,fcc,17.9359771292 +10,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,46.0,1.0,0.0007378146517558856,0.0007378146517558856,v0,fcc,17.9512373725 +11,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,60.0,1.0,0.0009258376182429748,0.0009258376182429748,v0,fcc,17.9512711247 +12,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,70.0,1.0,0.0002977154772192112,-0.0002977154772192112,v0,fcc,17.9510514834 +13,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,32.0,1.0,0.0016927477107371706,-0.0016927477107371706,v0,fcc,17.9508010597 +14,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,62.0,1.0,0.00013856685926228628,0.00013856685926228628,v0,fcc,17.9511298009 +15,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,54.0,1.0,0.0003714266201209396,0.0003714266201209396,v0,fcc,17.951171601800002 +16,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,42.0,1.0,0.0020722357716591094,-0.0020722357716591094,v0,fcc,17.9507329374 +17,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,38.0,1.0,0.0019716831868830734,-0.0019716831868830734,v0,fcc,17.9507509877 +18,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,44.0,1.0,0.00035864097480658216,-0.00035864097480658216,v0,fcc,17.9510405466 +19,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,4.0,1.0,1.265480199747803,1.265480199747803,v0,fcc,18.1782726051 +20,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,6.0,1.0,0.003910109269422963,-0.003910109269422963,v0,fcc,17.9504030188 +21,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,40.0,1.0,0.0036880087348703256,-0.0036880087348703256,v0,fcc,17.9504428883 +22,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,18.0,1.0,0.003765594291064254,0.003765594291064254,v0,fcc,17.9517808924 +23,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,14.0,1.0,0.018926881081634782,0.018926881081634782,v0,fcc,17.9545025109 +24,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,52.0,1.0,0.0003613236208247376,0.0003613236208247376,v0,fcc,17.951169788199998 +25,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,10.0,1.0,0.13881835975873524,-0.13881835975873524,v0,fcc,17.9261854972 +26,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,34.0,1.0,0.003943725027466961,-0.003943725027466961,v0,fcc,17.9503969844 +27,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,12.0,1.0,0.03706237086517758,0.03706237086517758,v0,fcc,17.9577580317 +28,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,36.0,1.0,0.00196360290434127,-0.00196360290434127,v0,fcc,17.9507524382 +29,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,56.0,1.0,0.00024501323167200366,0.00024501323167200366,v0,fcc,17.9511489092 +30,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,26.0,1.0,0.003489685926645177,0.003489685926645177,v0,fcc,17.9517313638 +31,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,22.0,1.0,0.008314860972630254,-0.008314860972630254,v0,fcc,17.9496123172 +32,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,58.0,1.0,0.0014094992109698241,0.0014094992109698241,v0,fcc,17.9513579473 +33,TetraBloechl,allKp_without_spin,VASP,Au,PBE,17.9511049266177,4.03762788331019e-05,30.0,1.0,0.0008110799769394286,-0.0008110799769394286,v0,fcc,17.9509593288 +0,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,62.0,1.0,0.06487368354914905,0.06487368354914905,B,fcc,195.86159265380002 +1,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,56.0,1.0,0.04639117938378719,-0.04639117938378719,B,fcc,195.6438088056 +2,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,4.0,1.0,4.418226021383863,4.418226021383863,B,fcc,204.3826099787 +3,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,12.0,1.0,0.7075153892095458,0.7075153892095458,B,fcc,197.1194649055 +4,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,70.0,1.0,0.006638943560160714,0.006638943560160714,B,fcc,195.74760711119998 +5,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,44.0,1.0,0.010319058958075328,-0.010319058958075328,B,fcc,195.7144144307 +6,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,48.0,1.0,0.05301100693042469,0.05301100693042469,B,fcc,195.8383732897 +7,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,38.0,1.0,0.08443524751086423,0.08443524751086423,B,fcc,195.8998814052 +8,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,20.0,1.0,0.06520289047482397,0.06520289047482397,B,fcc,195.86223702569998 +9,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,22.0,1.0,0.1141702908361857,0.1141702908361857,B,fcc,195.95808317700002 +10,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,52.0,1.0,0.014617133272490082,-0.014617133272490082,B,fcc,195.7060016116 +11,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,8.0,1.0,0.5849659984513739,0.5849659984513739,B,fcc,196.8795933305 +12,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,24.0,1.0,0.1339890573916655,0.1339890573916655,B,fcc,195.9968753629 +13,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,40.0,1.0,0.1231510290890524,-0.1231510290890524,B,fcc,195.4935632113 +14,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,26.0,1.0,0.04784579932303752,-0.04784579932303752,B,fcc,195.6409616109 +15,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,50.0,1.0,0.03632229669193957,0.03632229669193957,B,fcc,195.80570770740002 +16,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,28.0,1.0,0.2949763742719446,-0.2949763742719446,B,fcc,195.1572415379 +17,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,64.0,1.0,0.006113926049257261,-0.006113926049257261,B,fcc,195.72264533130001 +18,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,54.0,1.0,0.06780966029822093,-0.06780966029822093,B,fcc,195.601885425 +19,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,16.0,1.0,0.29739370544397353,-0.29739370544397353,B,fcc,195.1525099841 +20,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,60.0,1.0,0.012759695354156846,0.012759695354156846,B,fcc,195.75958754099997 +21,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,32.0,1.0,0.0844859473839153,0.0844859473839153,B,fcc,195.8999806424 +22,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,58.0,1.0,0.006998961541327069,0.006998961541327069,B,fcc,195.748311791 +23,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,42.0,1.0,0.05132588371714146,-0.05132588371714146,B,fcc,195.6341498812 +24,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,36.0,1.0,0.09426198212059707,0.09426198212059707,B,fcc,195.91911572610002 +25,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,10.0,1.0,0.30303494168450396,0.30303494168450396,B,fcc,196.32775666930002 +26,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,14.0,1.0,1.5247854156955791,-1.5247854156955791,B,fcc,192.75007957740002 +27,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,30.0,1.0,0.06194989882869836,-0.06194989882869836,B,fcc,195.61335500639998 +28,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,6.0,1.0,1.9797775299500675,1.9797775299500675,B,fcc,199.6097222754 +29,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,68.0,1.0,0.011234632079262214,-0.011234632079262214,B,fcc,195.7126223372 +30,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,46.0,1.0,0.0376702446443392,0.0376702446443392,B,fcc,195.8083461081 +31,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,66.0,1.0,0.0068043612172918,-0.0068043612172918,B,fcc,195.72129391069998 +32,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,18.0,1.0,0.03857034237787597,-0.03857034237787597,B,fcc,195.65911689060002 +33,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,195.734612400755,0.0147595465727924,34.0,1.0,0.07481326273822804,0.07481326273822804,B,fcc,195.88104785060003 +0,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,62.0,1.0,0.00017417824182539173,0.00017417824182539173,E0,fcc,-5.4672049251 +1,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,56.0,1.0,0.00011044666831609431,-0.00011044666831609431,E0,fcc,-5.4671893640999984 +2,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,4.0,1.0,1.2738656173475849,1.2738656173475849,E0,fcc,-5.5368401249 +3,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,12.0,1.0,0.0639691140958875,0.0639691140958875,E0,fcc,-5.4706927189 +4,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,70.0,1.0,1.1630548799327894e-05,1.1630548799327894e-05,E0,fcc,-5.4671960383 +5,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,38.0,1.0,0.00010943938141853874,0.00010943938141853874,E0,fcc,-5.4672013857 +6,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,44.0,1.0,0.00035969146378350903,-0.00035969146378350903,E0,fcc,-5.4671757374 +7,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,48.0,1.0,0.0003946514298613333,0.0003946514298613333,E0,fcc,-5.4672169788 +8,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,20.0,1.0,0.007131370586389391,0.007131370586389391,E0,fcc,-5.4675852884000005 +9,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,22.0,1.0,0.0014847783771350606,-0.0014847783771350606,E0,fcc,-5.4671142267 +10,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,52.0,1.0,6.135751376151635e-05,-6.135751376151635e-05,E0,fcc,-5.467192047899999 +11,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,8.0,1.0,0.16803819067960515,-0.16803819067960515,E0,fcc,-5.4580084262 +12,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,24.0,1.0,0.0017508458685524587,0.0017508458685524587,E0,fcc,-5.4672911246 +13,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,40.0,1.0,1.1617202669435365e-05,-1.1617202669435365e-05,E0,fcc,-5.4671947673000005 +14,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,50.0,1.0,3.694646015811443e-05,-3.694646015811443e-05,E0,fcc,-5.4671933825 +15,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,26.0,1.0,0.001717333256237517,0.001717333256237517,E0,fcc,-5.4672892924 +16,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,28.0,1.0,0.0015642889795226677,-0.0015642889795226677,E0,fcc,-5.4671098797000015 +17,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,64.0,1.0,8.016606043373876e-05,-8.016606043373876e-05,E0,fcc,-5.4671910196 +18,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,16.0,1.0,0.015055588369933669,-0.015055588369933669,E0,fcc,-5.466372284 +19,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,54.0,1.0,9.214349329903948e-05,9.214349329903948e-05,E0,fcc,-5.4672004401 +20,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,60.0,1.0,7.272768826989359e-05,7.272768826989359e-05,E0,fcc,-5.4671993786 +21,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,32.0,1.0,0.0007601313245382323,0.0007601313245382323,E0,fcc,-5.467236960299998 +22,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,58.0,1.0,9.62821846110355e-05,-9.62821846110355e-05,E0,fcc,-5.4671901385 +23,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,42.0,1.0,8.964989925971836e-05,-8.964989925971836e-05,E0,fcc,-5.4671905011 +24,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,10.0,1.0,0.02969878969583752,0.02969878969583752,E0,fcc,-5.4688190933000005 +25,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,36.0,1.0,0.0001651059485621568,0.0001651059485621568,E0,fcc,-5.4672044291 +26,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,14.0,1.0,0.013784748480627622,-0.013784748480627622,E0,fcc,-5.466441763300001 +27,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,46.0,1.0,0.0003078884801084991,0.0003078884801084991,E0,fcc,-5.4672122353 +28,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,30.0,1.0,0.0017062520781428352,-0.0017062520781428352,E0,fcc,-5.467102118300001 +29,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,6.0,1.0,0.3979695284923917,0.3979695284923917,E0,fcc,-5.4889531742 +30,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,68.0,1.0,6.66276685063447e-05,6.66276685063447e-05,E0,fcc,-5.4671990451 +31,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,66.0,1.0,3.470429657615085e-06,-3.470429657615085e-06,E0,fcc,-5.4671952127 +32,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,18.0,1.0,0.00809772712042222,0.00809772712042222,E0,fcc,-5.467638121 +33,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,-5.467195402435171,1.83813042265116e-06,34.0,1.0,0.001243132169724549,0.001243132169724549,E0,fcc,-5.4672633669 +0,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,62.0,1.0,0.1953341799678011,-0.1953341799678011,dB,fcc,4.8981881311 +1,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,56.0,1.0,0.370919426624682,0.370919426624682,dB,fcc,4.9259785823 +2,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,4.0,1.0,2.15425598308018,-2.15425598308018,dB,fcc,4.8020486626 +3,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,12.0,1.0,6.522278556012871,6.522278556012871,dB,fcc,5.2278734289 +4,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,70.0,1.0,0.23506668851671456,0.23506668851671456,dB,fcc,4.919311236 +5,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,44.0,1.0,0.3793892958986919,-0.3793892958986919,dB,fcc,4.8891551207 +6,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,48.0,1.0,0.20107499159120992,-0.20107499159120992,dB,fcc,4.897906385 +7,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,38.0,1.0,0.8376026106650477,-0.8376026106650477,dB,fcc,4.866667043600001 +8,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,20.0,1.0,0.8079075942615541,-0.8079075942615541,dB,fcc,4.8681244081 +9,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,22.0,1.0,0.24036058477309916,-0.24036058477309916,dB,fcc,4.895978336600001 +10,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,52.0,1.0,0.918834933861382,-0.918834933861382,dB,fcc,4.8626803442 +11,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,8.0,1.0,5.764833619599951,-5.764833619599951,dB,fcc,4.6248496471 +12,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,24.0,1.0,0.5331870692711251,0.5331870692711251,dB,fcc,4.9339423126 +13,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,40.0,1.0,0.8628436756609866,-0.8628436756609866,dB,fcc,4.865428269 +14,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,26.0,1.0,4.434221379002867,-4.434221379002867,dB,fcc,4.690153097900001 +15,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,50.0,1.0,0.4057893118156085,-0.4057893118156085,dB,fcc,4.8878594674 +16,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,28.0,1.0,1.9085659289090948,1.9085659289090948,dB,fcc,5.0014428082 +17,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,64.0,1.0,0.7579518474396421,-0.7579518474396421,dB,fcc,4.8705761236 +18,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,54.0,1.0,0.3319194924552493,-0.3319194924552493,dB,fcc,4.891484831700001 +19,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,16.0,1.0,0.7128884217824497,-0.7128884217824497,dB,fcc,4.872787735 +20,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,60.0,1.0,0.19482694802907694,0.19482694802907694,dB,fcc,4.9173363602 +21,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,32.0,1.0,0.24767342453780045,0.24767342453780045,dB,fcc,4.9199299462 +22,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,42.0,1.0,0.7267240304200935,0.7267240304200935,dB,fcc,4.9434406706 +23,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,58.0,1.0,0.011006734909424784,-0.011006734909424784,dB,fcc,4.9072345068 +24,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,36.0,1.0,0.5870802156850393,-0.5870802156850393,dB,fcc,4.8789621183000005 +25,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,10.0,1.0,0.7502441076916093,0.7502441076916093,dB,fcc,4.944594983 +26,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,14.0,1.0,9.703544954345967,9.703544954345967,dB,fcc,5.3840028161 +27,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,30.0,1.0,0.7377220760479608,0.7377220760479608,dB,fcc,4.9439804299 +28,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,6.0,1.0,0.13461553482455127,-0.13461553482455127,dB,fcc,4.9011680654 +29,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,68.0,1.0,0.14134350667911075,-0.14134350667911075,dB,fcc,4.9008378717 +30,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,66.0,1.0,0.7204845080609386,-0.7204845080609386,dB,fcc,4.8724149362 +31,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,46.0,1.0,0.2455509758557801,-0.2455509758557801,dB,fcc,4.8957236039000005 +32,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,18.0,1.0,0.4558260240495268,-0.4558260240495268,dB,fcc,4.8854037783 +33,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,4.907774692550361,0.0080599446375381,34.0,1.0,0.009100347461279835,0.009100347461279835,dB,fcc,4.9082213171 +0,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,62.0,1.0,0.001466839306081167,0.001466839306081167,v0,fcc,10.8814954975 +1,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,56.0,1.0,0.0012970979820992473,-0.0012970979820992473,v0,fcc,10.8811947442 +2,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,4.0,1.0,1.1943909309696488,-1.1943909309696488,v0,fcc,10.7513701968 +3,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,12.0,1.0,0.040589361068872384,0.040589361068872384,v0,fcc,10.8857525505 +4,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,70.0,1.0,0.0004393705763823061,-0.0004393705763823061,v0,fcc,10.8812880764 +5,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,44.0,1.0,0.00029147237557116323,-0.00029147237557116323,v0,fcc,10.8813041697 +6,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,48.0,1.0,0.0013546664981898544,0.0013546664981898544,v0,fcc,10.8814832916 +7,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,38.0,1.0,0.006302964259156985,0.006302964259156985,v0,fcc,10.8820217325 +8,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,20.0,1.0,0.014634054172332116,-0.014634054172332116,v0,fcc,10.8797435052 +9,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,22.0,1.0,0.002160164805753552,-0.002160164805753552,v0,fcc,10.881100831 +10,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,52.0,1.0,0.0033522769228738754,0.0033522769228738754,v0,fcc,10.8817006583 +11,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,8.0,1.0,0.059389915720187265,0.059389915720187265,v0,fcc,10.887798302 +12,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,24.0,1.0,0.008409982206280149,0.008409982206280149,v0,fcc,10.8822510042 +13,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,40.0,1.0,0.003837497676600122,0.003837497676600122,v0,fcc,10.8817534568 +14,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,26.0,1.0,0.01889534826772031,0.01889534826772031,v0,fcc,10.8833919521 +15,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,50.0,1.0,0.0025390854091848344,0.0025390854091848344,v0,fcc,10.8816121722 +16,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,28.0,1.0,0.0017790277795957964,-0.0017790277795957964,v0,fcc,10.8811423038 +17,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,64.0,1.0,0.002234801998141124,0.002234801998141124,v0,fcc,10.8815790621 +18,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,54.0,1.0,0.0011098307511869883,0.0011098307511869883,v0,fcc,10.8814566502 +19,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,16.0,1.0,0.003729731279878815,-0.003729731279878815,v0,fcc,10.8809300412 +20,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,60.0,1.0,8.050471278008337e-05,-8.050471278008337e-05,v0,fcc,10.881327125799999 +21,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,32.0,1.0,0.002624555396484993,-0.002624555396484993,v0,fcc,10.8810502991 +22,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,58.0,1.0,7.683696458044816e-05,-7.683696458044816e-05,v0,fcc,10.8813275249 +23,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,42.0,1.0,0.0023076954046436,-0.0023076954046436,v0,fcc,10.8810847777 +24,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,10.0,1.0,0.07566741619064345,0.07566741619064345,v0,fcc,10.889569511500001 +25,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,36.0,1.0,0.003785175975828588,0.003785175975828588,v0,fcc,10.881747763499998 +26,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,14.0,1.0,0.01708711900189436,0.01708711900189436,v0,fcc,10.8831951926 +27,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,30.0,1.0,0.005637694623514725,-0.005637694623514725,v0,fcc,10.8807224293 +28,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,6.0,1.0,0.4158936371710245,-0.4158936371710245,v0,fcc,10.8360811022 +29,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,68.0,1.0,0.0003516058340817975,0.0003516058340817975,v0,fcc,10.8813741452 +30,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,46.0,1.0,0.0008150792580202715,0.0008150792580202715,v0,fcc,10.8814245773 +31,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,66.0,1.0,0.002035749232679961,0.002035749232679961,v0,fcc,10.8815574025 +32,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,18.0,1.0,0.01850809872370771,-0.01850809872370771,v0,fcc,10.8793219574 +33,TetraBloechl,allKp_without_spin,VASP,Ni,PBE,10.8813358857882,4.9311593653839895e-05,34.0,1.0,0.0030593237052438968,-0.0030593237052438968,v0,fcc,10.881002990499999 +0,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,188.632729870587,0.0199642284234006,62.0,1.0,0.007360699981674524,0.007360699981674524,B,bcc,188.64661455990003 +1,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,188.632729870587,0.0199642284234006,38.0,1.0,0.0012886165696949575,0.0012886165696949575,B,bcc,188.6351606232 +2,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,188.632729870587,0.0199642284234006,4.0,1.0,65.45115134595957,65.45115134595957,B,bcc,312.0950233862 +3,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,188.632729870587,0.0199642284234006,46.0,1.0,0.017475163991774158,-0.017475163991774158,B,bcc,188.59976599169997 +4,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,188.632729870587,0.0199642284234006,24.0,1.0,0.13193492887357064,-0.13193492887357064,B,bcc,188.38385741259998 +5,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,188.632729870587,0.0199642284234006,40.0,1.0,0.002763316321913904,0.002763316321913904,B,bcc,188.6379423896 +6,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,188.632729870587,0.0199642284234006,30.0,1.0,0.17883671685418698,0.17883671685418698,B,bcc,188.9700744516 +7,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,188.632729870587,0.0199642284234006,12.0,1.0,0.7808185776654317,-0.7808185776654317,B,bcc,187.15985047220002 +8,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,188.632729870587,0.0199642284234006,32.0,1.0,0.036123701509141265,-0.036123701509141265,B,bcc,188.56458874630002 +9,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,188.632729870587,0.0199642284234006,26.0,1.0,0.0823437435770552,-0.0823437435770552,B,bcc,188.47740261919998 +10,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,188.632729870587,0.0199642284234006,56.0,1.0,0.03506575387653809,-0.03506575387653809,B,bcc,188.5665843818 +11,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,188.632729870587,0.0199642284234006,10.0,1.0,4.279350902386351,4.279350902386351,B,bcc,196.7049862985 +12,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,188.632729870587,0.0199642284234006,58.0,1.0,0.011540964975653876,-0.011540964975653876,B,bcc,188.61095983330003 +13,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,188.632729870587,0.0199642284234006,36.0,1.0,0.16235291489293302,-0.16235291489293302,B,bcc,188.3264791352 +14,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,188.632729870587,0.0199642284234006,14.0,1.0,0.014381575459147743,-0.014381575459147743,B,bcc,188.60560151220002 +15,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,188.632729870587,0.0199642284234006,34.0,1.0,0.054839487073075725,0.054839487073075725,B,bcc,188.73617509209998 +16,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,188.632729870587,0.0199642284234006,6.0,1.0,2.7052480493782496,2.7052480493782496,B,bcc,193.7357131159 +17,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,188.632729870587,0.0199642284234006,22.0,1.0,0.14148366622064024,0.14148366622064024,B,bcc,188.8996143725 +18,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,188.632729870587,0.0199642284234006,18.0,1.0,0.005147258905518304,-0.005147258905518304,B,bcc,188.62302045560003 +19,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,188.632729870587,0.0199642284234006,20.0,1.0,0.8187681811881781,-0.8187681811881781,B,bcc,187.0882650991 +20,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,188.632729870587,0.0199642284234006,44.0,1.0,0.018322661030624708,-0.018322661030624708,B,bcc,188.5981673349 +21,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,188.632729870587,0.0199642284234006,42.0,1.0,0.05749271119989492,0.05749271119989492,B,bcc,188.7411799412 +22,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,188.632729870587,0.0199642284234006,16.0,1.0,1.1676372749300084,-1.1676372749300084,B,bcc,186.4301838039 +23,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,188.632729870587,0.0199642284234006,8.0,1.0,15.902264233501045,-15.902264233501045,B,bcc,158.6358547357 +24,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,188.632729870587,0.0199642284234006,60.0,1.0,0.008781725538478207,0.008781725538478207,B,bcc,188.6492950792 +25,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,188.632729870587,0.0199642284234006,50.0,1.0,0.023197834354104985,0.023197834354104985,B,bcc,188.67648857880002 +26,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,188.632729870587,0.0199642284234006,52.0,1.0,0.02113921822599141,0.02113921822599141,B,bcc,188.672605355 +27,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,188.632729870587,0.0199642284234006,28.0,1.0,0.25751369516853084,-0.25751369516853084,B,bcc,188.1469747576 +28,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,188.632729870587,0.0199642284234006,54.0,1.0,0.010325781003326606,-0.010325781003326606,B,bcc,188.61325206799998 +29,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,188.632729870587,0.0199642284234006,48.0,1.0,0.03830391599410553,-0.03830391599410553,B,bcc,188.5604761482 +0,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.23713055926855,1.34006206838018e-06,62.0,1.0,6.4249491490653295e-06,6.4249491490653295e-06,E0,bcc,-8.2371310885 +1,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.23713055926855,1.34006206838018e-06,38.0,1.0,4.801710282899922e-05,4.801710282899922e-05,E0,bcc,-8.237134514500001 +2,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.23713055926855,1.34006206838018e-06,4.0,1.0,0.24659813053096286,-0.24659813053096286,E0,bcc,-8.2168179493 +3,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.23713055926855,1.34006206838018e-06,46.0,1.0,5.315040860369403e-05,-5.315040860369403e-05,E0,bcc,-8.2371261812 +4,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.23713055926855,1.34006206838018e-06,24.0,1.0,0.0006005534110934684,-0.0006005534110934684,E0,bcc,-8.2370810909 +5,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.23713055926855,1.34006206838018e-06,40.0,1.0,3.4197206535729584e-05,-3.4197206535729584e-05,E0,bcc,-8.2371277424 +6,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.23713055926855,1.34006206838018e-06,32.0,1.0,0.00013615504172970007,-0.00013615504172970007,E0,bcc,-8.237119344 +7,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.23713055926855,1.34006206838018e-06,30.0,1.0,3.6080907398565466e-05,3.6080907398565466e-05,E0,bcc,-8.2371335313 +8,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.23713055926855,1.34006206838018e-06,12.0,1.0,0.0038182600881195147,-0.0038182600881195147,E0,bcc,-8.2368160442 +9,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.23713055926855,1.34006206838018e-06,26.0,1.0,0.0012050224023530582,-0.0012050224023530582,E0,bcc,-8.2370313 +10,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.23713055926855,1.34006206838018e-06,56.0,1.0,7.166413725088386e-05,-7.166413725088386e-05,E0,bcc,-8.2371246562 +11,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.23713055926855,1.34006206838018e-06,10.0,1.0,0.0031180752763484225,0.0031180752763484225,E0,bcc,-8.2373873992 +12,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.23713055926855,1.34006206838018e-06,36.0,1.0,0.00019344440925518397,-0.00019344440925518397,E0,bcc,-8.237114625 +13,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.23713055926855,1.34006206838018e-06,58.0,1.0,5.240985946125687e-05,-5.240985946125687e-05,E0,bcc,-8.2371262422 +14,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.23713055926855,1.34006206838018e-06,14.0,1.0,0.007123284343121168,0.007123284343121168,E0,bcc,-8.237717313500001 +15,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.23713055926855,1.34006206838018e-06,34.0,1.0,0.00012884424343950353,-0.00012884424343950353,E0,bcc,-8.2371199462 +16,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.23713055926855,1.34006206838018e-06,6.0,1.0,0.22528359478979615,0.22528359478979615,E0,bcc,-8.2556874631 +17,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.23713055926855,1.34006206838018e-06,22.0,1.0,0.0005087527889571073,0.0005087527889571073,E0,bcc,-8.2371724659 +18,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.23713055926855,1.34006206838018e-06,18.0,1.0,0.0025937377951369307,-0.0025937377951369307,E0,bcc,-8.2369169097 +19,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.23713055926855,1.34006206838018e-06,42.0,1.0,2.966043249732956e-05,-2.966043249732956e-05,E0,bcc,-8.237128116100001 +20,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.23713055926855,1.34006206838018e-06,20.0,1.0,0.0023431444622730173,-0.0023431444622730173,E0,bcc,-8.2369375514 +21,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.23713055926855,1.34006206838018e-06,44.0,1.0,6.802330628690954e-05,-6.802330628690954e-05,E0,bcc,-8.2371249561 +22,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.23713055926855,1.34006206838018e-06,16.0,1.0,0.0022143180472689377,-0.0022143180472689377,E0,bcc,-8.236948163 +23,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.23713055926855,1.34006206838018e-06,8.0,1.0,0.06389776914035031,-0.06389776914035031,E0,bcc,-8.2318672166 +24,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.23713055926855,1.34006206838018e-06,60.0,1.0,4.0046536579620065e-06,-4.0046536579620065e-06,E0,bcc,-8.2371302294 +25,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.23713055926855,1.34006206838018e-06,50.0,1.0,7.357985291772338e-05,-7.357985291772338e-05,E0,bcc,-8.2371244984 +26,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.23713055926855,1.34006206838018e-06,52.0,1.0,3.4522562559265345e-05,-3.4522562559265345e-05,E0,bcc,-8.2371277156 +27,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.23713055926855,1.34006206838018e-06,28.0,1.0,0.0009748572997880805,-0.0009748572997880805,E0,bcc,-8.237050259 +28,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.23713055926855,1.34006206838018e-06,54.0,1.0,3.607164568938464e-05,-3.607164568938464e-05,E0,bcc,-8.237127588 +29,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,-8.23713055926855,1.34006206838018e-06,48.0,1.0,0.0001261139237095136,-0.0001261139237095136,E0,bcc,-8.2371201711 +0,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,5.373663724163588,0.00893690372979657,62.0,1.0,0.17059814372763546,-0.17059814372763546,dB,bcc,5.3644963536 +1,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,5.373663724163588,0.00893690372979657,38.0,1.0,1.7714276855168969,1.7714276855168969,dB,bcc,5.4688542911 +2,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,5.373663724163588,0.00893690372979657,4.0,1.0,556.7312415556885,-556.7312415556885,dB,bcc,-24.5432010444 +3,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,5.373663724163588,0.00893690372979657,46.0,1.0,0.8816550452044819,0.8816550452044819,dB,bcc,5.4210409015 +4,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,5.373663724163588,0.00893690372979657,24.0,1.0,1.7431894168441238,1.7431894168441238,dB,bcc,5.4673368615 +5,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,5.373663724163588,0.00893690372979657,40.0,1.0,0.5235520918419566,0.5235520918419566,dB,bcc,5.401797652999999 +6,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,5.373663724163588,0.00893690372979657,30.0,1.0,0.33973598648341125,-0.33973598648341125,dB,bcc,5.3554074547 +7,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,5.373663724163588,0.00893690372979657,12.0,1.0,27.546137310517825,-27.546137310517825,dB,bcc,3.8934269361 +8,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,5.373663724163588,0.00893690372979657,32.0,1.0,0.2605470714631989,-0.2605470714631989,dB,bcc,5.3596628007 +9,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,5.373663724163588,0.00893690372979657,26.0,1.0,2.1417866817020204,-2.1417866817020204,dB,bcc,5.2585713102 +10,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,5.373663724163588,0.00893690372979657,56.0,1.0,0.6486347848615597,0.6486347848615597,dB,bcc,5.4085191763000005 +11,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,5.373663724163588,0.00893690372979657,10.0,1.0,1.7923940445041575,-1.7923940445041575,dB,bcc,5.2773464956 +12,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,5.373663724163588,0.00893690372979657,58.0,1.0,0.1273744560091001,0.1273744560091001,dB,bcc,5.3805083991 +13,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,5.373663724163588,0.00893690372979657,36.0,1.0,0.2050502604776134,-0.2050502604776134,dB,bcc,5.3626450127 +14,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,5.373663724163588,0.00893690372979657,14.0,1.0,1.1144087690918836,-1.1144087690918836,dB,bcc,5.3137791444 +15,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,5.373663724163588,0.00893690372979657,34.0,1.0,0.7273865647347002,-0.7273865647347002,dB,bcc,5.3345764162 +16,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,5.373663724163588,0.00893690372979657,6.0,1.0,4.0400495808356505,-4.0400495808356505,dB,bcc,5.1565650454 +17,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,5.373663724163588,0.00893690372979657,22.0,1.0,2.146229386200377,-2.146229386200377,dB,bcc,5.2583325742 +18,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,5.373663724163588,0.00893690372979657,18.0,1.0,1.4104162588883489,-1.4104162588883489,dB,bcc,5.2978726973 +19,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,5.373663724163588,0.00893690372979657,20.0,1.0,4.539151816790589,-4.539151816790589,dB,bcc,5.1297449696 +20,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,5.373663724163588,0.00893690372979657,44.0,1.0,0.0351923982125623,0.0351923982125623,dB,bcc,5.3755548453 +21,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,5.373663724163588,0.00893690372979657,42.0,1.0,0.6944673276777719,-0.6944673276777719,dB,bcc,5.3363453853 +22,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,5.373663724163588,0.00893690372979657,16.0,1.0,3.0360386402664687,-3.0360386402664687,dB,bcc,5.2105172171 +23,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,5.373663724163588,0.00893690372979657,8.0,1.0,65.23865111245404,-65.23865111245404,dB,bcc,1.8679579952 +24,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,5.373663724163588,0.00893690372979657,60.0,1.0,0.19177439439033805,-0.19177439439033805,dB,bcc,5.3633584131 +25,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,5.373663724163588,0.00893690372979657,50.0,1.0,0.2785176265550188,-0.2785176265550188,dB,bcc,5.3586971235 +26,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,5.373663724163588,0.00893690372979657,52.0,1.0,0.11515426311034192,-0.11515426311034192,dB,bcc,5.3674757213 +27,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,5.373663724163588,0.00893690372979657,28.0,1.0,3.2599157340028424,3.2599157340028424,dB,bcc,5.5488406334 +28,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,5.373663724163588,0.00893690372979657,54.0,1.0,0.08857279517112475,-0.08857279517112475,dB,bcc,5.36890412 +29,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,5.373663724163588,0.00893690372979657,48.0,1.0,1.0482621062258597,1.0482621062258597,dB,bcc,5.4299938047000005 +0,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,11.355604240748,3.3873538399912394e-05,62.0,1.0,0.0008198987039776749,0.0008198987039776749,v0,bcc,11.3556973452 +1,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,11.355604240748,3.3873538399912394e-05,38.0,1.0,0.004008685388730251,-0.004008685388730251,v0,bcc,11.3551490303 +2,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,11.355604240748,3.3873538399912394e-05,4.0,1.0,1.1489179966649283,1.1489179966649283,v0,bcc,11.4860708215 +3,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,11.355604240748,3.3873538399912394e-05,46.0,1.0,0.0013453740088319672,-0.0013453740088319672,v0,bcc,11.3554514654 +4,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,11.355604240748,3.3873538399912394e-05,24.0,1.0,0.00978803090028812,0.00978803090028812,v0,bcc,11.3567157308 +5,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,11.355604240748,3.3873538399912394e-05,40.0,1.0,0.0006249270976267185,-0.0006249270976267185,v0,bcc,11.355533276500001 +6,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,11.355604240748,3.3873538399912394e-05,30.0,1.0,0.002362549295585865,-0.002362549295585865,v0,bcc,11.355335959000001 +7,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,11.355604240748,3.3873538399912394e-05,32.0,1.0,0.003801319091845921,0.003801319091845921,v0,bcc,11.356035903499999 +8,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,11.355604240748,3.3873538399912394e-05,12.0,1.0,0.10712034687110196,0.10712034687110196,v0,bcc,11.3677684034 +9,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,11.355604240748,3.3873538399912394e-05,26.0,1.0,0.012191190557988748,0.012191190557988748,v0,bcc,11.356988624100001 +10,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,11.355604240748,3.3873538399912394e-05,56.0,1.0,0.000360106315216858,-0.000360106315216858,v0,bcc,11.355563348499999 +11,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,11.355604240748,3.3873538399912394e-05,10.0,1.0,0.036970920780558345,-0.036970920780558345,v0,bcc,11.3514059693 +12,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,11.355604240748,3.3873538399912394e-05,58.0,1.0,0.00014626564688185976,-0.00014626564688185976,v0,bcc,11.3555876314 +13,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,11.355604240748,3.3873538399912394e-05,36.0,1.0,0.0011069102914650648,0.0011069102914650648,v0,bcc,11.3557299371 +14,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,11.355604240748,3.3873538399912394e-05,14.0,1.0,0.024057890659807683,0.024057890659807683,v0,bcc,11.3583361596 +15,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,11.355604240748,3.3873538399912394e-05,34.0,1.0,0.004432003276352446,0.004432003276352446,v0,bcc,11.3561075215 +16,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,11.355604240748,3.3873538399912394e-05,6.0,1.0,0.5718969407102424,0.5718969407102424,v0,bcc,11.420546594000001 +17,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,11.355604240748,3.3873538399912394e-05,22.0,1.0,0.0043950972701944585,0.0043950972701944585,v0,bcc,11.3561033306 +18,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,11.355604240748,3.3873538399912394e-05,18.0,1.0,0.028967067557675683,0.028967067557675683,v0,bcc,11.3588936263 +19,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,11.355604240748,3.3873538399912394e-05,20.0,1.0,0.0008042183406774072,0.0008042183406774072,v0,bcc,11.3556955646 +20,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,11.355604240748,3.3873538399912394e-05,42.0,1.0,0.0014175683529310985,0.0014175683529310985,v0,bcc,11.355765214200002 +21,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,11.355604240748,3.3873538399912394e-05,44.0,1.0,0.0001572628952376269,0.0001572628952376269,v0,bcc,11.355622098900001 +22,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,11.355604240748,3.3873538399912394e-05,16.0,1.0,0.07327987023480867,0.07327987023480867,v0,bcc,11.3639256128 +23,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,11.355604240748,3.3873538399912394e-05,8.0,1.0,0.437561993167243,0.437561993167243,v0,bcc,11.405292049000002 +24,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,11.355604240748,3.3873538399912394e-05,60.0,1.0,0.00025208303664877457,0.00025208303664877457,v0,bcc,11.3556328663 +25,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,11.355604240748,3.3873538399912394e-05,50.0,1.0,0.0004696830821793089,0.0004696830821793089,v0,bcc,11.355657576099999 +26,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,11.355604240748,3.3873538399912394e-05,52.0,1.0,0.00028260981378504214,0.00028260981378504214,v0,bcc,11.3556363328 +27,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,11.355604240748,3.3873538399912394e-05,28.0,1.0,0.00853247020113122,-0.00853247020113122,v0,bcc,11.3546353272 +28,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,11.355604240748,3.3873538399912394e-05,54.0,1.0,0.0009330366729343958,0.0009330366729343958,v0,bcc,11.3557101927 +29,TetraBloechl,allKp_without_spin,VASP,Fe,PBE,11.355604240748,3.3873538399912394e-05,48.0,1.0,0.0015632241511426585,-0.0015632241511426585,v0,bcc,11.355426727200001 +0,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,168.246007021529,0.00905599698654783,36.0,1.0,0.049642785292570664,-0.049642785292570664,B,fcc,168.1624850175 +1,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,168.246007021529,0.00905599698654783,34.0,1.0,0.00628490715244485,-0.00628490715244485,B,fcc,168.2354329162 +2,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,168.246007021529,0.00905599698654783,40.0,1.0,0.04612530623746991,0.04612530623746991,B,fcc,168.3236110075 +3,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,168.246007021529,0.00905599698654783,48.0,1.0,0.01338665557043904,0.01338665557043904,B,fcc,168.268529535 +4,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,168.246007021529,0.00905599698654783,60.0,1.0,0.003051048617360973,0.003051048617360973,B,fcc,168.251140289 +5,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,168.246007021529,0.00905599698654783,64.0,1.0,0.019911884877431056,-0.019911884877431056,B,fcc,168.2125060703 +6,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,168.246007021529,0.00905599698654783,24.0,1.0,0.03534542559538216,-0.03534542559538216,B,fcc,168.18653975430001 +7,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,168.246007021529,0.00905599698654783,54.0,1.0,0.03192674731480373,-0.03192674731480373,B,fcc,168.192291544 +8,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,168.246007021529,0.00905599698654783,42.0,1.0,0.01840210723399192,-0.01840210723399192,B,fcc,168.2150462109 +9,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,168.246007021529,0.00905599698654783,70.0,1.0,0.006316373515854115,-0.006316373515854115,B,fcc,168.23537997530002 +10,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,168.246007021529,0.00905599698654783,68.0,1.0,0.006249289155279968,0.006249289155279968,B,fcc,168.256521201 +11,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,168.246007021529,0.00905599698654783,58.0,1.0,0.008821161128119117,0.008821161128119117,B,fcc,168.2608482729 +12,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,168.246007021529,0.00905599698654783,46.0,1.0,0.012839452271940771,0.012839452271940771,B,fcc,168.26760888729999 +13,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,168.246007021529,0.00905599698654783,14.0,1.0,0.31842655205508885,-0.31842655205508885,B,fcc,167.7102670624 +14,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,168.246007021529,0.00905599698654783,20.0,1.0,0.10748846809056382,0.10748846809056382,B,fcc,168.4268520771 +15,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,168.246007021529,0.00905599698654783,16.0,1.0,0.08485105659044903,-0.08485105659044903,B,fcc,168.1032485069 +16,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,168.246007021529,0.00905599698654783,18.0,1.0,0.05013046221073039,0.05013046221073039,B,fcc,168.3303495225 +17,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,168.246007021529,0.00905599698654783,52.0,1.0,0.006342516033449415,0.006342516033449415,B,fcc,168.2566780515 +18,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,168.246007021529,0.00905599698654783,32.0,1.0,0.03158078760360023,-0.03158078760360023,B,fcc,168.1928736074 +19,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,168.246007021529,0.00905599698654783,44.0,1.0,0.01974744965255456,-0.01974744965255456,B,fcc,168.212782726 +20,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,168.246007021529,0.00905599698654783,56.0,1.0,0.01833980103020421,-0.01833980103020421,B,fcc,168.2151510386 +21,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,168.246007021529,0.00905599698654783,38.0,1.0,0.024860600920915608,0.024860600920915608,B,fcc,168.2878339899 +22,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,168.246007021529,0.00905599698654783,22.0,1.0,0.17704178393422312,-0.17704178393422312,B,fcc,167.9481412893 +23,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,168.246007021529,0.00905599698654783,66.0,1.0,0.0009718843852209623,0.0009718843852209623,B,fcc,168.2476421782 +24,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,168.246007021529,0.00905599698654783,8.0,1.0,0.06607540044427848,0.06607540044427848,B,fcc,168.3571762444 +25,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,168.246007021529,0.00905599698654783,26.0,1.0,0.04013027516447554,0.04013027516447554,B,fcc,168.3135246071 +26,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,168.246007021529,0.00905599698654783,62.0,1.0,0.009005848899016435,0.009005848899016435,B,fcc,168.2611590027 +27,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,168.246007021529,0.00905599698654783,28.0,1.0,0.025555519641836125,0.025555519641836125,B,fcc,168.2890031629 +28,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,168.246007021529,0.00905599698654783,4.0,1.0,1.2200511956330231,1.2200511956330231,B,fcc,170.2986944418 +29,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,168.246007021529,0.00905599698654783,30.0,1.0,0.019459961487708368,0.019459961487708368,B,fcc,168.2787476297 +30,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,168.246007021529,0.00905599698654783,50.0,1.0,0.0415524341210956,-0.0415524341210956,B,fcc,168.17609671030002 +0,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.21573513791872,5.20827743525111e-06,36.0,1.0,0.0022290495135319274,-0.0022290495135319274,E0,fcc,-5.215618876600001 +1,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.21573513791872,5.20827743525111e-06,34.0,1.0,0.001036469784041698,-0.001036469784041698,E0,fcc,-5.215681078399999 +2,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.21573513791872,5.20827743525111e-06,40.0,1.0,0.0007287463852276675,0.0007287463852276675,E0,fcc,-5.2157731474 +3,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.21573513791872,5.20827743525111e-06,48.0,1.0,0.00020652925109964742,-0.00020652925109964742,E0,fcc,-5.2157243659 +4,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.21573513791872,5.20827743525111e-06,60.0,1.0,0.0002497017378490243,0.0002497017378490243,E0,fcc,-5.2157481617000006 +5,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.21573513791872,5.20827743525111e-06,64.0,1.0,0.00019861090423938841,-0.00019861090423938841,E0,fcc,-5.215724778899999 +6,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.21573513791872,5.20827743525111e-06,24.0,1.0,0.0012056034215284172,0.0012056034215284172,E0,fcc,-5.215798019 +7,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.21573513791872,5.20827743525111e-06,54.0,1.0,0.00019668715932065736,0.00019668715932065736,E0,fcc,-5.2157453966 +8,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.21573513791872,5.20827743525111e-06,42.0,1.0,0.0007357528268676056,-0.0007357528268676056,E0,fcc,-5.215696763 +9,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.21573513791872,5.20827743525111e-06,70.0,1.0,8.307781366129102e-05,-8.307781366129102e-05,E0,fcc,-5.215730804800001 +10,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.21573513791872,5.20827743525111e-06,68.0,1.0,0.00025516788963912896,0.00025516788963912896,E0,fcc,-5.2157484468 +11,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.21573513791872,5.20827743525111e-06,58.0,1.0,8.939451787499735e-05,8.939451787499735e-05,E0,fcc,-5.2157398005 +12,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.21573513791872,5.20827743525111e-06,8.0,1.0,0.1378683029059819,-0.1378683029059819,E0,fcc,-5.2085442924 +13,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.21573513791872,5.20827743525111e-06,46.0,1.0,0.0007738867142136282,0.0007738867142136282,E0,fcc,-5.2157755018000005 +14,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.21573513791872,5.20827743525111e-06,14.0,1.0,0.06662916591478818,-0.06662916591478818,E0,fcc,-5.2122599371 +15,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.21573513791872,5.20827743525111e-06,20.0,1.0,0.0031286075110275604,0.0031286075110275604,E0,fcc,-5.2158983178 +16,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.21573513791872,5.20827743525111e-06,16.0,1.0,0.006256832643718841,-0.006256832643718841,E0,fcc,-5.2154087981 +17,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.21573513791872,5.20827743525111e-06,18.0,1.0,0.01822850194919246,0.01822850194919246,E0,fcc,-5.2166858883 +18,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.21573513791872,5.20827743525111e-06,52.0,1.0,0.0004870910927931678,0.0004870910927931678,E0,fcc,-5.2157605433 +19,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.21573513791872,5.20827743525111e-06,32.0,1.0,0.002904353408961986,0.002904353408961986,E0,fcc,-5.2158866213 +20,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.21573513791872,5.20827743525111e-06,38.0,1.0,0.0012564246371355725,0.0012564246371355725,E0,fcc,-5.2158006697 +21,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.21573513791872,5.20827743525111e-06,44.0,1.0,0.000473434341048825,0.000473434341048825,E0,fcc,-5.215759831000001 +22,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.21573513791872,5.20827743525111e-06,56.0,1.0,0.00011378872895585335,-0.00011378872895585335,E0,fcc,-5.215729203 +23,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.21573513791872,5.20827743525111e-06,22.0,1.0,0.01468674114892674,-0.01468674114892674,E0,fcc,-5.2149691164 +24,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.21573513791872,5.20827743525111e-06,66.0,1.0,0.00021256603311765624,0.00021256603311765624,E0,fcc,-5.2157462248 +25,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.21573513791872,5.20827743525111e-06,26.0,1.0,0.0038869627371794454,0.0038869627371794454,E0,fcc,-5.2159378716 +26,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.21573513791872,5.20827743525111e-06,62.0,1.0,8.368295484692851e-05,8.368295484692851e-05,E0,fcc,-5.2157395026 +27,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.21573513791872,5.20827743525111e-06,28.0,1.0,0.005299510259065292,-0.005299510259065292,E0,fcc,-5.2154587295 +28,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.21573513791872,5.20827743525111e-06,4.0,1.0,3.147726470765412,3.147726470765412,E0,fcc,-5.3799122135 +29,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.21573513791872,5.20827743525111e-06,30.0,1.0,0.0014634807800277625,0.0014634807800277625,E0,fcc,-5.2158114692 +30,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,-5.21573513791872,5.20827743525111e-06,50.0,1.0,0.0004956677828907731,-0.0004956677828907731,E0,fcc,-5.2157092852 +0,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.507179178813192,0.0040119716620805705,36.0,1.0,0.2645826518455884,-0.2645826518455884,dB,fcc,5.4926081381 +1,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.507179178813192,0.0040119716620805705,34.0,1.0,0.4420481774129272,0.4420481774129272,dB,fcc,5.531523564 +2,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.507179178813192,0.0040119716620805705,40.0,1.0,0.13293811312646964,0.13293811312646964,dB,fcc,5.5145003189 +3,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.507179178813192,0.0040119716620805705,48.0,1.0,0.10080143450839277,-0.10080143450839277,dB,fcc,5.5016278632 +4,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.507179178813192,0.0040119716620805705,60.0,1.0,0.2729694930690048,0.2729694930690048,dB,fcc,5.5222120979 +5,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.507179178813192,0.0040119716620805705,64.0,1.0,0.10558877599587467,0.10558877599587467,dB,fcc,5.5129941419 +6,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.507179178813192,0.0040119716620805705,24.0,1.0,0.19781120169653266,-0.19781120169653266,dB,fcc,5.4962853615 +7,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.507179178813192,0.0040119716620805705,54.0,1.0,0.1960479300972319,0.1960479300972319,dB,fcc,5.517975889600001 +8,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.507179178813192,0.0040119716620805705,42.0,1.0,0.6860038535181612,0.6860038535181612,dB,fcc,5.5449586402 +9,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.507179178813192,0.0040119716620805705,70.0,1.0,0.16595848237459254,0.16595848237459254,dB,fcc,5.5163188098000004 +10,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.507179178813192,0.0040119716620805705,68.0,1.0,0.2283333555147122,-0.2283333555147122,dB,fcc,5.4946044518 +11,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.507179178813192,0.0040119716620805705,58.0,1.0,0.2276884459297903,0.2276884459297903,dB,fcc,5.5197183895 +12,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.507179178813192,0.0040119716620805705,46.0,1.0,0.2208096412332233,0.2208096412332233,dB,fcc,5.5193395614 +13,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.507179178813192,0.0040119716620805705,14.0,1.0,6.426992748819263,6.426992748819263,dB,fcc,5.8611251853 +14,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.507179178813192,0.0040119716620805705,20.0,1.0,0.6750865371553632,-0.6750865371553632,dB,fcc,5.4700009536000005 +15,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.507179178813192,0.0040119716620805705,16.0,1.0,1.2124188780721803,-1.2124188780721803,dB,fcc,5.4404090988 +16,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.507179178813192,0.0040119716620805705,18.0,1.0,0.06799697797372367,-0.06799697797372367,dB,fcc,5.5034344634000005 +17,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.507179178813192,0.0040119716620805705,52.0,1.0,0.32914286421882977,0.32914286421882977,dB,fcc,5.5253056661 +18,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.507179178813192,0.0040119716620805705,32.0,1.0,0.2709209470468634,0.2709209470468634,dB,fcc,5.5220992808 +19,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.507179178813192,0.0040119716620805705,44.0,1.0,0.07667073244023681,-0.07667073244023681,dB,fcc,5.502956784199999 +20,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.507179178813192,0.0040119716620805705,56.0,1.0,0.10070506164290914,0.10070506164290914,dB,fcc,5.512725187000001 +21,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.507179178813192,0.0040119716620805705,38.0,1.0,0.02889478687982288,0.02889478687982288,dB,fcc,5.5087704665 +22,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.507179178813192,0.0040119716620805705,22.0,1.0,0.34064144233729515,0.34064144233729515,dB,fcc,5.5259389134 +23,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.507179178813192,0.0040119716620805705,66.0,1.0,0.1341406852209902,0.1341406852209902,dB,fcc,5.514566546699999 +24,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.507179178813192,0.0040119716620805705,26.0,1.0,0.14629680504684306,0.14629680504684306,dB,fcc,5.515236006 +25,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.507179178813192,0.0040119716620805705,62.0,1.0,0.07049757708526883,0.07049757708526883,dB,fcc,5.511061606699999 +26,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.507179178813192,0.0040119716620805705,28.0,1.0,0.9626633920095864,0.9626633920095864,dB,fcc,5.5601947766999995 +27,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.507179178813192,0.0040119716620805705,4.0,1.0,1.2081676599367532,-1.2081676599367532,dB,fcc,5.440643221 +28,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.507179178813192,0.0040119716620805705,8.0,1.0,1.1752011907619846,1.1752011907619846,dB,fcc,5.5718996140999995 +29,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.507179178813192,0.0040119716620805705,30.0,1.0,0.307295730487845,0.307295730487845,dB,fcc,5.5241025053 +30,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,5.507179178813192,0.0040119716620805705,50.0,1.0,0.12389004906645468,0.12389004906645468,dB,fcc,5.514002025800001 +0,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.294206224365801,2.4508146084730104e-05,36.0,1.0,0.00652319590544921,0.00652319590544921,v0,fcc,15.2952038954 +1,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.294206224365801,2.4508146084730104e-05,34.0,1.0,0.0030611145092139533,-0.0030611145092139533,v0,fcc,15.293738051199998 +2,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.294206224365801,2.4508146084730104e-05,40.0,1.0,0.0033269393542764304,-0.0033269393542764304,v0,fcc,15.293697395399999 +3,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.294206224365801,2.4508146084730104e-05,48.0,1.0,7.153777082147492e-05,7.153777082147492e-05,v0,fcc,15.2942171655 +4,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.294206224365801,2.4508146084730104e-05,60.0,1.0,0.000631342119925,-0.000631342119925,v0,fcc,15.294109665599999 +5,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.294206224365801,2.4508146084730104e-05,64.0,1.0,0.0006315276045261147,0.0006315276045261147,v0,fcc,15.294302811500001 +6,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.294206224365801,2.4508146084730104e-05,24.0,1.0,0.007476236539663737,0.007476236539663737,v0,fcc,15.295349655399999 +7,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.294206224365801,2.4508146084730104e-05,54.0,1.0,0.0009795766030898463,-0.0009795766030898463,v0,fcc,15.2940564059 +8,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.294206224365801,2.4508146084730104e-05,42.0,1.0,0.004418732531040153,-0.004418732531040153,v0,fcc,15.293530414300001 +9,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.294206224365801,2.4508146084730104e-05,70.0,1.0,0.00042061787880206804,-0.00042061787880206804,v0,fcc,15.294141894200001 +10,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.294206224365801,2.4508146084730104e-05,68.0,1.0,0.0004198173691249957,0.0004198173691249957,v0,fcc,15.294270432100001 +11,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.294206224365801,2.4508146084730104e-05,58.0,1.0,0.0014755812160982644,0.0014755812160982644,v0,fcc,15.2944319028 +12,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.294206224365801,2.4508146084730104e-05,46.0,1.0,0.0001588037028141413,-0.0001588037028141413,v0,fcc,15.294181936600001 +13,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.294206224365801,2.4508146084730104e-05,14.0,1.0,0.001485054084317801,0.001485054084317801,v0,fcc,15.2944333516 +14,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.294206224365801,2.4508146084730104e-05,20.0,1.0,0.01634693183238505,-0.01634693183238505,v0,fcc,15.2917060909 +15,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.294206224365801,2.4508146084730104e-05,16.0,1.0,0.02519217066695596,0.02519217066695596,v0,fcc,15.2980591669 +16,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.294206224365801,2.4508146084730104e-05,18.0,1.0,0.0135344955824176,-0.0135344955824176,v0,fcc,15.292136230699999 +17,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.294206224365801,2.4508146084730104e-05,52.0,1.0,8.974552586001455e-05,-8.974552586001455e-05,v0,fcc,15.2941924985 +18,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.294206224365801,2.4508146084730104e-05,8.0,1.0,0.10210351034315407,0.10210351034315407,v0,fcc,15.3098221458 +19,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.294206224365801,2.4508146084730104e-05,32.0,1.0,0.0008123577253969117,-0.0008123577253969117,v0,fcc,15.2940819807 +20,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.294206224365801,2.4508146084730104e-05,44.0,1.0,0.003253959878001344,0.003253959878001344,v0,fcc,15.294703891700001 +21,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.294206224365801,2.4508146084730104e-05,56.0,1.0,0.000938645417074494,-0.000938645417074494,v0,fcc,15.294062665999999 +22,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.294206224365801,2.4508146084730104e-05,38.0,1.0,0.001165566434648912,0.001165566434648912,v0,fcc,15.294384488499999 +23,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.294206224365801,2.4508146084730104e-05,22.0,1.0,0.026590867643207918,0.026590867643207918,v0,fcc,15.298273086500002 +24,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.294206224365801,2.4508146084730104e-05,66.0,1.0,0.00021728119596855927,0.00021728119596855927,v0,fcc,15.2942394558 +25,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.294206224365801,2.4508146084730104e-05,26.0,1.0,0.0035841086340877436,-0.0035841086340877436,v0,fcc,15.293658063399999 +26,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.294206224365801,2.4508146084730104e-05,62.0,1.0,0.0006647201189183415,-0.0006647201189183415,v0,fcc,15.2941045607 +27,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.294206224365801,2.4508146084730104e-05,28.0,1.0,0.008634536153290599,-0.008634536153290599,v0,fcc,15.2928856406 +28,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.294206224365801,2.4508146084730104e-05,4.0,1.0,1.1553955201956223,-1.1553955201956223,v0,fcc,15.117497650799999 +29,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.294206224365801,2.4508146084730104e-05,30.0,1.0,0.0022944154737462303,0.0022944154737462303,v0,fcc,15.294557137 +30,TetraBloechl,allKp_without_spin,VASP,Pd,PBE,15.294206224365801,2.4508146084730104e-05,50.0,1.0,0.0016883245224435085,0.0016883245224435085,v0,fcc,15.2944644402 +0,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,4.0,1.0,3.0111535668423106,3.0111535668423106,B,fcc,359.41205048980004 +1,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,66.0,1.0,0.0008043749256799697,-0.0008043749256799697,B,fcc,348.9031498285 +2,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,24.0,1.0,0.006563526563743512,-0.006563526563743512,B,fcc,348.88305580540015 +3,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,42.0,1.0,0.01139866627389504,0.01139866627389504,B,fcc,348.9457269661 +4,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,14.0,1.0,0.005846984582043093,0.005846984582043093,B,fcc,348.92635681800004 +5,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,18.0,1.0,0.013073619179639432,-0.013073619179639432,B,fcc,348.86034170449994 +6,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,10.0,1.0,0.17505648730653509,0.17505648730653509,B,fcc,349.5167388517 +7,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,12.0,1.0,0.07160079449295675,0.07160079449295675,B,fcc,349.15577577730005 +8,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,34.0,1.0,0.0013866862514375989,-0.0013866862514375989,B,fcc,348.90111810959996 +9,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,70.0,1.0,0.0016384198289301015,0.0016384198289301015,B,fcc,348.9116728849 +10,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,62.0,1.0,0.002909122112289072,-0.002909122112289072,B,fcc,348.8958062402 +11,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,64.0,1.0,0.004307989588555068,0.004307989588555068,B,fcc,348.9209871728 +12,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,32.0,1.0,0.015332211847021113,0.015332211847021113,B,fcc,348.9594513409 +13,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,20.0,1.0,0.0456807779221298,0.0456807779221298,B,fcc,349.0653392956 +14,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,68.0,1.0,0.0022283889643263033,-0.0022283889643263033,B,fcc,348.8981813587 +15,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,54.0,1.0,0.0059645281912838214,-0.0059645281912838214,B,fcc,348.8851457464 +16,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,30.0,1.0,0.014567738454818388,0.014567738454818388,B,fcc,348.95678404769995 +17,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,44.0,1.0,0.011499134880841588,-0.011499134880841588,B,fcc,348.8658351740001 +18,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,48.0,1.0,0.011567745130057693,0.011567745130057693,B,fcc,348.94631689230005 +19,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,46.0,1.0,0.0041183948470650674,-0.0041183948470650674,B,fcc,348.89158701559995 +20,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,36.0,1.0,0.006626283073381651,-0.006626283073381651,B,fcc,348.88283684419997 +21,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,16.0,1.0,0.037575533104124266,-0.037575533104124266,B,fcc,348.7748530674 +22,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,22.0,1.0,0.02251739226554191,-0.02251739226554191,B,fcc,348.82739181769995 +23,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,40.0,1.0,0.0017930016995332046,-0.0017930016995332046,B,fcc,348.8997004508 +24,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,38.0,1.0,0.004299132231602512,-0.004299132231602512,B,fcc,348.89095641209997 +25,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,26.0,1.0,0.00035609857167147866,-0.00035609857167147866,B,fcc,348.9047138914 +26,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,28.0,1.0,0.040287803323086895,0.040287803323086895,B,fcc,349.046522886 +27,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,60.0,1.0,0.0009085449862332504,0.0009085449862332504,B,fcc,348.9091263081 +28,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,6.0,1.0,0.2822172323323566,-0.2822172323323566,B,fcc,347.9212836071 +29,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,56.0,1.0,0.01099975112937134,0.01099975112937134,B,fcc,348.9443351274 +30,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,8.0,1.0,0.2534555770563814,-0.2534555770563814,B,fcc,348.0216347355 +31,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,52.0,1.0,0.009651760671039743,0.009651760671039743,B,fcc,348.9396319084 +32,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,58.0,1.0,0.007722386802890128,-0.007722386802890128,B,fcc,348.87901247300005 +33,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,348.905956340527,0.00620599129263109,50.0,1.0,0.002312143711047809,-0.002312143711047809,B,fcc,348.8978891334 +0,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,4.0,1.0,2.5038026663783977,2.5038026663783977,E0,fcc,-9.0701218251 +1,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,66.0,1.0,0.0003630867967590507,-0.0003630867967590507,E0,fcc,-8.848538938799997 +2,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,24.0,1.0,0.005270867914405597,-0.005270867914405597,E0,fcc,-8.8481046703 +3,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,42.0,1.0,0.0007079584520956897,0.0007079584520956897,E0,fcc,-8.848633711 +4,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,10.0,1.0,0.07361070909178948,0.07361070909178948,E0,fcc,-8.8550845627 +5,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,14.0,1.0,0.04114549191909707,-0.04114549191909707,E0,fcc,-8.8449302787 +6,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,18.0,1.0,0.00212436778577039,-0.00212436778577039,E0,fcc,-8.848383090599999 +7,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,12.0,1.0,0.013585725849782009,0.013585725849782009,E0,fcc,-8.8497732094 +8,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,34.0,1.0,4.011389783792335e-05,4.011389783792335e-05,E0,fcc,-8.8485746163 +9,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,70.0,1.0,0.00010068171657805088,-0.00010068171657805088,E0,fcc,-8.8485621579 +10,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,62.0,1.0,1.591111997248864e-05,1.591111997248864e-05,E0,fcc,-8.848572474700001 +11,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,64.0,1.0,0.0002309976728284061,-0.0002309976728284061,E0,fcc,-8.8485506268 +12,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,32.0,1.0,0.0004093181428267629,0.0004093181428267629,E0,fcc,-8.8486072856 +13,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,20.0,1.0,0.015488211558825874,0.015488211558825874,E0,fcc,-8.8499415522 +14,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,68.0,1.0,8.459791643392795e-05,8.459791643392795e-05,E0,fcc,-8.8485785525 +15,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,54.0,1.0,5.62123896008556e-05,-5.62123896008556e-05,E0,fcc,-8.8485660928 +16,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,30.0,1.0,0.0020840505416258627,-0.0020840505416258627,E0,fcc,-8.848386658099999 +17,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,44.0,1.0,0.001555238605238393,-0.001555238605238393,E0,fcc,-8.8484334504 +18,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,48.0,1.0,0.0005405924459025076,0.0005405924459025076,E0,fcc,-8.8486189015 +19,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,46.0,1.0,8.59369629930359e-05,-8.59369629930359e-05,E0,fcc,-8.8485634626 +20,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,36.0,1.0,0.0005335007526766604,-0.0005335007526766604,E0,fcc,-8.8485238596 +21,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,16.0,1.0,0.035412940344712665,-0.035412940344712665,E0,fcc,-8.8454375276 +22,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,22.0,1.0,0.013438716650034823,-0.013438716650034823,E0,fcc,-8.8473819324 +23,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,40.0,1.0,0.00038066153848857114,0.00038066153848857114,E0,fcc,-8.8486047499 +24,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,38.0,1.0,0.0008064589491775509,-0.0008064589491775509,E0,fcc,-8.8484997067 +25,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,26.0,1.0,0.002576905412588973,0.002576905412588973,E0,fcc,-8.8487990861 +26,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,28.0,1.0,0.0008330283635598237,0.0008330283635598237,E0,fcc,-8.848644777899999 +27,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,60.0,1.0,0.00016942275911083077,-0.00016942275911083077,E0,fcc,-8.8485560753 +28,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,6.0,1.0,0.7006636486868546,-0.7006636486868546,E0,fcc,-8.7865723459 +29,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,56.0,1.0,0.00010197910120377456,-0.00010197910120377456,E0,fcc,-8.8485620431 +30,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,8.0,1.0,0.46889256672126,-0.46889256672126,E0,fcc,-8.807080774800001 +31,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,52.0,1.0,0.00024850219405072585,-0.00024850219405072585,E0,fcc,-8.8485490779 +32,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,58.0,1.0,0.0001968791696450744,-0.0001968791696450744,E0,fcc,-8.848553645800001 +33,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,-8.848571066793243,6.7500478733722e-06,50.0,1.0,0.00035403900816102584,-0.00035403900816102584,E0,fcc,-8.848539739400001 +0,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,4.0,1.0,0.7655106815374682,-0.7655106815374682,dB,fcc,5.1163993398 +1,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,66.0,1.0,0.10621420224567267,-0.10621420224567267,dB,fcc,5.1503917964 +2,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,24.0,1.0,0.14332216888754531,-0.14332216888754531,dB,fcc,5.1484785586 +3,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,42.0,1.0,0.056777541530616524,-0.056777541530616524,dB,fcc,5.1529406854 +4,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,14.0,1.0,0.039781722597458005,-0.039781722597458005,dB,fcc,5.1538169674 +5,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,18.0,1.0,0.19611380490393626,-0.19611380490393626,dB,fcc,5.1457566915 +6,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,12.0,1.0,0.0975691253463293,0.0975691253463293,dB,fcc,5.1608985959 +7,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,10.0,1.0,0.13041612295718708,-0.13041612295718708,dB,fcc,5.1491439773000005 +8,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,34.0,1.0,0.02539559030524584,-0.02539559030524584,dB,fcc,5.1545586974 +9,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,70.0,1.0,0.03163143257709555,-0.03163143257709555,dB,fcc,5.1542371856 +10,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,62.0,1.0,0.020131640630530225,-0.020131640630530225,dB,fcc,5.154830099700001 +11,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,64.0,1.0,0.08398823589923626,-0.08398823589923626,dB,fcc,5.1515377379 +12,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,32.0,1.0,0.05910493623100309,-0.05910493623100309,dB,fcc,5.152820688 +13,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,20.0,1.0,3.981619864804566e-05,3.981619864804566e-05,dB,fcc,5.1558701134 +14,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,68.0,1.0,0.031160866643756287,0.031160866643756287,dB,fcc,5.1574746737 +15,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,54.0,1.0,0.036761253528596834,-0.036761253528596834,dB,fcc,5.1539726988 +16,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,30.0,1.0,0.4079515628096063,-0.4079515628096063,dB,fcc,5.1348346162 +17,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,44.0,1.0,0.02489988134410152,-0.02489988134410152,dB,fcc,5.1545842555000005 +18,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,48.0,1.0,0.062222777845896714,-0.062222777845896714,dB,fcc,5.1526599362 +19,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,46.0,1.0,0.0039250416863508475,0.0039250416863508475,dB,fcc,5.1560704305 +20,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,36.0,1.0,0.04405028491819505,0.04405028491819505,dB,fcc,5.1581392351 +21,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,16.0,1.0,0.23469753661787865,-0.23469753661787865,dB,fcc,5.1437673651999996 +22,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,22.0,1.0,0.01887177906625612,-0.01887177906625612,dB,fcc,5.1548950565 +23,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,40.0,1.0,0.1526479990747186,-0.1526479990747186,dB,fcc,5.1479977311 +24,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,38.0,1.0,0.22316149083437872,-0.22316149083437872,dB,fcc,5.1443621485 +25,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,26.0,1.0,0.20041118407265207,-0.20041118407265207,dB,fcc,5.1455351243 +26,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,28.0,1.0,0.2757904714084316,-0.2757904714084316,dB,fcc,5.1416486677 +27,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,60.0,1.0,0.12832673861424362,-0.12832673861424362,dB,fcc,5.1492517032 +28,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,6.0,1.0,1.1473407471807484,-1.1473407471807484,dB,fcc,5.0967126854 +29,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,56.0,1.0,0.16208627977328818,-0.16208627977328818,dB,fcc,5.1475111058 +30,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,8.0,1.0,0.10017114225378776,-0.10017114225378776,dB,fcc,5.1507033686 +31,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,52.0,1.0,0.09209587354806886,-0.09209587354806886,dB,fcc,5.1511197187999995 +32,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,58.0,1.0,0.05115793302630984,-0.05115793302630984,dB,fcc,5.153230425 +33,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,5.155868060529331,0.00104496385421771,50.0,1.0,0.10682869624801056,-0.10682869624801056,dB,fcc,5.1503601139 +0,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,4.0,1.0,1.0962871054848795,-1.0962871054848795,v0,fcc,14.359951013900002 +1,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,66.0,1.0,0.0004090462326609953,0.0004090462326609953,v0,fcc,14.5191816692 +2,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,24.0,1.0,0.00313544382327299,0.00313544382327299,v0,fcc,14.5195775182 +3,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,42.0,1.0,0.0006175964054600491,-0.0006175964054600491,v0,fcc,14.5190326097 +4,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,14.0,1.0,0.006939205813694075,-0.006939205813694075,v0,fcc,14.5181147675 +5,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,10.0,1.0,0.022879452444889987,-0.022879452444889987,v0,fcc,14.515800383599998 +6,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,18.0,1.0,0.0027957208079825943,0.0027957208079825943,v0,fcc,14.5195281934 +7,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,12.0,1.0,0.025931515038450842,-0.025931515038450842,v0,fcc,14.5153572509 +8,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,34.0,1.0,0.00022408845849438683,-0.00022408845849438683,v0,fcc,14.519089743599999 +9,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,70.0,1.0,9.046154750436921e-05,9.046154750436921e-05,v0,fcc,14.519135413499999 +10,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,62.0,1.0,0.00018481955579255311,-0.00018481955579255311,v0,fcc,14.5190954451 +11,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,64.0,1.0,0.00029956854046205944,0.00029956854046205944,v0,fcc,14.519165774000001 +12,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,32.0,1.0,0.00018988353543861867,0.00018988353543861867,v0,fcc,14.5191498487 +13,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,20.0,1.0,0.012865378783718514,-0.012865378783718514,v0,fcc,14.5172543392 +14,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,68.0,1.0,2.987630530678997e-05,-2.987630530678997e-05,v0,fcc,14.519117941500001 +15,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,54.0,1.0,0.000534302426873967,0.000534302426873967,v0,fcc,14.5191998553 +16,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,30.0,1.0,0.0016048444128716622,0.0016048444128716622,v0,fcc,14.519355288599998 +17,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,44.0,1.0,0.0003141059206024093,0.0003141059206024093,v0,fcc,14.5191678847 +18,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,48.0,1.0,0.0002116933937755844,0.0002116933937755844,v0,fcc,14.5191530153 +19,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,46.0,1.0,0.0005224029472249259,0.0005224029472249259,v0,fcc,14.5191981276 +20,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,36.0,1.0,0.00010400850966406435,0.00010400850966406435,v0,fcc,14.5191373804 +21,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,16.0,1.0,0.019668380551994432,0.019668380551994432,v0,fcc,14.521977955499999 +22,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,22.0,1.0,0.0009836401949891926,0.0009836401949891926,v0,fcc,14.5192650952 +23,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,40.0,1.0,0.00010511225821989659,-0.00010511225821989659,v0,fcc,14.5191070179 +24,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,38.0,1.0,0.002352910982698945,0.002352910982698945,v0,fcc,14.519463901300002 +25,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,26.0,1.0,0.0008788136103850662,0.0008788136103850662,v0,fcc,14.5192498753 +26,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,28.0,1.0,0.0007544152821000763,-0.0007544152821000763,v0,fcc,14.5190127448 +27,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,60.0,1.0,0.00039724248883456616,0.00039724248883456616,v0,fcc,14.5191799554 +28,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,6.0,1.0,0.20908231461088145,0.20908231461088145,v0,fcc,14.549479196199998 +29,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,56.0,1.0,1.730354391797289e-05,1.730354391797289e-05,v0,fcc,14.519124791600001 +30,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,8.0,1.0,0.181183505563872,0.181183505563872,v0,fcc,14.545428534000001 +31,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,52.0,1.0,0.00021021396549022583,0.00021021396549022583,v0,fcc,14.519152800499999 +32,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,58.0,1.0,0.0004095379979166964,0.0004095379979166964,v0,fcc,14.519181740599999 +33,TetraBloechl,allKp_without_spin,VASP,Ir,PBE,14.519122279277301,1.2244994332439e-05,50.0,1.0,1.0579996984089754e-05,1.0579996984089754e-05,v0,fcc,14.5191238154 +0,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +1,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +2,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +3,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +4,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +5,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +6,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +7,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +8,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +9,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +10,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +11,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +12,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +13,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +14,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +15,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +16,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +17,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +18,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +19,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +20,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +21,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +22,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +23,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +24,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +25,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +26,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +27,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +28,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +29,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +30,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +31,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +32,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +33,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +34,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +35,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +36,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +37,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +38,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +39,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +40,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +41,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +42,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +43,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +44,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +45,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +46,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +47,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +48,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +49,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +50,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +51,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +52,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +53,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +54,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +55,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +56,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +57,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +58,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +59,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +60,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +61,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +62,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +63,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +64,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +65,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +66,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +67,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +68,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +69,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +70,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +71,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +72,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +73,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +74,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +75,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +76,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +77,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +78,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +79,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +80,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +81,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +82,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +83,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +84,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +85,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +86,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +87,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +88,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +89,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +90,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +91,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +92,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +93,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +94,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +95,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +96,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +97,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +98,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +99,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +100,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +101,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +102,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +103,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +104,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +105,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +106,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +107,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +108,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +109,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +110,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +111,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +112,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +113,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +114,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +115,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +116,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +117,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +118,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +119,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +120,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +121,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +122,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +123,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +124,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +125,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +126,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +127,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +128,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +129,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +130,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +131,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +132,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +133,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +134,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +135,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +136,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +137,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +138,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +139,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +140,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +141,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +142,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +143,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +144,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +145,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +146,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +147,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +148,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +149,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +150,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +151,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +152,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +153,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +154,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +155,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +156,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +157,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +158,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +159,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +160,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +161,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +162,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +163,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +164,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +165,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +166,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +167,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +168,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +169,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +170,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +171,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +172,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +173,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +174,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +175,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +176,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +177,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +178,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +179,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +180,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +181,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +182,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +183,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +184,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +185,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +186,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +187,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +188,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +189,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +190,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +191,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +192,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +193,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +194,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +195,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +196,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +197,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +198,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +199,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +200,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +201,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +202,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +203,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +204,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +205,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +206,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +207,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +208,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +209,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +210,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +211,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +212,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +213,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +214,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +215,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +216,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +217,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +218,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +219,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +220,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +221,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +222,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +223,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +224,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +225,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +226,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +227,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +228,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +229,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +230,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +231,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +232,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +233,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +234,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +235,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +236,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +237,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +238,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +239,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +240,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +241,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +242,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +243,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +244,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +245,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +246,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +247,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +248,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +249,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +250,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +251,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +252,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +253,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +254,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +255,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +256,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +257,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +258,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +259,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +260,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +261,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +262,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +263,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +264,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +265,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +266,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +267,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +268,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +269,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +270,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +271,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +272,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +273,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +274,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +275,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +276,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +277,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +278,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +279,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +280,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +281,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +282,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +283,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +284,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +285,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +286,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +287,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +288,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +289,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +290,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +291,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +292,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +293,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +294,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +295,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +296,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +297,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +298,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +299,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +300,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +301,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +302,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +303,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +304,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +305,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +306,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +307,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +308,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +309,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +310,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +311,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +312,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +313,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +314,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +315,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +316,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +317,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +318,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +319,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +320,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +321,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +322,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +323,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +324,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +325,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +326,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +327,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +328,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +329,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +330,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +331,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +332,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +333,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +334,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +335,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +336,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +337,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +338,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +339,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +340,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +341,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +342,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +343,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +344,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +345,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +346,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +347,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +348,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +349,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +350,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +351,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +352,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +353,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +354,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +355,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +356,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +357,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +358,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +359,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +360,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +361,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +362,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +363,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +364,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +365,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +366,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +367,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +368,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +369,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +370,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +371,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +372,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +373,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +374,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +375,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +376,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +377,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +378,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +379,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +380,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +381,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +382,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +383,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +384,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +385,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +386,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +387,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +388,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +389,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +390,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +391,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +392,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +393,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +394,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +395,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +396,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +397,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +398,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +399,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +400,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +401,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +402,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +403,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +404,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +405,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +406,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +407,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +408,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +409,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +410,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +411,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +412,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +413,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +414,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +415,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +416,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +417,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +418,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +419,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +420,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +421,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +422,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +423,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +424,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +425,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +426,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +427,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +428,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +429,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +430,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +431,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +432,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +433,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +434,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +435,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +436,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +437,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +438,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +439,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +440,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +441,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +442,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +443,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +444,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +445,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +446,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +447,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +448,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +449,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +450,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +451,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +452,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +453,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +454,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +455,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +456,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +457,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +458,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +459,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +460,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +461,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +462,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +463,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +464,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +465,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +466,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +467,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +468,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +469,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +470,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +471,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +472,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +473,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +474,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +475,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +476,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +477,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +478,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +479,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +480,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +481,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +482,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +483,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +484,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +485,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +486,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +487,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +488,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +489,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +490,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +491,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +492,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +493,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +494,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +495,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +496,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +497,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +498,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +499,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +500,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +501,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +502,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +503,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +504,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +505,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +506,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +507,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +508,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +509,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +510,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +511,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +512,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +513,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +514,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +515,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +516,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +517,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +518,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +519,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +520,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +521,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +522,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +523,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +524,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +525,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +526,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +527,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +528,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +529,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +530,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +531,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +532,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +533,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +534,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +535,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +536,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +537,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +538,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +539,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +540,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +541,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +542,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +543,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +544,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +545,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +546,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +547,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +548,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +549,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +550,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +551,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +552,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +553,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +554,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +555,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +556,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +557,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +558,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +559,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +560,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +561,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +562,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +563,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +564,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +565,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +566,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +567,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +568,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +569,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +570,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +571,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +572,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +573,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +574,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +575,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +576,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +577,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +578,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +579,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +580,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +581,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +582,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +583,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +584,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +585,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +586,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +587,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +588,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +589,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +590,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +591,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +592,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +593,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +594,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +595,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +596,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +597,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +598,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +599,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +600,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +601,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +602,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +603,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +604,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +605,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +606,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +607,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +608,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +609,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +610,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +611,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +612,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +613,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +614,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +615,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +616,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +617,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +618,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +619,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +620,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +621,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +622,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +623,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +624,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +625,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +626,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +627,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +628,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +629,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +630,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +631,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +632,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +633,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +634,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +635,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +636,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +637,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +638,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +639,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +640,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +641,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +642,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +643,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +644,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +645,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +646,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +647,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +648,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +649,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +650,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +651,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +652,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +653,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +654,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +655,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +656,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +657,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +658,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +659,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +660,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +661,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +662,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +663,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +664,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +665,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +666,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +667,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +668,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +669,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +670,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +671,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +672,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +673,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +674,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +675,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +676,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +677,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +678,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +679,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +680,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +681,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +682,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +683,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +684,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +685,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +686,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +687,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +688,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +689,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +690,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +691,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +692,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +693,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +694,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +695,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +696,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +697,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +698,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +699,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +700,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +701,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +702,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +703,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +704,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +705,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +706,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +707,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +708,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +709,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +710,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +711,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +712,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +713,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +714,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +715,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +716,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +717,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +718,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +719,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +720,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +721,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +722,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +723,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +724,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +725,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +726,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +727,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +728,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +729,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +730,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +731,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +732,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +733,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +734,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +735,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +736,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +737,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +738,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +739,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +740,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +741,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +742,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +743,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +744,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +745,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +746,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +747,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +748,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +749,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +750,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +751,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +752,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +753,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +754,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +755,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +756,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +757,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +758,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +759,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +760,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +761,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +762,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +763,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +764,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +765,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +766,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +767,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +768,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +769,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +770,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +771,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +772,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +773,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +774,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +775,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +776,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +777,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +778,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +779,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +780,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +781,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +782,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +783,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +784,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +785,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +786,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +787,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +788,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +789,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +790,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +791,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +792,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +793,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +794,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +795,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +796,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +797,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +798,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +799,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +800,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +801,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +802,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +803,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +804,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +805,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +806,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +807,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +808,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +809,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +810,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +811,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +812,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +813,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +814,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +815,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +816,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +817,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +818,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +819,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +820,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +821,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +822,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +823,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +824,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +825,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +826,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +827,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +828,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +829,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +830,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +831,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +832,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +833,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +834,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +835,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +836,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +837,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +838,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +839,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +840,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +841,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +842,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +843,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +844,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +845,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +846,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +847,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +848,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +849,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +850,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +851,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +852,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +853,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +854,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +855,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +856,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +857,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +858,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +859,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +860,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +861,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +862,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +863,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +864,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +865,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +866,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +867,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +868,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +869,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +870,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +871,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +872,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +873,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +874,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +875,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +876,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +877,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +878,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +879,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +880,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +881,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +882,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +883,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +884,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +885,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +886,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +887,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +888,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +889,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +890,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +891,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +892,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +893,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +894,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +895,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +896,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +897,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +898,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +899,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +900,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +901,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +902,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +903,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +904,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +905,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +906,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +907,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +908,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +909,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +910,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +911,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +912,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +913,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +914,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +915,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +916,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +917,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +918,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +919,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +920,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +921,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +922,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +923,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +924,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +925,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +926,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +927,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +928,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +929,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +930,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +931,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +932,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +933,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +934,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +935,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +936,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +937,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +938,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +939,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +940,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +941,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +942,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +943,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +944,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +945,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +946,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +947,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +948,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +949,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +950,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +951,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +952,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +953,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +954,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +955,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +956,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +957,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +958,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +959,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +960,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +961,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +962,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +963,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +964,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +965,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +966,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +967,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +968,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +969,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +970,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +971,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +972,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +973,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +974,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +975,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +976,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +977,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +978,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +979,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +980,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +981,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +982,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +983,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +984,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +985,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +986,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +987,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +988,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +989,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +990,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +991,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +992,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +993,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +994,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +995,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +996,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +997,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +998,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +999,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +1000,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +1001,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +1002,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +1003,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +1004,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +1005,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +1006,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +1007,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +1008,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +1009,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +1010,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +1011,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +1012,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +1013,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +1014,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +1015,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +1016,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +1017,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +1018,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,4.0,1.0,20.000428061272828,-20.000428061272828,B,fcc,71.7713911985 +1019,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,6.0,1.0,3.818830456945886,-3.818830456945886,B,fcc,86.28866602549999 +1020,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,8.0,1.0,1.7609426508604569,-1.7609426508604569,B,fcc,88.1348942889 +1021,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,10.0,1.0,0.9584450144644509,-0.9584450144644509,B,fcc,88.85485278870001 +1022,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,12.0,1.0,1.7051531120803776,1.7051531120803776,B,fcc,91.2444923643 +1023,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,14.0,1.0,0.037112570791910535,0.037112570791910535,B,fcc,89.7480144792 +1024,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,16.0,1.0,0.3872517578275232,0.3872517578275232,B,fcc,90.06214086709998 +1025,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +1026,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,18.0,1.0,0.040534280521846384,-0.040534280521846384,B,fcc,89.6783538247 +1027,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +1028,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +1029,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +1030,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +1031,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,28.0,1.0,0.2277897217983363,0.2277897217983363,B,fcc,89.9190799495 +1032,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,30.0,1.0,0.031532815035523215,0.031532815035523215,B,fcc,89.743008617 +1033,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,32.0,1.0,0.030394617156358918,-0.030394617156358918,B,fcc,89.6874505952 +1034,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,34.0,1.0,0.02918421677656877,-0.02918421677656877,B,fcc,89.6885365025 +1035,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,36.0,1.0,0.13832596848367076,-0.13832596848367076,B,fcc,89.5906202866 +1036,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,20.0,1.0,0.06086656927499168,0.06086656927499168,B,fcc,89.7693253122 +1037,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,38.0,1.0,0.10604234623109594,-0.10604234623109594,B,fcc,89.61958344760002 +1038,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,40.0,1.0,0.09873738348911837,-0.09873738348911837,B,fcc,89.6261370744 +1039,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,42.0,1.0,0.10911739749305596,-0.10911739749305596,B,fcc,89.616824674 +1040,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,44.0,1.0,0.08586078227634601,-0.08586078227634601,B,fcc,89.63768928100002 +1041,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,46.0,1.0,0.034961337471400164,-0.034961337471400164,B,fcc,89.6833535749 +1042,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,48.0,1.0,0.0155253445970061,-0.0155253445970061,B,fcc,89.70079052130001 +1043,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,50.0,1.0,0.0007788959189504817,-0.0007788959189504817,B,fcc,89.71402025629999 +1044,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,52.0,1.0,0.00930619030478419,-0.00930619030478419,B,fcc,89.70637001809997 +1045,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,54.0,1.0,0.020795122822893444,0.020795122822893444,B,fcc,89.7333753266 +1046,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,56.0,1.0,0.031347520468717464,0.031347520468717464,B,fcc,89.7428423805 +1047,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,22.0,1.0,0.045888814739645616,0.045888814739645616,B,fcc,89.75588806180002 +1048,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,58.0,1.0,0.025311008001309736,0.025311008001309736,B,fcc,89.73742674030001 +1049,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,60.0,1.0,0.008301635667301637,0.008301635667301637,B,fcc,89.72216682969999 +1050,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,62.0,1.0,0.0004944267674581997,-0.0004944267674581997,B,fcc,89.71427546700001 +1051,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,64.0,1.0,0.04021246532463612,-0.04021246532463612,B,fcc,89.6786425403 +1052,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,24.0,1.0,0.12031994478617652,0.12031994478617652,B,fcc,89.822663741 +1053,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,89.7147190405853,0.00187851691841863,26.0,1.0,0.13579392168590615,0.13579392168590615,B,fcc,89.8365461759 +0,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +1,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +2,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +3,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +4,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +5,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +6,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +7,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +8,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +9,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +10,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +11,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +12,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +13,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +14,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +15,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +16,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +17,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +18,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +19,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +20,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +21,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +22,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +23,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +24,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +25,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +26,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +27,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +28,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +29,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +30,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +31,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +32,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +33,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +34,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +35,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +36,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +37,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +38,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +39,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +40,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +41,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +42,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +43,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +44,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +45,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +46,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +47,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +48,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +49,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +50,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +51,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +52,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +53,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +54,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +55,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +56,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +57,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +58,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +59,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +60,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +61,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +62,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +63,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +64,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +65,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +66,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +67,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +68,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +69,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +70,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +71,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +72,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +73,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +74,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +75,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +76,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +77,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +78,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +79,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +80,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +81,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +82,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +83,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +84,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +85,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +86,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +87,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +88,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +89,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +90,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +91,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +92,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +93,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +94,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +95,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +96,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +97,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +98,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +99,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +100,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +101,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +102,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +103,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +104,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +105,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +106,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +107,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +108,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +109,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +110,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +111,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +112,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +113,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +114,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +115,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +116,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +117,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +118,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +119,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +120,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +121,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +122,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +123,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +124,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +125,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +126,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +127,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +128,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +129,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +130,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +131,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +132,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +133,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +134,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +135,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +136,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +137,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +138,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +139,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +140,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +141,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +142,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +143,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +144,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +145,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +146,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +147,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +148,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +149,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +150,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +151,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +152,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +153,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +154,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +155,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +156,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +157,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +158,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +159,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +160,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +161,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +162,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +163,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +164,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +165,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +166,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +167,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +168,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +169,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +170,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +171,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +172,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +173,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +174,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +175,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +176,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +177,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +178,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +179,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +180,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +181,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +182,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +183,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +184,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +185,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +186,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +187,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +188,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +189,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +190,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +191,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +192,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +193,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +194,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +195,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +196,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +197,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +198,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +199,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +200,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +201,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +202,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +203,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +204,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +205,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +206,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +207,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +208,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +209,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +210,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +211,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +212,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +213,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +214,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +215,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +216,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +217,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +218,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +219,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +220,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +221,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +222,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +223,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +224,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +225,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +226,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +227,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +228,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +229,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +230,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +231,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +232,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +233,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +234,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +235,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +236,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +237,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +238,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +239,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +240,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +241,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +242,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +243,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +244,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +245,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +246,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +247,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +248,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +249,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +250,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +251,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +252,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +253,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +254,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +255,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +256,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +257,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +258,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +259,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +260,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +261,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +262,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +263,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +264,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +265,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +266,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +267,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +268,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +269,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +270,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +271,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +272,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +273,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +274,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +275,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +276,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +277,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +278,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +279,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +280,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +281,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +282,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +283,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +284,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +285,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +286,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +287,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +288,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +289,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +290,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +291,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +292,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +293,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +294,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +295,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +296,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +297,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +298,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +299,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +300,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +301,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +302,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +303,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +304,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +305,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +306,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +307,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +308,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +309,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +310,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +311,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +312,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +313,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +314,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +315,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +316,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +317,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +318,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +319,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +320,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +321,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +322,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +323,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +324,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +325,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +326,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +327,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +328,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +329,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +330,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +331,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +332,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +333,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +334,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +335,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +336,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +337,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +338,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +339,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +340,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +341,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +342,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +343,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +344,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +345,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +346,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +347,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +348,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +349,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +350,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +351,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +352,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +353,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +354,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +355,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +356,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +357,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +358,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +359,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +360,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +361,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +362,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +363,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +364,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +365,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +366,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +367,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +368,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +369,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +370,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +371,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +372,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +373,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +374,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +375,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +376,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +377,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +378,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +379,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +380,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +381,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +382,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +383,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +384,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +385,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +386,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +387,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +388,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +389,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +390,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +391,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +392,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +393,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +394,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +395,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +396,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +397,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +398,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +399,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +400,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +401,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +402,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +403,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +404,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +405,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +406,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +407,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +408,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +409,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +410,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +411,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +412,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +413,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +414,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +415,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +416,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +417,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +418,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +419,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +420,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +421,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +422,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +423,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +424,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +425,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +426,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +427,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +428,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +429,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +430,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +431,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +432,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +433,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +434,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +435,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +436,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +437,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +438,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +439,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +440,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +441,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +442,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +443,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +444,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +445,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +446,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +447,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +448,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +449,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +450,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +451,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +452,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +453,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +454,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +455,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +456,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +457,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +458,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +459,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +460,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +461,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +462,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +463,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +464,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +465,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +466,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +467,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +468,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +469,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +470,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +471,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +472,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +473,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +474,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +475,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +476,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +477,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +478,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +479,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +480,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +481,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +482,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +483,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +484,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +485,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +486,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +487,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +488,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +489,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +490,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +491,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +492,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +493,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +494,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +495,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +496,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +497,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +498,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +499,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +500,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +501,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +502,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +503,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +504,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +505,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +506,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +507,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +508,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +509,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +510,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +511,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +512,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +513,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +514,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +515,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +516,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +517,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +518,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +519,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +520,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +521,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +522,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +523,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +524,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +525,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +526,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +527,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +528,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +529,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +530,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +531,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +532,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +533,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +534,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +535,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +536,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +537,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +538,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +539,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +540,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +541,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +542,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +543,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +544,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +545,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +546,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +547,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +548,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +549,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +550,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +551,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +552,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +553,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +554,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +555,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +556,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +557,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +558,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +559,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +560,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +561,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +562,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +563,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +564,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +565,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +566,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +567,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +568,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +569,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +570,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +571,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +572,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +573,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +574,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +575,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +576,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +577,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +578,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +579,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +580,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +581,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +582,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +583,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +584,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +585,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +586,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +587,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +588,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +589,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +590,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +591,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +592,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +593,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +594,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +595,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +596,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +597,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +598,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +599,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +600,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +601,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +602,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +603,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +604,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +605,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +606,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +607,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +608,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +609,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +610,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +611,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +612,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +613,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +614,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +615,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +616,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +617,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +618,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +619,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +620,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +621,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +622,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +623,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +624,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +625,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +626,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +627,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +628,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +629,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +630,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +631,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +632,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +633,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +634,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +635,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +636,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +637,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +638,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +639,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +640,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +641,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +642,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +643,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +644,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +645,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +646,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +647,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +648,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +649,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +650,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +651,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +652,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +653,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +654,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +655,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +656,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +657,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +658,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +659,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +660,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +661,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +662,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +663,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +664,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +665,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +666,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +667,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +668,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +669,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +670,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +671,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +672,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +673,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +674,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +675,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +676,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +677,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +678,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +679,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +680,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +681,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +682,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +683,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +684,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +685,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +686,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +687,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +688,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +689,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +690,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +691,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +692,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +693,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +694,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +695,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +696,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +697,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +698,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +699,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +700,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +701,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +702,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +703,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +704,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +705,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +706,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +707,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +708,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +709,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +710,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +711,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +712,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +713,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +714,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +715,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +716,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +717,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +718,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +719,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +720,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +721,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +722,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +723,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +724,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +725,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +726,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +727,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +728,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +729,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +730,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +731,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +732,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +733,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +734,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +735,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +736,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +737,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +738,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +739,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +740,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +741,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +742,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +743,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +744,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +745,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +746,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +747,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +748,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +749,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +750,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +751,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +752,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +753,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +754,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +755,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +756,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +757,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +758,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +759,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +760,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +761,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +762,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +763,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +764,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +765,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +766,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +767,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +768,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +769,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +770,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +771,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +772,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +773,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +774,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +775,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +776,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +777,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +778,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +779,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +780,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +781,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +782,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +783,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +784,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +785,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +786,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +787,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +788,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +789,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +790,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +791,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +792,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +793,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +794,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +795,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +796,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +797,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +798,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +799,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +800,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +801,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +802,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +803,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +804,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +805,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +806,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +807,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +808,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +809,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +810,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +811,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +812,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +813,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +814,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +815,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +816,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +817,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +818,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +819,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +820,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +821,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +822,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +823,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +824,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +825,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +826,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +827,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +828,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +829,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +830,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +831,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +832,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +833,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +834,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +835,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +836,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +837,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +838,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +839,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +840,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +841,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +842,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +843,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +844,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +845,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +846,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +847,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +848,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +849,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +850,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +851,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +852,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +853,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +854,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +855,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +856,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +857,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +858,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +859,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +860,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +861,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +862,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +863,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +864,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +865,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +866,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +867,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +868,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +869,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +870,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +871,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +872,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +873,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +874,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +875,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +876,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +877,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +878,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +879,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +880,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +881,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +882,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +883,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +884,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +885,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +886,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +887,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +888,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +889,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +890,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +891,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +892,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +893,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +894,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +895,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +896,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +897,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +898,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +899,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +900,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +901,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +902,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +903,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +904,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +905,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +906,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +907,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +908,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +909,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +910,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +911,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +912,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +913,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +914,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +915,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +916,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +917,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +918,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +919,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +920,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +921,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +922,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +923,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +924,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +925,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +926,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +927,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +928,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +929,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +930,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +931,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +932,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +933,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +934,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +935,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +936,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +937,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +938,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +939,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +940,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +941,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +942,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +943,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +944,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +945,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +946,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +947,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +948,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +949,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +950,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +951,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +952,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +953,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +954,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +955,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +956,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +957,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +958,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +959,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +960,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +961,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +962,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +963,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +964,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +965,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +966,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +967,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +968,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +969,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +970,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +971,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +972,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +973,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +974,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +975,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +976,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +977,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +978,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +979,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +980,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +981,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +982,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +983,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +984,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +985,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +986,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +987,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +988,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +989,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +990,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +991,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +992,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +993,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +994,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +995,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +996,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +997,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +998,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +999,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +1000,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +1001,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +1002,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +1003,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +1004,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +1005,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +1006,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +1007,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +1008,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +1009,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +1010,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +1011,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +1012,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +1013,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +1014,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +1015,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +1016,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +1017,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +1018,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,4.0,1.0,2.886338502388468,-2.886338502388468,E0,fcc,-2.6390945079 +1019,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,6.0,1.0,0.1841565853115359,-0.1841565853115359,E0,fcc,-2.7125271573000003 +1020,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +1021,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,8.0,1.0,0.04581877161267855,-0.04581877161267855,E0,fcc,-2.7162865312 +1022,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,10.0,1.0,0.03127148726035492,0.03127148726035492,E0,fcc,-2.7183814833999995 +1023,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,12.0,1.0,0.017901368932031942,0.017901368932031942,E0,fcc,-2.7180181462 +1024,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,14.0,1.0,0.02186544048846151,0.02186544048846151,E0,fcc,-2.7181258711000003 +1025,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,16.0,1.0,0.0212077075835464,0.0212077075835464,E0,fcc,-2.718107997 +1026,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,18.0,1.0,0.013191823082985443,0.013191823082985443,E0,fcc,-2.7178901628 +1027,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +1028,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +1029,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +1030,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +1031,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,20.0,1.0,0.013578239922683649,0.013578239922683649,E0,fcc,-2.7179006638 +1032,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,28.0,1.0,0.00393204507559187,0.00393204507559187,E0,fcc,-2.7176385254000004 +1033,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,30.0,1.0,8.961331587305216e-05,8.961331587305216e-05,E0,fcc,-2.7175341061 +1034,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,32.0,1.0,0.0003731926979325601,-0.0003731926979325601,E0,fcc,-2.7175215292000003 +1035,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,34.0,1.0,0.0018309677967716762,-0.0018309677967716762,E0,fcc,-2.7174819137 +1036,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,36.0,1.0,0.0019168398410592624,-0.0019168398410592624,E0,fcc,-2.7174795801 +1037,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,38.0,1.0,0.001828634797269175,-0.001828634797269175,E0,fcc,-2.7174819771000003 +1038,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,40.0,1.0,0.0015721226073756801,-0.0015721226073756801,E0,fcc,-2.7174889479 +1039,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,42.0,1.0,0.0013994401672749975,-0.0013994401672749975,E0,fcc,-2.7174936406 +1040,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,44.0,1.0,0.000790232915785124,-0.000790232915785124,E0,fcc,-2.717510196 +1041,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,46.0,1.0,0.0004783248673494279,-0.0004783248673494279,E0,fcc,-2.7175186722 +1042,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,22.0,1.0,0.009790854439568395,0.009790854439568395,E0,fcc,-2.7177977404 +1043,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,48.0,1.0,0.00020327747489183045,-0.00020327747489183045,E0,fcc,-2.7175261467 +1044,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,50.0,1.0,0.00016979637402765032,0.00016979637402765032,E0,fcc,-2.7175362851 +1045,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,52.0,1.0,0.00013899268518863665,0.00013899268518863665,E0,fcc,-2.717535448 +1046,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,54.0,1.0,0.00033349271831210534,0.00033349271831210534,E0,fcc,-2.7175407336 +1047,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,56.0,1.0,0.00028996792658960644,0.00028996792658960644,E0,fcc,-2.7175395507999998 +1048,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,58.0,1.0,0.00020254668231194613,0.00020254668231194613,E0,fcc,-2.7175371751 +1049,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,60.0,1.0,8.727414030963419e-06,8.727414030963419e-06,E0,fcc,-2.717531908 +1050,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,62.0,1.0,5.901052699063665e-05,-5.901052699063665e-05,E0,fcc,-2.7175300672000002 +1051,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,64.0,1.0,0.00034511942806759733,-0.00034511942806759733,E0,fcc,-2.7175222921 +1052,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,24.0,1.0,0.007594776997651381,0.007594776997651381,E0,fcc,-2.7177380613 +1053,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,-2.71753167082976,6.27806621101497e-07,26.0,1.0,0.004843868855452588,0.004843868855452588,E0,fcc,-2.7176633045000003 +0,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +1,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +2,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +3,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +4,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +5,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +6,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +7,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +8,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +9,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +10,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +11,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +12,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +13,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +14,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +15,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +16,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +17,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +18,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +19,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +20,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +21,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +22,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +23,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +24,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +25,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +26,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +27,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +28,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +29,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +30,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +31,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +32,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +33,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +34,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +35,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +36,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +37,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +38,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +39,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +40,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +41,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +42,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +43,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +44,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +45,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +46,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +47,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +48,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +49,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +50,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +51,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +52,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +53,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +54,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +55,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +56,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +57,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +58,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +59,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +60,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +61,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +62,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +63,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +64,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +65,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +66,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +67,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +68,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +69,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +70,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +71,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +72,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +73,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +74,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +75,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +76,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +77,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +78,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +79,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +80,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +81,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +82,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +83,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +84,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +85,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +86,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +87,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +88,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +89,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +90,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +91,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +92,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +93,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +94,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +95,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +96,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +97,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +98,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +99,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +100,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +101,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +102,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +103,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +104,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +105,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +106,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +107,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +108,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +109,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +110,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +111,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +112,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +113,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +114,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +115,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +116,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +117,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +118,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +119,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +120,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +121,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +122,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +123,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +124,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +125,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +126,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +127,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +128,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +129,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +130,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +131,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +132,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +133,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +134,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +135,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +136,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +137,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +138,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +139,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +140,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +141,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +142,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +143,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +144,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +145,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +146,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +147,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +148,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +149,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +150,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +151,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +152,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +153,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +154,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +155,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +156,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +157,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +158,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +159,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +160,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +161,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +162,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +163,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +164,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +165,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +166,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +167,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +168,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +169,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +170,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +171,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +172,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +173,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +174,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +175,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +176,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +177,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +178,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +179,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +180,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +181,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +182,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +183,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +184,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +185,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +186,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +187,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +188,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +189,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +190,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +191,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +192,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +193,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +194,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +195,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +196,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +197,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +198,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +199,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +200,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +201,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +202,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +203,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +204,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +205,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +206,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +207,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +208,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +209,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +210,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +211,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +212,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +213,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +214,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +215,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +216,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +217,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +218,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +219,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +220,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +221,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +222,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +223,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +224,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +225,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +226,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +227,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +228,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +229,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +230,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +231,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +232,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +233,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +234,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +235,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +236,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +237,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +238,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +239,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +240,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +241,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +242,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +243,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +244,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +245,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +246,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +247,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +248,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +249,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +250,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +251,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +252,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +253,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +254,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +255,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +256,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +257,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +258,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +259,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +260,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +261,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +262,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +263,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +264,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +265,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +266,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +267,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +268,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +269,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +270,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +271,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +272,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +273,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +274,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +275,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +276,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +277,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +278,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +279,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +280,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +281,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +282,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +283,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +284,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +285,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +286,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +287,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +288,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +289,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +290,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +291,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +292,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +293,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +294,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +295,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +296,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +297,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +298,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +299,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +300,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +301,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +302,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +303,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +304,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +305,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +306,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +307,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +308,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +309,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +310,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +311,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +312,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +313,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +314,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +315,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +316,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +317,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +318,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +319,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +320,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +321,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +322,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +323,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +324,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +325,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +326,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +327,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +328,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +329,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +330,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +331,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +332,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +333,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +334,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +335,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +336,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +337,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +338,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +339,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +340,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +341,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +342,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +343,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +344,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +345,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +346,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +347,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +348,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +349,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +350,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +351,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +352,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +353,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +354,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +355,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +356,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +357,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +358,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +359,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +360,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +361,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +362,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +363,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +364,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +365,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +366,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +367,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +368,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +369,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +370,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +371,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +372,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +373,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +374,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +375,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +376,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +377,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +378,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +379,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +380,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +381,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +382,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +383,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +384,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +385,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +386,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +387,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +388,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +389,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +390,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +391,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +392,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +393,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +394,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +395,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +396,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +397,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +398,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +399,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +400,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +401,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +402,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +403,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +404,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +405,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +406,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +407,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +408,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +409,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +410,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +411,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +412,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +413,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +414,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +415,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +416,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +417,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +418,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +419,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +420,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +421,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +422,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +423,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +424,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +425,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +426,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +427,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +428,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +429,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +430,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +431,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +432,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +433,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +434,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +435,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +436,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +437,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +438,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +439,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +440,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +441,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +442,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +443,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +444,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +445,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +446,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +447,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +448,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +449,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +450,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +451,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +452,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +453,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +454,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +455,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +456,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +457,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +458,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +459,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +460,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +461,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +462,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +463,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +464,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +465,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +466,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +467,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +468,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +469,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +470,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +471,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +472,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +473,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +474,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +475,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +476,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +477,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +478,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +479,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +480,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +481,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +482,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +483,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +484,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +485,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +486,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +487,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +488,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +489,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +490,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +491,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +492,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +493,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +494,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +495,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +496,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +497,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +498,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +499,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +500,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +501,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +502,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +503,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +504,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +505,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +506,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +507,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +508,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +509,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +510,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +511,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +512,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +513,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +514,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +515,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +516,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +517,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +518,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +519,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +520,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +521,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +522,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +523,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +524,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +525,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +526,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +527,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +528,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +529,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +530,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +531,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +532,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +533,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +534,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +535,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +536,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +537,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +538,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +539,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +540,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +541,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +542,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +543,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +544,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +545,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +546,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +547,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +548,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +549,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +550,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +551,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +552,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +553,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +554,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +555,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +556,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +557,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +558,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +559,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +560,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +561,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +562,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +563,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +564,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +565,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +566,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +567,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +568,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +569,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +570,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +571,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +572,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +573,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +574,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +575,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +576,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +577,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +578,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +579,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +580,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +581,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +582,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +583,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +584,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +585,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +586,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +587,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +588,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +589,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +590,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +591,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +592,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +593,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +594,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +595,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +596,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +597,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +598,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +599,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +600,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +601,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +602,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +603,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +604,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +605,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +606,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +607,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +608,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +609,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +610,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +611,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +612,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +613,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +614,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +615,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +616,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +617,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +618,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +619,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +620,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +621,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +622,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +623,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +624,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +625,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +626,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +627,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +628,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +629,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +630,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +631,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +632,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +633,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +634,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +635,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +636,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +637,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +638,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +639,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +640,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +641,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +642,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +643,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +644,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +645,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +646,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +647,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +648,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +649,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +650,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +651,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +652,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +653,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +654,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +655,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +656,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +657,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +658,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +659,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +660,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +661,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +662,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +663,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +664,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +665,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +666,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +667,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +668,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +669,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +670,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +671,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +672,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +673,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +674,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +675,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +676,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +677,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +678,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +679,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +680,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +681,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +682,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +683,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +684,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +685,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +686,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +687,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +688,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +689,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +690,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +691,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +692,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +693,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +694,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +695,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +696,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +697,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +698,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +699,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +700,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +701,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +702,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +703,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +704,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +705,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +706,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +707,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +708,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +709,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +710,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +711,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +712,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +713,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +714,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +715,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +716,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +717,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +718,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +719,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +720,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +721,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +722,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +723,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +724,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +725,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +726,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +727,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +728,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +729,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +730,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +731,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +732,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +733,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +734,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +735,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +736,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +737,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +738,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +739,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +740,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +741,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +742,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +743,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +744,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +745,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +746,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +747,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +748,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +749,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +750,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +751,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +752,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +753,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +754,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +755,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +756,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +757,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +758,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +759,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +760,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +761,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +762,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +763,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +764,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +765,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +766,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +767,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +768,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +769,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +770,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +771,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +772,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +773,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +774,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +775,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +776,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +777,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +778,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +779,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +780,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +781,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +782,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +783,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +784,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +785,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +786,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +787,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +788,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +789,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +790,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +791,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +792,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +793,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +794,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +795,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +796,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +797,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +798,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +799,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +800,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +801,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +802,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +803,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +804,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +805,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +806,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +807,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +808,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +809,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +810,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +811,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +812,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +813,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +814,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +815,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +816,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +817,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +818,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +819,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +820,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +821,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +822,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +823,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +824,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +825,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +826,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +827,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +828,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +829,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +830,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +831,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +832,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +833,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +834,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +835,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +836,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +837,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +838,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +839,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +840,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +841,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +842,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +843,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +844,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +845,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +846,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +847,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +848,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +849,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +850,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +851,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +852,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +853,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +854,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +855,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +856,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +857,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +858,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +859,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +860,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +861,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +862,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +863,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +864,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +865,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +866,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +867,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +868,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +869,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +870,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +871,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +872,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +873,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +874,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +875,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +876,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +877,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +878,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +879,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +880,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +881,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +882,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +883,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +884,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +885,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +886,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +887,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +888,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +889,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +890,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +891,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +892,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +893,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +894,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +895,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +896,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +897,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +898,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +899,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +900,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +901,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +902,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +903,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +904,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +905,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +906,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +907,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +908,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +909,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +910,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +911,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +912,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +913,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +914,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +915,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +916,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +917,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +918,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +919,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +920,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +921,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +922,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +923,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +924,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +925,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +926,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +927,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +928,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +929,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +930,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +931,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +932,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +933,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +934,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +935,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +936,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +937,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +938,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +939,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +940,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +941,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +942,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +943,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +944,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +945,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +946,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +947,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +948,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +949,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +950,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +951,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +952,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +953,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +954,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +955,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +956,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +957,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +958,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +959,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +960,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +961,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +962,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +963,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +964,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +965,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +966,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +967,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +968,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +969,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +970,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +971,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +972,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +973,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +974,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +975,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +976,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +977,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +978,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +979,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +980,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +981,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +982,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +983,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +984,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +985,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +986,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +987,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +988,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +989,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +990,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +991,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +992,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +993,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +994,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +995,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +996,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +997,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +998,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +999,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +1000,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +1001,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +1002,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +1003,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +1004,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +1005,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +1006,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +1007,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +1008,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +1009,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +1010,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +1011,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +1012,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +1013,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +1014,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +1015,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +1016,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +1017,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +1018,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,4.0,1.0,15.179691943881286,15.179691943881286,dB,fcc,6.6679712359000005 +1019,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,6.0,1.0,6.905179575156702,6.905179575156702,dB,fcc,6.1889439913 +1020,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,8.0,1.0,2.7484669176902994,2.7484669176902994,dB,fcc,5.948303996799999 +1021,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,10.0,1.0,1.0176837825463136,1.0176837825463136,dB,fcc,5.8481056722 +1022,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,12.0,1.0,6.052875452685545,-6.052875452685545,dB,fcc,5.4387775623 +1023,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,14.0,1.0,0.5987333001388224,-0.5987333001388224,dB,fcc,5.754528215700001 +1024,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,16.0,1.0,2.423259378204562,-2.423259378204562,dB,fcc,5.648902934 +1025,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +1026,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +1027,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,18.0,1.0,0.26102394670023465,-0.26102394670023465,dB,fcc,5.774078851900001 +1028,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +1029,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +1030,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +1031,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,28.0,1.0,0.2719905862015909,-0.2719905862015909,dB,fcc,5.7734439723 +1032,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,30.0,1.0,0.37676591588437774,0.37676591588437774,dB,fcc,5.811001719 +1033,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,32.0,1.0,0.3101780233174073,-0.3101780233174073,dB,fcc,5.771233229 +1034,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,34.0,1.0,1.47041154855012,-1.47041154855012,dB,fcc,5.7040651055 +1035,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,36.0,1.0,0.5919640474737334,-0.5919640474737334,dB,fcc,5.7549201006 +1036,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,38.0,1.0,0.4034888562877482,0.4034888562877482,dB,fcc,5.8125487608 +1037,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,40.0,1.0,0.022762949763201205,0.022762949763201205,dB,fcc,5.790507814600001 +1038,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,20.0,1.0,0.08889910439286271,-0.08889910439286271,dB,fcc,5.7840434861 +1039,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,42.0,1.0,0.1321637031249515,0.1321637031249515,dB,fcc,5.7968412321 +1040,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,44.0,1.0,0.1382711182334935,-0.1382711182334935,dB,fcc,5.7811852464 +1041,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,46.0,1.0,0.3724788550181152,0.3724788550181152,dB,fcc,5.8107535329 +1042,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,48.0,1.0,0.3693003286088624,-0.3693003286088624,dB,fcc,5.7678105264 +1043,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,50.0,1.0,0.054403745082536564,-0.054403745082536564,dB,fcc,5.786040487999999 +1044,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,52.0,1.0,0.0017646063866134445,0.0017646063866134445,dB,fcc,5.7892921806 +1045,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,54.0,1.0,0.02285564148652499,0.02285564148652499,dB,fcc,5.7905131807000005 +1046,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,56.0,1.0,0.2795184320345939,-0.2795184320345939,dB,fcc,5.773008171 +1047,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,58.0,1.0,0.17971048004367002,-0.17971048004367002,dB,fcc,5.778786243 +1048,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,60.0,1.0,0.20315484435596826,-0.20315484435596826,dB,fcc,5.777429004199999 +1049,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,22.0,1.0,0.07486632957279203,-0.07486632957279203,dB,fcc,5.7848558701 +1050,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,62.0,1.0,0.15635250836627296,0.15635250836627296,dB,fcc,5.798241568 +1051,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,64.0,1.0,0.025643360762014882,-0.025643360762014882,dB,fcc,5.7877054813 +1052,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,24.0,1.0,0.2757511974942113,0.2757511974942113,dB,fcc,5.805153785 +1053,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,5.7891900241831,0.0006582824537787557,26.0,1.0,0.5025438059826809,-0.5025438059826809,dB,fcc,5.7600968083 +0,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +1,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +2,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +3,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +4,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +5,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +6,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +7,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +8,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +9,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +10,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +11,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +12,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +13,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +14,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +15,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +16,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +17,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +18,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +19,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +20,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +21,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +22,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +23,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +24,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +25,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +26,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +27,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +28,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +29,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +30,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +31,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +32,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +33,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +34,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +35,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +36,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +37,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +38,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +39,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +40,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +41,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +42,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +43,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +44,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +45,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +46,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +47,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +48,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +49,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +50,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +51,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +52,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +53,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +54,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +55,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +56,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +57,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +58,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +59,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +60,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +61,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +62,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +63,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +64,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +65,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +66,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +67,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +68,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +69,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +70,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +71,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +72,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +73,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +74,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +75,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +76,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +77,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +78,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +79,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +80,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +81,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +82,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +83,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +84,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +85,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +86,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +87,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +88,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +89,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +90,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +91,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +92,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +93,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +94,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +95,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +96,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +97,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +98,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +99,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +100,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +101,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +102,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +103,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +104,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +105,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +106,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +107,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +108,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +109,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +110,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +111,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +112,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +113,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +114,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +115,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +116,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +117,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +118,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +119,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +120,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +121,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +122,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +123,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +124,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +125,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +126,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +127,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +128,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +129,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +130,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +131,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +132,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +133,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +134,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +135,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +136,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +137,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +138,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +139,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +140,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +141,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +142,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +143,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +144,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +145,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +146,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +147,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +148,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +149,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +150,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +151,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +152,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +153,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +154,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +155,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +156,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +157,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +158,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +159,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +160,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +161,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +162,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +163,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +164,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +165,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +166,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +167,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +168,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +169,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +170,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +171,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +172,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +173,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +174,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +175,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +176,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +177,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +178,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +179,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +180,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +181,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +182,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +183,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +184,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +185,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +186,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +187,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +188,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +189,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +190,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +191,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +192,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +193,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +194,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +195,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +196,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +197,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +198,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +199,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +200,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +201,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +202,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +203,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +204,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +205,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +206,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +207,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +208,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +209,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +210,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +211,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +212,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +213,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +214,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +215,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +216,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +217,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +218,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +219,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +220,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +221,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +222,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +223,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +224,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +225,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +226,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +227,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +228,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +229,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +230,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +231,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +232,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +233,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +234,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +235,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +236,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +237,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +238,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +239,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +240,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +241,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +242,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +243,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +244,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +245,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +246,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +247,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +248,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +249,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +250,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +251,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +252,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +253,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +254,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +255,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +256,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +257,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +258,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +259,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +260,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +261,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +262,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +263,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +264,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +265,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +266,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +267,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +268,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +269,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +270,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +271,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +272,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +273,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +274,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +275,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +276,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +277,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +278,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +279,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +280,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +281,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +282,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +283,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +284,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +285,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +286,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +287,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +288,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +289,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +290,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +291,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +292,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +293,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +294,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +295,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +296,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +297,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +298,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +299,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +300,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +301,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +302,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +303,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +304,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +305,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +306,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +307,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +308,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +309,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +310,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +311,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +312,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +313,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +314,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +315,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +316,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +317,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +318,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +319,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +320,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +321,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +322,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +323,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +324,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +325,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +326,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +327,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +328,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +329,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +330,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +331,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +332,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +333,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +334,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +335,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +336,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +337,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +338,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +339,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +340,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +341,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +342,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +343,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +344,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +345,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +346,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +347,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +348,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +349,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +350,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +351,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +352,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +353,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +354,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +355,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +356,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +357,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +358,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +359,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +360,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +361,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +362,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +363,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +364,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +365,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +366,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +367,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +368,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +369,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +370,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +371,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +372,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +373,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +374,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +375,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +376,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +377,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +378,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +379,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +380,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +381,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +382,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +383,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +384,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +385,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +386,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +387,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +388,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +389,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +390,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +391,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +392,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +393,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +394,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +395,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +396,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +397,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +398,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +399,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +400,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +401,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +402,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +403,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +404,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +405,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +406,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +407,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +408,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +409,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +410,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +411,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +412,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +413,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +414,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +415,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +416,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +417,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +418,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +419,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +420,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +421,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +422,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +423,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +424,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +425,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +426,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +427,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +428,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +429,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +430,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +431,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +432,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +433,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +434,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +435,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +436,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +437,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +438,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +439,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +440,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +441,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +442,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +443,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +444,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +445,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +446,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +447,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +448,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +449,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +450,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +451,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +452,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +453,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +454,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +455,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +456,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +457,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +458,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +459,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +460,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +461,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +462,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +463,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +464,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +465,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +466,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +467,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +468,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +469,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +470,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +471,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +472,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +473,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +474,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +475,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +476,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +477,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +478,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +479,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +480,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +481,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +482,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +483,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +484,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +485,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +486,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +487,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +488,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +489,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +490,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +491,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +492,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +493,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +494,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +495,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +496,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +497,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +498,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +499,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +500,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +501,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +502,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +503,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +504,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +505,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +506,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +507,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +508,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +509,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +510,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +511,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +512,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +513,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +514,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +515,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +516,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +517,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +518,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +519,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +520,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +521,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +522,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +523,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +524,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +525,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +526,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +527,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +528,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +529,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +530,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +531,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +532,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +533,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +534,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +535,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +536,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +537,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +538,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +539,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +540,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +541,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +542,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +543,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +544,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +545,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +546,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +547,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +548,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +549,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +550,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +551,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +552,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +553,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +554,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +555,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +556,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +557,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +558,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +559,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +560,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +561,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +562,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +563,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +564,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +565,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +566,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +567,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +568,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +569,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +570,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +571,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +572,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +573,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +574,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +575,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +576,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +577,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +578,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +579,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +580,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +581,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +582,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +583,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +584,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +585,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +586,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +587,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +588,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +589,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +590,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +591,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +592,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +593,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +594,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +595,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +596,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +597,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +598,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +599,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +600,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +601,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +602,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +603,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +604,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +605,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +606,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +607,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +608,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +609,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +610,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +611,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +612,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +613,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +614,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +615,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +616,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +617,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +618,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +619,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +620,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +621,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +622,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +623,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +624,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +625,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +626,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +627,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +628,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +629,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +630,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +631,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +632,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +633,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +634,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +635,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +636,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +637,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +638,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +639,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +640,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +641,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +642,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +643,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +644,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +645,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +646,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +647,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +648,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +649,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +650,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +651,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +652,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +653,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +654,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +655,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +656,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +657,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +658,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +659,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +660,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +661,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +662,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +663,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +664,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +665,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +666,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +667,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +668,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +669,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +670,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +671,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +672,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +673,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +674,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +675,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +676,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +677,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +678,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +679,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +680,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +681,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +682,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +683,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +684,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +685,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +686,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +687,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +688,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +689,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +690,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +691,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +692,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +693,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +694,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +695,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +696,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +697,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +698,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +699,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +700,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +701,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +702,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +703,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +704,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +705,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +706,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +707,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +708,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +709,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +710,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +711,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +712,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +713,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +714,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +715,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +716,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +717,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +718,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +719,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +720,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +721,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +722,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +723,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +724,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +725,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +726,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +727,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +728,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +729,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +730,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +731,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +732,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +733,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +734,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +735,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +736,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +737,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +738,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +739,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +740,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +741,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +742,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +743,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +744,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +745,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +746,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +747,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +748,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +749,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +750,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +751,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +752,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +753,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +754,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +755,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +756,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +757,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +758,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +759,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +760,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +761,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +762,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +763,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +764,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +765,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +766,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +767,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +768,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +769,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +770,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +771,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +772,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +773,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +774,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +775,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +776,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +777,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +778,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +779,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +780,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +781,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +782,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +783,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +784,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +785,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +786,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +787,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +788,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +789,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +790,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +791,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +792,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +793,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +794,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +795,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +796,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +797,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +798,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +799,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +800,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +801,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +802,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +803,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +804,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +805,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +806,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +807,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +808,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +809,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +810,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +811,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +812,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +813,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +814,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +815,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +816,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +817,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +818,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +819,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +820,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +821,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +822,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +823,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +824,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +825,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +826,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +827,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +828,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +829,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +830,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +831,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +832,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +833,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +834,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +835,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +836,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +837,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +838,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +839,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +840,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +841,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +842,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +843,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +844,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +845,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +846,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +847,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +848,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +849,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +850,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +851,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +852,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +853,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +854,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +855,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +856,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +857,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +858,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +859,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +860,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +861,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +862,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +863,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +864,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +865,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +866,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +867,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +868,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +869,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +870,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +871,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +872,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +873,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +874,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +875,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +876,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +877,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +878,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +879,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +880,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +881,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +882,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +883,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +884,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +885,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +886,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +887,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +888,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +889,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +890,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +891,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +892,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +893,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +894,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +895,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +896,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +897,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +898,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +899,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +900,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +901,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +902,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +903,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +904,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +905,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +906,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +907,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +908,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +909,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +910,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +911,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +912,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +913,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +914,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +915,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +916,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +917,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +918,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +919,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +920,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +921,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +922,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +923,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +924,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +925,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +926,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +927,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +928,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +929,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +930,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +931,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +932,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +933,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +934,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +935,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +936,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +937,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +938,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +939,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +940,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +941,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +942,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +943,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +944,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +945,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +946,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +947,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +948,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +949,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +950,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +951,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +952,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +953,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +954,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +955,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +956,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +957,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +958,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +959,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +960,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +961,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +962,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +963,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +964,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +965,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +966,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +967,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +968,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +969,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +970,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +971,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +972,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +973,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +974,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +975,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +976,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +977,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +978,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +979,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +980,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +981,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +982,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +983,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +984,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +985,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +986,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +987,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +988,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +989,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +990,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +991,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +992,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +993,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +994,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +995,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +996,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +997,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +998,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +999,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +1000,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +1001,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +1002,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +1003,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +1004,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +1005,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +1006,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +1007,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +1008,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +1009,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +1010,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +1011,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +1012,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +1013,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +1014,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +1015,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +1016,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +1017,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +1018,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,4.0,1.0,3.1601311072903906,3.1601311072903906,v0,fcc,18.5039823399 +1019,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,6.0,1.0,0.32931673200910033,0.32931673200910033,v0,fcc,17.9962150596 +1020,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,8.0,1.0,0.037975220947975286,0.037975220947975286,v0,fcc,17.9439567102 +1021,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,10.0,1.0,0.08329593202428069,-0.08329593202428069,v0,fcc,17.9222041276 +1022,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,12.0,1.0,0.018106631976282192,-0.018106631976282192,v0,fcc,17.9338972269 +1023,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +1024,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,14.0,1.0,0.017454055557153708,0.017454055557153708,v0,fcc,17.940275799000002 +1025,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,16.0,1.0,0.00046932072642163586,-0.00046932072642163586,v0,fcc,17.937060857 +1026,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,18.0,1.0,0.0015933648301772385,0.0015933648301772385,v0,fcc,17.9374308439 +1027,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +1028,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +1029,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +1030,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 +1031,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,28.0,1.0,0.0048469031023179315,-0.0048469031023179315,v0,fcc,17.9362756437 +1032,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,30.0,1.0,0.0032734866005600933,-0.0032734866005600933,v0,fcc,17.9365578697 +1033,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,32.0,1.0,0.005581379078910308,0.005581379078910308,v0,fcc,17.9381461798 +1034,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,20.0,1.0,0.006086003859471778,-0.006086003859471778,v0,fcc,17.9360533844 +1035,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,34.0,1.0,0.008035771341576212,0.008035771341576212,v0,fcc,17.9385864277 +1036,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,36.0,1.0,0.011006212840594234,0.011006212840594234,v0,fcc,17.9391192401 +1037,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,38.0,1.0,0.00815943260400772,0.00815943260400772,v0,fcc,17.938608609 +1038,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,40.0,1.0,0.008529631428028102,0.008529631428028102,v0,fcc,17.9386750121 +1039,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,42.0,1.0,0.006729686122990342,0.006729686122990342,v0,fcc,17.9383521533 +1040,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,44.0,1.0,0.0065679418769782035,0.0065679418769782035,v0,fcc,17.938323140999998 +1041,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,46.0,1.0,0.003036496384458558,0.003036496384458558,v0,fcc,17.937689700500005 +1042,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,48.0,1.0,0.004797928314087909,0.004797928314087909,v0,fcc,17.9380056511 +1043,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,50.0,1.0,0.002849033998836657,0.002849033998836657,v0,fcc,17.9376560751 +1044,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,52.0,1.0,0.0019131827269104227,0.0019131827269104227,v0,fcc,17.9374882101 +1045,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,22.0,1.0,0.006605656233338414,-0.006605656233338414,v0,fcc,17.935960173599998 +1046,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,54.0,1.0,0.001944079505567053,0.001944079505567053,v0,fcc,17.9374937521 +1047,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,56.0,1.0,0.0018451462586196981,0.0018451462586196981,v0,fcc,17.937476006300002 +1048,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,58.0,1.0,0.0010921791632292576,0.0010921791632292576,v0,fcc,17.9373409455 +1049,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,60.0,1.0,0.0014218408784449552,0.0014218408784449552,v0,fcc,17.9374000774 +1050,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,62.0,1.0,0.0007630309076445919,0.0007630309076445919,v0,fcc,17.9372819057 +1051,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,64.0,1.0,0.0018611276201421039,0.0018611276201421039,v0,fcc,17.937478872899998 +1052,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,24.0,1.0,0.006789267950394586,-0.006789267950394586,v0,fcc,17.9359272389 +1053,TetraBloechl,allKp_without_spin,VASP,Ag,PBE,17.9371450397394,1.09762923778523e-05,26.0,1.0,0.00309564447502082,-0.00309564447502082,v0,fcc,17.9365897695 diff --git a/benchmark-view/crossfilter_app/main.py b/benchmark-view/crossfilter_app/main.py index 3291f7a..31de912 100644 --- a/benchmark-view/crossfilter_app/main.py +++ b/benchmark-view/crossfilter_app/main.py @@ -35,7 +35,7 @@ #df.loc[df.mfr=='vw', 'mfr'] = 'volkswagen' #del df['name'] -df_obs = pd.read_csv('./crossfilter_app/Data/main_with_precs_v4.csv') +df_obs = pd.read_csv('./crossfilter_app/Data/Data.csv') print ('read df_obs') # single reference standard this can be an on request # basis input as well