From 7a7b8d3d2fe7f4f403bba671d5b12ef0261a63ce Mon Sep 17 00:00:00 2001 From: zhaoli2023 <43864970+Zhaoli2042@users.noreply.github.com> Date: Thu, 1 Aug 2024 20:26:46 -0400 Subject: [PATCH] Delete Input directory (everything is in Examples/) --- Input/667.cif | 229 --- Input/CO2-original.def | 23 - Input/CO2.def | 23 - Input/Empty-Box.cif | 36 - Input/MFI-2x2x2-P1.cif | 2342 ---------------------------- Input/MFI_SI.cif | 89 -- Input/NU-1000-FF-Cl.cif | 604 ------- Input/Ow.def | 16 - Input/SIMPLE-Box.cif | 48 - Input/TIP4P.def | 25 - Input/ethane.def | 21 - Input/force_field_mixing_rules.def | 23 - Input/methane.def | 18 - Input/mps_run | 16 - Input/propane.def | 23 - Input/pseudo_atoms.def | 17 - Input/readme | 5 - Input/simulation.input | 48 - Input/start_as_root.sh | 10 - Input/stop_as_root.sh | 6 - 20 files changed, 3622 deletions(-) delete mode 100644 Input/667.cif delete mode 100644 Input/CO2-original.def delete mode 100644 Input/CO2.def delete mode 100644 Input/Empty-Box.cif delete mode 100644 Input/MFI-2x2x2-P1.cif delete mode 100644 Input/MFI_SI.cif delete mode 100644 Input/NU-1000-FF-Cl.cif delete mode 100644 Input/Ow.def delete mode 100644 Input/SIMPLE-Box.cif delete mode 100644 Input/TIP4P.def delete mode 100644 Input/ethane.def delete mode 100644 Input/force_field_mixing_rules.def delete mode 100644 Input/methane.def delete mode 100644 Input/mps_run delete mode 100644 Input/propane.def delete mode 100644 Input/pseudo_atoms.def delete mode 100644 Input/readme delete mode 100644 Input/simulation.input delete mode 100644 Input/start_as_root.sh delete mode 100644 Input/stop_as_root.sh diff --git a/Input/667.cif b/Input/667.cif deleted file mode 100644 index fda7283..0000000 --- a/Input/667.cif +++ /dev/null @@ -1,229 +0,0 @@ -data_POSCAR - _audit_creation_date 2014-09-24 - _audit_creation_method 'ToBaCCo' - _symmetry_space_group_name_H-M 'P1' - _symmetry_Int_Tables_number 1 - _symmetry_cell_setting triclinic - loop_ - _symmetry_equiv_pos_as_xyz - x,y,z -_cell_length_a 30.6926 -_cell_length_b 30.5613 -_cell_length_c 30.5598 -_cell_angle_alpha 90.002600 -_cell_angle_beta 89.912100 -_cell_angle_gamma 89.920700 -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z -C1 C 0.18613 1.24339 0.18676 - C2 C 0.16704 1.22512 0.22425 - C3 C 0.18530 1.18772 0.24353 - C4 C 0.22280 1.16873 0.22536 - C5 C 0.24191 1.18695 0.18791 - C6 C 0.22362 1.22431 0.16868 - H7 H 0.13752 1.23935 0.23779 - H8 H 0.23654 1.13929 0.23966 - H9 H 0.23800 1.23783 0.13917 - C10 C 0.81438 0.75527 0.18676 - C11 C 0.77684 0.77367 0.16817 - C12 C 0.75792 0.81103 0.18682 - C13 C 0.77642 0.82992 0.22420 - C14 C 0.81392 0.81159 0.24283 - C15 C 0.83282 0.77423 0.22417 - H16 H 0.76296 0.75963 0.13872 - H17 H 0.76230 0.85936 0.23811 - H18 H 0.86236 0.76062 0.23816 - C19 C 0.81358 1.24337 -0.18626 - C20 C 0.83204 1.22456 -0.22383 - C21 C 0.81324 1.18719 -0.24252 - C22 C 0.77584 1.16875 -0.22369 - C23 C 0.75737 1.18752 -0.18616 - C24 C 0.77618 1.22485 -0.16752 - H25 H 0.86149 1.23837 -0.23787 - H26 H 0.76170 1.13933 -0.23754 - H27 H 0.76229 1.23878 -0.13795 - C28 C 0.18670 0.75790 -0.18897 - C29 C 0.16809 0.77696 -0.22623 - C30 C 0.18671 0.81456 -0.24470 - C31 C 0.22411 0.83292 -0.22592 - C32 C 0.24274 0.81388 -0.18866 - C33 C 0.22407 0.77632 -0.17026 - H34 H 0.13865 0.76314 -0.24013 - H35 H 0.23813 0.86251 -0.23958 - H36 H 0.23795 0.76210 -0.14090 - C37 C 0.56650 1.05989 -0.01178 - H38 H 0.56707 1.05956 0.02362 - C39 C 0.59673 1.08498 -0.03490 - H40 H 0.62060 1.10421 -0.01731 - C41 C 0.53574 1.03395 -0.07805 - H42 H 0.51262 1.01325 -0.09473 - C43 C 0.56546 1.05858 -0.10246 - H44 H 0.56488 1.05706 -0.13787 - N45 N 0.53676 1.03512 -0.03352 - C46 C 0.43340 1.01179 0.06161 - H47 H 0.43281 0.97640 0.06136 - C48 C 0.40312 1.03497 0.08667 - H49 H 0.37919 1.01743 0.10595 - C50 C 0.46421 1.07800 0.03549 - H51 H 0.48737 1.09463 0.01471 - C52 C 0.43445 1.10246 0.06008 - H53 H 0.43502 1.13787 0.05846 - Zn54 Zn 0.49996 0.99918 0.00073 - N55 N 0.46318 1.03348 0.03675 - C56 C 0.53567 0.96432 0.07943 - N57 N 0.53669 0.96311 0.03490 - C58 C 0.56644 0.93825 0.01309 - C59 C 0.59669 0.91314 0.03614 - C60 C 0.56541 0.93968 0.10377 - C61 C 0.43349 0.98692 -0.06004 - C62 C 0.40329 0.96392 -0.08519 - C63 C 0.43452 0.89624 -0.05883 - C64 C 0.46421 0.92052 -0.03415 - N65 N 0.46320 0.96505 -0.03526 - H66 H 0.51253 0.98510 0.09615 - H67 H 0.56701 0.93855 -0.02231 - H68 H 0.62060 0.89386 0.01849 - H69 H 0.56485 0.94125 0.13918 - H70 H 0.43293 1.02231 -0.05967 - H71 H 0.37945 0.98161 -0.10443 - H72 H 0.43509 0.86082 -0.05736 - H73 H 0.48731 0.90376 -0.01344 - C74 C 0.40351 1.08071 0.08570 - C75 C 0.59633 1.08414 -0.08064 - C76 C 0.40368 0.91818 -0.08440 - C77 C 0.59632 0.91405 0.08188 - C78 C -0.01219 0.56623 1.05987 - H79 H 0.02305 0.56688 1.05963 - C80 C -0.03537 0.59654 1.08496 - H81 H -0.01797 0.62055 1.10426 - C82 C -0.07802 0.53519 1.03377 - H83 H -0.09450 0.51191 1.01300 - C84 C -0.10247 0.56498 1.05838 - H85 H -0.13772 0.56431 1.05680 - N86 N -0.03369 0.53630 1.03503 - C87 C 0.06126 0.43259 1.01199 - H88 H 0.06116 0.43192 0.97659 - C89 C 0.08618 0.40229 1.03527 - H90 H 0.10551 0.37826 1.01779 - C91 C 0.03492 0.46363 1.07811 - H92 H 0.01412 0.48688 1.09466 - C93 C 0.05936 0.43385 1.10266 - H94 H 0.05761 0.43451 1.13806 - Zn95 Zn 0.00062 0.49935 0.99918 - N96 N 0.03637 0.46249 1.03359 - C97 C 0.07912 0.53522 0.96454 - N98 N 0.03479 0.53624 0.96323 - C99 C 0.01316 0.56608 0.93833 - C100 C 0.03621 0.59643 0.91325 - C101 C 0.10345 0.56506 0.93994 - C102 C -0.05977 0.43251 0.98665 - C103 C -0.08471 0.40219 0.96352 - C104 C -0.05819 0.43358 0.89597 - C105 C -0.03371 0.46339 0.92037 - N106 N -0.03502 0.46236 0.96490 - H107 H 0.09569 0.51202 0.98536 - H108 H -0.02208 0.56666 0.93854 - H109 H 0.01872 0.62039 0.89392 - H110 H 0.13870 0.56449 0.94158 - H111 H -0.05956 0.43194 1.02204 - H112 H -0.10395 0.37824 0.98112 - H113 H -0.05658 0.43417 0.86056 - H114 H -0.01303 0.48661 0.90370 - C115 C 0.08504 0.40279 1.08100 - C116 C -0.08090 0.59603 1.08403 - C117 C -0.08375 0.40260 0.91779 - C118 C 0.08175 0.59605 0.91425 - C119 C 1.06003 -0.01125 0.56690 - H120 H 1.05975 0.02414 0.56758 - C121 C 1.08509 -0.03448 0.59710 - H122 H 1.10433 -0.01698 0.62107 - C123 C 1.03405 -0.07742 0.53589 - H124 H 1.01335 -0.09401 0.51267 - C125 C 1.05863 -0.10192 0.56557 - H126 H 1.05709 -0.13733 0.56488 - N127 N 1.03526 -0.03289 0.53704 - C128 C 1.01194 0.06234 0.43346 - H129 H 0.97670 0.06216 0.43292 - C130 C 1.03500 0.08739 0.40308 - H131 H 1.01751 0.10673 0.37912 - C132 C 1.07789 0.03607 0.46425 - H133 H 1.09446 0.01524 0.48744 - C134 C 1.10222 0.06063 0.43439 - H135 H 1.13748 0.05895 0.43491 - Zn136 Zn 0.99944 0.00148 0.50023 - N137 N 1.03356 0.03742 0.46328 - C138 C 0.96488 0.08027 0.53628 - N139 N 0.96365 0.03575 0.53727 - C140 C 0.93894 0.01401 0.56718 - C141 C 0.91399 0.03714 0.59763 - C142 C 0.94040 0.10468 0.56621 - C143 C 0.98697 -0.05923 0.43339 - C144 C 0.96396 -0.08439 0.40314 - C145 C 0.89669 -0.05792 0.43479 - C146 C 0.92098 -0.03323 0.46452 - N147 N 0.96531 -0.03441 0.46334 - H148 H 0.98554 0.09694 0.51301 - H149 H 0.93921 -0.02138 0.56773 - H150 H 0.89481 0.01955 0.62165 - H151 H 0.94198 0.14009 0.56566 - H152 H 1.02222 -0.05892 0.43269 - H153 H 0.98149 -0.10368 0.37912 - H154 H 0.86143 -0.05642 0.43552 - H155 H 0.90437 -0.01249 0.48782 - C156 C 1.08054 0.08634 0.40341 - C157 C 1.08421 -0.08022 0.59656 - C158 C 0.91842 -0.08356 0.40373 - C159 C 0.91491 0.08288 0.59728 - C160 C 0.16676 0.27797 1.16641 - C161 C 0.14902 0.30784 1.14779 - C162 C 0.12750 0.34187 1.12526 - C163 C 0.10849 0.37011 1.10541 - C164 C -0.16558 0.72071 1.16697 - C165 C -0.14720 0.69086 1.14889 - C166 C -0.12490 0.65686 1.12701 - C167 C -0.10519 0.62866 1.10774 - C168 C -0.16656 0.27793 0.83356 - C169 C -0.14844 0.30778 0.85178 - C170 C -0.12658 0.34177 0.87394 - C171 C -0.10736 0.36997 0.89356 - C172 C 0.16580 0.72117 0.83172 - C173 C 0.14759 0.69121 0.84969 - C174 C 0.12546 0.65708 0.87145 - C175 C 0.10589 0.62878 0.89063 - C176 C 1.16514 0.16833 0.27821 - C177 C 1.14670 0.15055 0.30817 - C178 C 1.12438 0.12896 0.34231 - C179 C 1.10472 0.10988 0.37064 - C180 C 1.16698 -0.16527 0.72085 - C181 C 1.14895 -0.14678 0.69109 - C182 C 1.12712 -0.12436 0.65720 - C183 C 1.10788 -0.10457 0.62909 - C184 C 0.83464 -0.16725 0.27936 - C185 C 0.85275 -0.14893 0.30914 - C186 C 0.87479 -0.12683 0.34306 - C187 C 0.89431 -0.10740 0.37119 - C188 C 0.83280 0.16726 0.72272 - C189 C 0.85068 0.14897 0.69269 - C190 C 0.87233 0.12675 0.65848 - C191 C 0.89141 0.10711 0.63010 - C192 C 0.27857 1.16567 0.16755 - C193 C 0.30847 1.14717 0.14982 - C194 C 0.34254 1.12477 0.12828 - C195 C 0.37081 1.10501 0.10923 - C196 C 0.72082 1.16680 -0.16512 - C197 C 0.69102 1.14881 -0.14679 - C198 C 0.65707 1.12702 -0.12454 - C199 C 0.62891 1.10780 -0.10488 - C200 C 0.27927 0.83454 -0.16767 - C201 C 0.30907 0.85260 -0.14948 - C202 C 0.34300 0.87460 -0.12750 - C203 C 0.37114 0.89409 -0.10817 - C204 C 0.72124 0.83164 0.16594 - C205 C 0.69132 0.84956 0.14773 - C206 C 0.65724 0.87127 0.12560 - C207 C 0.62899 0.89043 0.10603 - diff --git a/Input/CO2-original.def b/Input/CO2-original.def deleted file mode 100644 index f187b1d..0000000 --- a/Input/CO2-original.def +++ /dev/null @@ -1,23 +0,0 @@ -# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-] -304.1282 -7377300.0 -0.22394 -#Number Of Atoms - 3 -# Number of groups -1 -# CO2-group -rigid -# number of atoms -3 -# atomic positions -0 O_co2 0.0 0.0 1.149 -1 C_co2 0.0 0.0 0.0 -2 O_co2 0.0 0.0 -1.149 -# CC S BD B UB IB T ImpT S/S S/B B/B S/T B/T VDW Coulomb - 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 -# Bond stretch: atom n1-n2, type, parameters -0 1 RIGID_BOND -1 2 RIGID_BOND -# Number of config moves -0 diff --git a/Input/CO2.def b/Input/CO2.def deleted file mode 100644 index 7de8fb7..0000000 --- a/Input/CO2.def +++ /dev/null @@ -1,23 +0,0 @@ -# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-] -304.1282 -7377300.0 -0.22394 -#Number Of Atoms - 3 -# Number of groups -1 -# CO2-group -rigid -# number of atoms -3 -# atomic positions -0 O_co2 0.0 0.0 -1.16 -1 C_co2 0.0 0.0 0.0 -2 O_co2 0.0 0.0 1.16 -# CC S BD B UB IB T ImpT S/S S/B B/B S/T B/T VDW Coulomb - 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 -# Bond stretch: atom n1-n2, type, parameters -0 1 RIGID_BOND -1 2 RIGID_BOND -# Number of config moves -0 diff --git a/Input/Empty-Box.cif b/Input/Empty-Box.cif deleted file mode 100644 index ac8d188..0000000 --- a/Input/Empty-Box.cif +++ /dev/null @@ -1,36 +0,0 @@ -data_MFI_SI - -_audit_creation_method RASPA-1.0 -_audit_creation_date 2022-11-15 -_audit_author_name 'Zhao Li' - -_citation_author_name 'H. van Koningsveld, H. van Bekkum, and J. C. Jansen' -_citation_title 'On the location and disorder of the tetrapropylammonium (TPA) ion in zeolite ZSM-5 with improved framework accuracy' -_citation_journal_abbrev 'Acta Cryst.' -_citation_journal_volume B43 -_citation_page_first 127 -_citation_page_last 132 -_citation_year 1987 - -_cell_length_a 40.0 -_cell_length_b 40.0 -_cell_length_c 40.0 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 64000 - -_symmetry_cell_setting orthorhombic -_symmetry_space_group_name_Hall 'P 1' -_symmetry_space_group_name_H-M 'P 1' -_symmetry_Int_Tables_number 1 - -_symmetry_equiv_pos_as_xyz 'x,y,z' - -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_charge diff --git a/Input/MFI-2x2x2-P1.cif b/Input/MFI-2x2x2-P1.cif deleted file mode 100644 index cd1113d..0000000 --- a/Input/MFI-2x2x2-P1.cif +++ /dev/null @@ -1,2342 +0,0 @@ -data_MFI_SI - -_audit_creation_method RASPA-1.0 -_audit_creation_date 2022-11-15 -_audit_author_name 'Zhao Li' - -_citation_author_name 'H. van Koningsveld, H. van Bekkum, and J. C. Jansen' -_citation_title 'On the location and disorder of the tetrapropylammonium (TPA) ion in zeolite ZSM-5 with improved framework accuracy' -_citation_journal_abbrev 'Acta Cryst.' -_citation_journal_volume B43 -_citation_page_first 127 -_citation_page_last 132 -_citation_year 1987 - -_cell_length_a 40.044 -_cell_length_b 39.798 -_cell_length_c 26.766 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 42656.2 - -_symmetry_cell_setting orthorhombic -_symmetry_space_group_name_Hall 'P 1' -_symmetry_space_group_name_H-M 'P 1' -_symmetry_Int_Tables_number 1 - -_symmetry_equiv_pos_as_xyz 'x,y,z' - -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_charge -Si1 Si4+ 0.211190000000 0.028250000000 0.332010000000 2.05 -Si2 Si4+ 0.153580000000 0.013860000000 0.405350000000 2.05 -Si3 Si4+ 0.139555000000 0.030635000000 0.015600000000 2.05 -Si4 Si4+ 0.061075000000 0.031490000000 0.013350000000 2.05 -Si5 Si4+ 0.035640000000 0.013610000000 0.407245000000 2.05 -Si6 Si4+ 0.093205000000 0.029480000000 0.335910000000 2.05 -Si7 Si4+ 0.211325000000 0.413750000000 0.336410000000 2.05 -Si8 Si4+ 0.153890000000 0.434920000000 0.407260000000 2.05 -Si9 Si4+ 0.137770000000 0.413605000000 0.015545000000 2.05 -Si10 Si4+ 0.060290000000 0.413450000000 0.014895000000 2.05 -Si11 Si4+ 0.035220000000 0.434815000000 0.409000000000 2.05 -Si12 Si4+ 0.093530000000 0.413365000000 0.340335000000 2.05 -O1 O2- 0.186300000000 0.026700000000 0.377900000000 -1.025 -O2 O2- 0.154200000000 0.029350000000 0.460550000000 -1.025 -O3 O2- 0.100350000000 0.029600000000 0.014450000000 -1.025 -O4 O2- 0.048450000000 0.030550000000 0.457200000000 -1.025 -O5 O2- 0.057450000000 0.027050000000 0.361850000000 -1.025 -O6 O2- 0.121750000000 0.027650000000 0.377000000000 -1.025 -O7 O2- 0.187100000000 0.421950000000 0.381400000000 -1.025 -O8 O2- 0.154250000000 0.422400000000 0.463600000000 -1.025 -O9 O2- 0.099000000000 0.422300000000 0.014400000000 -1.025 -O10 O2- 0.045500000000 0.419300000000 0.461150000000 -1.025 -O11 O2- 0.058450000000 0.421100000000 0.365300000000 -1.025 -O12 O2- 0.122400000000 0.420300000000 0.378900000000 -1.025 -O13 O2- 0.152350000000 0.474500000000 0.406700000000 -1.025 -O14 O2- 0.038400000000 0.474050000000 0.411550000000 -1.025 -O15 O2- 0.208050000000 0.063800000000 0.305200000000 -1.025 -O16 O2- 0.204300000000 0.499150000000 0.293200000000 -1.025 -O17 O2- 0.201000000000 0.434300000000 0.288050000000 -1.025 -O18 O2- 0.094300000000 0.064900000000 0.308200000000 -1.025 -O19 O2- 0.097000000000 0.000350000000 0.295900000000 -1.025 -O20 O2- 0.097550000000 0.435450000000 0.290500000000 -1.025 -O21 O2- 0.498150000000 0.025100000000 0.396000000000 -1.025 -O22 O2- 0.498000000000 0.423600000000 0.396100000000 -1.025 -O23 O2- 0.209600000000 0.375000000000 0.323000000000 -1.025 -O24 O2- 0.094200000000 0.375000000000 0.323100000000 -1.025 -O25 O2- 0.144150000000 0.375000000000 0.028950000000 -1.025 -O26 O2- 0.054250000000 0.375000000000 0.030550000000 -1.025 -Si1 Si4+ 0.038810000000 0.471750000000 0.082010000000 2.05 -Si2 Si4+ 0.096420000000 0.486140000000 0.155350000000 2.05 -Si3 Si4+ 0.110445000000 0.469365000000 0.265600000000 2.05 -Si4 Si4+ 0.188925000000 0.468510000000 0.263350000000 2.05 -Si5 Si4+ 0.214360000000 0.486390000000 0.157245000000 2.05 -Si6 Si4+ 0.156795000000 0.470520000000 0.085910000000 2.05 -Si7 Si4+ 0.038675000000 0.086250000000 0.086410000000 2.05 -Si8 Si4+ 0.096110000000 0.065080000000 0.157260000000 2.05 -Si9 Si4+ 0.112230000000 0.086395000000 0.265545000000 2.05 -Si10 Si4+ 0.189710000000 0.086550000000 0.264895000000 2.05 -Si11 Si4+ 0.214780000000 0.065185000000 0.159000000000 2.05 -Si12 Si4+ 0.156470000000 0.086635000000 0.090335000000 2.05 -O1 O2- 0.063700000000 0.473300000000 0.127900000000 -1.025 -O2 O2- 0.095800000000 0.470650000000 0.210550000000 -1.025 -O3 O2- 0.149650000000 0.470400000000 0.264450000000 -1.025 -O4 O2- 0.201550000000 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-_citation_author_name 'H. van Koningsveld, H. van Bekkum, and J. C. Jansen' -_citation_title 'On the location and disorder of the tetrapropylammonium (TPA) ion in zeolite ZSM-5 with improved framework accuracy' -_citation_journal_abbrev 'Acta Cryst.' -_citation_journal_volume B43 -_citation_page_first 127 -_citation_page_last 132 -_citation_year 1987 - -_cell_length_a 20.022 -_cell_length_b 19.899 -_cell_length_c 13.383 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 5332.03 - -_symmetry_cell_setting orthorhombic -_symmetry_space_group_name_Hall '-P 2ac 2n' -_symmetry_space_group_name_H-M 'P n m a' -_symmetry_Int_Tables_number 62 - -loop_ -_symmetry_equiv_pos_as_xyz - 'x,y,z' - '-x+1/2,-y,z+1/2' - '-x,y+1/2,-z' - 'x+1/2,-y+1/2,-z+1/2' - '-x,-y,-z' - 'x+1/2,y,-z+1/2' - 'x,-y+1/2,z' - '-x+1/2,y+1/2,z+1/2' - -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_charge -_atom_site_polarization -_atom_site_anisotropic_displacement -_atom_site_anisotropic_type -_atom_site_print_to_pdb -Si1 Si4+ 0.42238 0.0565 -0.33598 2.05 0 0 absolute yes -Si2 Si4+ 0.30716 0.02772 -0.1893 2.05 0 0 absolute yes -Si3 Si4+ 0.27911 0.06127 0.0312 2.05 0 0 absolute yes -Si4 Si4+ 0.12215 0.06298 0.0267 2.05 0 0 absolute yes -Si5 Si4+ 0.07128 0.02722 -0.18551 2.05 0 0 absolute yes -Si6 Si4+ 0.18641 0.05896 -0.32818 2.05 0 0 absolute yes -Si7 Si4+ 0.42265 -0.1725 -0.32718 2.05 0 0 absolute yes -Si8 Si4+ 0.30778 -0.13016 -0.18548 2.05 0 0 absolute yes -Si9 Si4+ 0.27554 -0.17279 0.03109 2.05 0 0 absolute yes -Si10 Si4+ 0.12058 -0.1731 0.02979 2.05 0 0 absolute yes -Si11 Si4+ 0.07044 -0.13037 -0.182 2.05 0 0 absolute yes -Si12 Si4+ 0.18706 -0.17327 -0.31933 2.05 0 0 absolute yes -O1 O2- 0.3726 0.0534 -0.2442 -1.025 0 0 absolute yes -O2 O2- 0.3084 0.0587 -0.0789 -1.025 0 0 absolute yes -O3 O2- 0.2007 0.0592 0.0289 -1.025 0 0 absolute yes -O4 O2- 0.0969 0.0611 -0.0856 -1.025 0 0 absolute yes -O5 O2- 0.1149 0.0541 -0.2763 -1.025 0 0 absolute yes -O6 O2- 0.2435 0.0553 -0.246 -1.025 0 0 absolute yes -O7 O2- 0.3742 -0.1561 -0.2372 -1.025 0 0 absolute yes -O8 O2- 0.3085 -0.1552 -0.0728 -1.025 0 0 absolute yes -O9 O2- 0.198 -0.1554 0.0288 -1.025 0 0 absolute yes -O10 O2- 0.091 -0.1614 -0.0777 -1.025 0 0 absolute yes -O11 O2- 0.1169 -0.1578 -0.2694 -1.025 0 0 absolute yes -O12 O2- 0.2448 -0.1594 -0.2422 -1.025 0 0 absolute yes -O13 O2- 0.3047 -0.051 -0.1866 -1.025 0 0 absolute yes -O14 O2- 0.0768 -0.0519 -0.1769 -1.025 0 0 absolute yes -O15 O2- 0.4161 0.1276 -0.3896 -1.025 0 0 absolute yes -O16 O2- 0.4086 -0.0017 -0.4136 -1.025 0 0 absolute yes -O17 O2- 0.402 -0.1314 -0.4239 -1.025 0 0 absolute yes -O18 O2- 0.1886 0.1298 -0.3836 -1.025 0 0 absolute yes -O19 O2- 0.194 0.0007 -0.4082 -1.025 0 0 absolute yes -O20 O2- 0.1951 -0.1291 -0.419 -1.025 0 0 absolute yes -O21 O2- -0.0037 0.0502 -0.208 -1.025 0 0 absolute yes -O22 O2- -0.004 -0.1528 -0.2078 -1.025 0 0 absolute yes -O23 O2- 0.4192 -0.25 -0.354 -1.025 0 0 absolute yes -O24 O2- 0.1884 -0.25 -0.3538 -1.025 0 0 absolute yes -O25 O2- 0.2883 -0.25 0.0579 -1.025 0 0 absolute yes -O26 O2- 0.1085 -0.25 0.0611 -1.025 0 0 absolute yes - - diff --git a/Input/NU-1000-FF-Cl.cif b/Input/NU-1000-FF-Cl.cif deleted file mode 100644 index b05b6a7..0000000 --- a/Input/NU-1000-FF-Cl.cif +++ /dev/null @@ -1,604 +0,0 @@ -data_NU-1000-FF-Cl -_audit_creation_date 12/12/2022 -_audit_creation_method 'Materials Studio' -_symmetry_space_group_name_H-M 'P1' -_symmetry_Int_Tables_number 1 -_symmetry_cell_setting triclinic -loop_ -_symmetry_equiv_pos_as_xyz - x y z -_cell_length_a 39.3347 -_cell_length_b 39.3357 -_cell_length_c 16.791 -_cell_angle_alpha 90.0135 -_cell_angle_beta 89.989 -_cell_angle_gamma 120.008 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_charge -C1 C 0.24516 0.8444 0.63834 0.643163 -C2 C 0.24571 0.87612 0.68737 -0.079695 -C3 C 0.2179 0.86723 0.74779 -0.086781 -C4 C 0.21901 0.89711 0.79398 -0.115168 -C5 C 0.24787 0.93652 0.78084 0.111055 -C6 C 0.27524 0.94515 0.71926 -0.123799 -C7 C 0.27425 0.91534 0.67311 -0.065121 -C8 C 0.25251 0.93916 0.95745 -0.122037 -C9 C 0.24923 0.96837 0.91296 0.045376 -C10 C 0.24896 0.96864 0.82845 0.028036 -C11 C 0.65604 0.15162 0.63859 0.641052 -C12 C 0.62405 0.12089 0.68782 -0.081649 -C13 C 0.63244 0.10171 0.74848 -0.086362 -C14 C 0.60226 0.07331 0.79466 -0.115044 -C15 C 0.56303 0.06336 0.78122 0.111577 -C16 C 0.5549 0.0824 0.71951 -0.122627 -C17 C 0.58502 0.11088 0.67339 -0.063339 -C18 C 0.56016 0.06549 0.9577 -0.122873 -C19 C 0.53074 0.03317 0.91312 0.047583 -C20 C 0.53059 0.03258 0.82863 0.026563 -C21 C 0.38023 0.25427 0.68727 -0.081938 -C22 C 0.39985 0.28261 0.74649 -0.085469 -C23 C 0.42851 0.28135 0.79275 -0.115967 -C24 C 0.43824 0.25182 0.78086 0.110647 -C25 C 0.41879 0.22391 0.72051 -0.1252 -C26 C 0.39008 0.22505 0.67426 -0.065637 -C27 C 0.43668 0.24808 0.9576 -0.119091 -C28 C 0.46873 0.25041 0.91296 0.04609 -C29 C 0.46916 0.25052 0.82845 0.027879 -C30 C 0.26131 0.65622 0.62712 0.645293 -C31 C 0.26152 0.62564 0.6786 -0.080988 -C32 C 0.28921 0.63603 0.73989 -0.083731 -C33 C 0.2883 0.60734 0.78969 -0.117831 -C34 C 0.25985 0.56757 0.77923 0.108051 -C35 C 0.23231 0.5575 0.71734 -0.120575 -C36 C 0.23294 0.58611 0.66789 -0.065723 -C37 C 0.25691 0.56625 0.95759 -0.117069 -C38 C 0.25944 0.53663 0.91304 0.045648 -C39 C 0.25924 0.53611 0.82848 0.031232 -C40 C 0.84483 0.35533 0.62695 0.642846 -C41 C 0.87543 0.38607 0.67846 -0.080512 -C42 C 0.86503 0.40328 0.7399 -0.083551 -C43 C 0.8937 0.43106 0.78977 -0.118924 -C44 C 0.93349 0.44247 0.77922 0.108496 -C45 C 0.94357 0.42505 0.71719 -0.123891 -C46 C 0.91498 0.39709 0.66769 -0.066023 -C47 C 0.93482 0.44078 0.95758 -0.116547 -C48 C 0.96436 0.47304 0.91308 0.044453 -C49 C 0.96492 0.47332 0.82851 0.02962 -C50 C 0.11496 0.24068 0.67836 -0.082972 -C51 C 0.09823 0.21359 0.74081 -0.083308 -C52 C 0.07056 0.21467 0.79068 -0.115705 -C53 C 0.05876 0.2427 0.77912 0.109971 -C54 C 0.07569 0.26966 0.71608 -0.12253 -C55 C 0.10357 0.26886 0.66657 -0.064967 -C56 C 0.06083 0.24656 0.9574 -0.121735 -C57 C 0.02834 0.24329 0.91295 0.045847 -C58 C 0.02791 0.24329 0.82838 0.02832 -C59 C 0.8449 0.23988 0.36981 0.641061 -C60 C 0.87559 0.2399 0.3183 -0.08111 -C61 C 0.86534 0.2123 0.25687 -0.085339 -C62 C 0.8941 0.21344 0.20693 -0.117062 -C63 C 0.93382 0.24206 0.21737 0.108675 -C64 C 0.94375 0.26952 0.27941 -0.124328 -C65 C 0.91507 0.26864 0.32901 -0.066714 -C66 C 0.93504 0.24498 0.03897 -0.120114 -C67 C 0.96479 0.24265 0.08345 0.047795 -C68 C 0.96537 0.24292 0.16801 0.027267 -C69 C 0.14549 0.65563 0.36986 0.639201 -C70 C 0.11476 0.62503 0.3183 -0.079626 -C71 C 0.09753 0.63547 0.25699 -0.08823 -C72 C 0.06976 0.60685 0.20704 -0.116747 -C73 C 0.05837 0.56704 0.21736 0.110952 -C74 C 0.07584 0.55693 0.27919 -0.123799 -C75 C 0.1038 0.58548 0.3288 -0.067144 -C76 C 0.05988 0.56583 0.03901 -0.119417 -C77 C 0.02766 0.53625 0.08352 0.044876 -C78 C 0.02746 0.53565 0.16808 0.028636 -C79 C 0.26127 0.38633 0.31792 -0.082625 -C80 C 0.28848 0.40314 0.25569 -0.086061 -C81 C 0.28747 0.43084 0.20582 -0.115201 -C82 C 0.25938 0.44258 0.21716 0.10983 -C83 C 0.23229 0.42557 0.27999 -0.124623 -C84 C 0.23304 0.39768 0.3295 -0.067576 -C85 C 0.25588 0.44071 0.03881 -0.117403 -C86 C 0.25893 0.47309 0.08336 0.043774 -C87 C 0.25879 0.47343 0.16793 0.030536 -C88 C 0.6563 0.25514 0.35738 0.638715 -C89 C 0.62445 0.25425 0.30828 -0.080398 -C90 C 0.6331 0.28198 0.24781 -0.084784 -C91 C 0.60307 0.28056 0.20169 -0.116913 -C92 C 0.56375 0.25151 0.21501 0.111004 -C93 C 0.55536 0.22421 0.2766 -0.122253 -C94 C 0.58532 0.22549 0.32266 -0.067212 -C95 C 0.56089 0.24665 0.03848 -0.121179 -C96 C 0.53164 0.24984 0.0831 0.046867 -C97 C 0.53147 0.25019 0.1676 0.02688 -C98 C 0.3491 0.84466 0.35766 0.642158 -C99 C 0.37998 0.87662 0.30861 -0.079487 -C100 C 0.39909 0.86814 0.24793 -0.082945 -C101 C 0.42757 0.89828 0.20178 -0.117265 -C102 C 0.43766 0.93754 0.2153 0.109003 -C103 C 0.41873 0.94576 0.27714 -0.122121 -C104 C 0.39018 0.91568 0.32322 -0.066829 -C105 C 0.43537 0.94048 0.03878 -0.119207 -C106 C 0.46773 0.96987 0.08332 0.046493 -C107 C 0.46843 0.96994 0.16782 0.030109 -C108 C 0.24531 0.11994 0.30904 -0.080288 -C109 C 0.21678 0.10029 0.2502 -0.08351 -C110 C 0.21772 0.07142 0.20406 -0.115212 -C111 C 0.24715 0.06153 0.21565 0.110443 -C112 C 0.27525 0.08099 0.27568 -0.124978 -C113 C 0.27441 0.10989 0.32184 -0.067768 -C114 C 0.2506 0.06306 0.03894 -0.119844 -C115 C 0.24838 0.03102 0.08343 0.046 -C116 C 0.24833 0.03056 0.16794 0.027798 -C117 C 0.26083 0.65601 0.36904 0.638324 -C118 C 0.26107 0.62541 0.31773 -0.08148 -C119 C 0.28875 0.63583 0.25644 -0.087171 -C120 C 0.28796 0.60717 0.20673 -0.114445 -C121 C 0.25958 0.56737 0.21726 0.107583 -C122 C 0.23203 0.55727 0.27915 -0.123194 -C123 C 0.23258 0.58586 0.32857 -0.064035 -C124 C 0.25685 0.56621 0.03895 -0.117567 -C125 C 0.25933 0.53655 0.08343 0.043574 -C126 C 0.25903 0.53596 0.16799 0.031258 -C127 C 0.84494 0.35498 0.369 0.639702 -C128 C 0.87559 0.38577 0.3177 -0.08154 -C129 C 0.86519 0.40301 0.25633 -0.087843 -C130 C 0.89388 0.43085 0.20662 -0.115285 -C131 C 0.93367 0.44228 0.21724 0.108417 -C132 C 0.94375 0.42485 0.27919 -0.123136 -C133 C 0.91514 0.39683 0.32859 -0.066261 -C134 C 0.93487 0.44073 0.03894 -0.119775 -C135 C 0.96444 0.47296 0.08348 0.045122 -C136 C 0.96507 0.47319 0.16803 0.030465 -C137 C 0.11528 0.24099 0.31738 -0.084474 -C138 C 0.09844 0.21385 0.25503 -0.084843 -C139 C 0.07072 0.21491 0.20535 -0.117553 -C140 C 0.05897 0.24298 0.217 0.116146 -C141 C 0.076 0.27 0.27992 -0.126617 -C142 C 0.10394 0.26921 0.32926 -0.06152 -C143 C 0.06087 0.24662 0.03876 -0.120826 -C144 C 0.02843 0.24342 0.08332 0.046833 -C145 C 0.02809 0.24354 0.16788 0.025605 -C146 C 0.2448 0.84429 0.35838 0.642923 -C147 C 0.2455 0.87603 0.30919 -0.077798 -C148 C 0.2177 0.86717 0.24875 -0.084014 -C149 C 0.21893 0.89704 0.20239 -0.116839 -C150 C 0.24786 0.93644 0.21544 0.109688 -C151 C 0.27521 0.94505 0.27703 -0.12302 -C152 C 0.27413 0.91523 0.3233 -0.062121 -C153 C 0.25251 0.93914 0.03875 -0.121241 -C154 C 0.24923 0.96833 0.08333 0.044785 -C155 C 0.24896 0.96857 0.16785 0.028885 -C156 C 0.6562 0.15111 0.35837 0.638058 -C157 C 0.62423 0.12032 0.30915 -0.079876 -C158 C 0.63264 0.10127 0.24823 -0.086431 -C159 C 0.60248 0.07293 0.2019 -0.115965 -C160 C 0.56323 0.06287 0.21551 0.109753 -C161 C 0.55507 0.08172 0.2776 -0.12286 -C162 C 0.58517 0.11016 0.32381 -0.061986 -C163 C 0.56022 0.0654 0.039 -0.121037 -C164 C 0.53085 0.03298 0.08343 0.047399 -C165 C 0.53078 0.03221 0.16792 0.028648 -C166 C 0.38061 0.25459 0.30942 -0.080296 -C167 C 0.40025 0.28291 0.2502 -0.085365 -C168 C 0.42886 0.2816 0.20385 -0.114621 -C169 C 0.43856 0.25204 0.21565 0.110014 -C170 C 0.4191 0.22416 0.27604 -0.122412 -C171 C 0.39043 0.22534 0.32237 -0.068116 -C172 C 0.43674 0.24813 0.03892 -0.12012 -C173 C 0.46885 0.25048 0.08335 0.047676 -C174 C 0.46939 0.25064 0.16786 0.026249 -C175 C 0.65614 0.25562 0.63751 0.637127 -C176 C 0.62427 0.25462 0.68678 -0.080948 -C177 C 0.63291 0.28228 0.7474 -0.0864 -C178 C 0.60289 0.28074 0.79381 -0.115266 -C179 C 0.56357 0.25162 0.78061 0.111731 -C180 C 0.5552 0.22439 0.71888 -0.124637 -C181 C 0.58515 0.22578 0.67256 -0.065575 -C182 C 0.56086 0.24668 0.95718 -0.124707 -C183 C 0.53156 0.24985 0.91277 0.047905 -C184 C 0.53131 0.25021 0.82827 0.026756 -C185 C 0.34949 0.8449 0.63776 0.640695 -C186 C 0.3802 0.8769 0.68706 -0.080729 -C187 C 0.39947 0.86849 0.74753 -0.084227 -C188 C 0.42779 0.89863 0.79393 -0.116006 -C189 C 0.4376 0.93784 0.78089 0.110387 -C190 C 0.41849 0.94599 0.71933 -0.123308 -C191 C 0.39009 0.91591 0.67302 -0.062939 -C192 C 0.43535 0.94054 0.95747 -0.122081 -C193 C 0.46767 0.97003 0.913 0.047502 -C194 C 0.46831 0.97025 0.8285 0.028405 -C195 C 0.24508 0.11975 0.6868 -0.079499 -C196 C 0.21666 0.1002 0.7459 -0.083075 -C197 C 0.21775 0.0715 0.79233 -0.1174 -C198 C 0.2472 0.06162 0.78076 0.112302 -C199 C 0.27519 0.081 0.7205 -0.125323 -C200 C 0.27422 0.10974 0.67408 -0.068244 -C201 C 0.25063 0.06309 0.95763 -0.119366 -C202 C 0.24842 0.03108 0.91303 0.046127 -C203 C 0.24841 0.03068 0.82851 0.027526 -C204 C 0.84473 0.24016 0.62773 0.64706 -C205 C 0.87542 0.24007 0.67898 -0.07924 -C206 C 0.86515 0.21245 0.74036 -0.081101 -C207 C 0.89393 0.21344 0.78999 -0.117342 -C208 C 0.93367 0.24194 0.7793 0.107996 -C209 C 0.94362 0.26941 0.7173 -0.122549 -C210 C 0.91492 0.26867 0.66798 -0.065655 -C211 C 0.93501 0.24494 0.95761 -0.11715 -C212 C 0.96472 0.24256 0.91305 0.046788 -C213 C 0.96522 0.24273 0.82849 0.028758 -C214 C 0.14587 0.65572 0.62765 0.63956 -C215 C 0.11506 0.62509 0.679 -0.077952 -C216 C 0.09782 0.63552 0.74036 -0.081117 -C217 C 0.06992 0.60686 0.79003 -0.11826 -C218 C 0.05841 0.56705 0.77939 0.110126 -C219 C 0.07585 0.55693 0.7175 -0.125812 -C220 C 0.10394 0.58552 0.66815 -0.065184 -C221 C 0.05989 0.56581 0.95766 -0.119282 -C222 C 0.02766 0.53626 0.91312 0.044578 -C223 C 0.02742 0.53567 0.82856 0.02864 -C224 C 0.26113 0.38619 0.67879 -0.082092 -C225 C 0.28834 0.40296 0.74103 -0.08494 -C226 C 0.28747 0.4308 0.79071 -0.115862 -C227 C 0.25951 0.44269 0.7792 0.110535 -C228 C 0.23245 0.42573 0.71634 -0.122274 -C229 C 0.23306 0.39771 0.66698 -0.06603 -C230 C 0.25592 0.44074 0.95745 -0.119935 -C231 C 0.25903 0.47317 0.91298 0.046898 -C232 C 0.25897 0.47356 0.82842 0.027642 -C233 C 0.2485 0.99956 0.95555 0.018447 -C234 C 0.24925 0.99995 0.78849 -0.167102 -C235 C 0.49933 0.00145 0.9556 0.01714 -C236 C 0.49924 0.00165 0.78853 -0.165099 -C237 C 0.50031 0.25042 0.95541 0.018358 -C238 C 0.49995 0.24983 0.78835 -0.16701 -C239 C 0.2597 0.50512 0.95553 0.018482 -C240 C 0.25852 0.50455 0.78874 -0.168252 -C241 C 0.99576 0.50489 0.95562 0.018428 -C242 C 0.99652 0.50416 0.78883 -0.168266 -C243 C 0.99632 0.24248 0.95552 0.018769 -C244 C 0.99684 0.24358 0.78872 -0.167327 -C245 C 0.99636 0.24253 0.04086 0.017833 -C246 C 0.99705 0.24386 0.20765 -0.165429 -C247 C 0.99578 0.50487 0.04098 0.019792 -C248 C 0.99663 0.50405 0.20776 -0.170175 -C249 C 0.25965 0.50508 0.04088 0.021427 -C250 C 0.25829 0.50438 0.20766 -0.166654 -C251 C 0.50036 0.25043 0.04068 0.017236 -C252 C 0.50019 0.2499 0.20775 -0.163628 -C253 C 0.49937 0.00137 0.04085 0.01741 -C254 C 0.49944 0.00122 0.20789 -0.164997 -C255 C 0.24849 0.99953 0.04082 0.019617 -C256 C 0.24919 0.99984 0.2079 -0.166636 -C257 C 0.34919 0.25504 0.63822 0.642661 -C258 C 0.14562 0.24062 0.62688 0.63714 -C259 C 0.26117 0.35562 0.36939 0.63853 -C260 C 0.2449 0.15121 0.35795 0.639433 -C261 C 0.14595 0.24092 0.36871 0.638667 -C262 C 0.34956 0.25537 0.35851 0.640739 -C263 C 0.24456 0.15089 0.63763 0.63869 -C264 C 0.26093 0.35536 0.62749 0.640893 -H1 H 0.19515 0.83677 0.75694 0.099567 -H2 H 0.19692 0.8902 0.83996 0.125073 -H3 H 0.29778 0.97561 0.70882 0.113573 -H4 H 0.29556 0.92181 0.62571 0.118654 -H5 H 0.25596 0.91702 0.92529 0.10013 -H6 H 0.66275 0.10893 0.75778 0.098242 -H7 H 0.60874 0.0579 0.84086 0.125996 -H8 H 0.52459 0.07498 0.70894 0.11332 -H9 H 0.57895 0.12594 0.62586 0.1173 -H10 H 0.58246 0.09101 0.92564 0.100403 -H11 H 0.39275 0.30585 0.75457 0.107398 -H12 H 0.44426 0.30383 0.83776 0.128643 -H13 H 0.42607 0.20084 0.71113 0.114108 -H14 H 0.3747 0.20334 0.62779 0.116825 -H15 H 0.41136 0.24537 0.92558 0.100548 -H16 H 0.31111 0.66686 0.74824 0.103052 -H17 H 0.31021 0.61553 0.8366 0.128792 -H18 H 0.20982 0.5268 0.70939 0.113076 -H19 H 0.21122 0.57846 0.62087 0.117029 -H20 H 0.25388 0.5887 0.92564 0.097996 -H21 H 0.83418 0.39427 0.7483 0.107124 -H22 H 0.88547 0.44469 0.8368 0.129139 -H23 H 0.97429 0.43333 0.70919 0.114121 -H24 H 0.92265 0.38307 0.62057 0.116317 -H25 H 0.91246 0.41525 0.9256 0.09798 -H26 H 0.10754 0.19203 0.74998 0.104164 -H27 H 0.05731 0.19324 0.83855 0.126973 -H28 H 0.06712 0.29182 0.70724 0.114257 -H29 H 0.1172 0.29014 0.61865 0.117712 -H30 H 0.08652 0.25016 0.92539 0.09872 -H31 H 0.83454 0.19029 0.24853 0.104584 -H32 H 0.88601 0.1916 0.1599 0.129496 -H33 H 0.9744 0.29214 0.28734 0.113935 -H34 H 0.92261 0.2903 0.37613 0.118419 -H35 H 0.91255 0.24792 0.07098 0.098762 -H36 H 0.10652 0.66632 0.24878 0.099977 -H37 H 0.05612 0.61512 0.16012 0.128865 -H38 H 0.06763 0.52622 0.28695 0.114734 -H39 H 0.11783 0.57776 0.37578 0.118866 -H40 H 0.0854 0.58817 0.071 0.096738 -H41 H 0.31008 0.39388 0.24668 0.106005 -H42 H 0.309 0.44416 0.15814 0.127344 -H43 H 0.21007 0.43409 0.28862 0.115932 -H44 H 0.21167 0.38399 0.37727 0.119769 -H45 H 0.25235 0.41504 0.07074 0.097314 -H46 H 0.6635 0.30489 0.2386 0.102687 -H47 H 0.60978 0.30258 0.15565 0.124868 -H48 H 0.52496 0.2015 0.28714 0.112674 -H49 H 0.57904 0.20426 0.37009 0.118284 -H50 H 0.58309 0.24327 0.07052 0.100966 -H51 H 0.39175 0.8378 0.23858 0.105087 -H52 H 0.44292 0.89173 0.15555 0.124874 -H53 H 0.4263 0.9761 0.28786 0.111897 -H54 H 0.3752 0.92181 0.37085 0.118126 -H55 H 0.40993 0.91809 0.07087 0.100984 -H56 H 0.19364 0.10755 0.24229 0.105964 -H57 H 0.19507 0.05564 0.15936 0.128612 -H58 H 0.29824 0.07358 0.28484 0.114243 -H59 H 0.29628 0.12528 0.36803 0.116789 -H60 H 0.25319 0.08829 0.07109 0.100781 -H61 H 0.31056 0.66669 0.24803 0.105563 -H62 H 0.30988 0.61539 0.15982 0.129396 -H63 H 0.20959 0.52655 0.28711 0.114198 -H64 H 0.21086 0.57817 0.37561 0.116247 -H65 H 0.25378 0.58862 0.07094 0.097799 -H66 H 0.83434 0.39397 0.2479 0.10578 -H67 H 0.88568 0.44453 0.15965 0.128363 -H68 H 0.97447 0.43314 0.28721 0.113097 -H69 H 0.92281 0.38281 0.37569 0.118529 -H70 H 0.91258 0.41515 0.07089 0.097767 -H71 H 0.10772 0.19228 0.24581 0.105475 -H72 H 0.05737 0.19344 0.15758 0.127456 -H73 H 0.06747 0.29219 0.28879 0.114073 -H74 H 0.11765 0.29052 0.37711 0.116523 -H75 H 0.0866 0.25027 0.07069 0.098737 -H76 H 0.19487 0.83673 0.23975 0.099653 -H77 H 0.19685 0.89016 0.15639 0.123854 -H78 H 0.29781 0.9755 0.28743 0.112542 -H79 H 0.29543 0.9217 0.37071 0.11507 -H80 H 0.25598 0.91699 0.0708 0.100004 -H81 H 0.66297 0.10857 0.23877 0.103914 -H82 H 0.609 0.05764 0.15547 0.124666 -H83 H 0.52474 0.07418 0.28841 0.112415 -H84 H 0.57907 0.12508 0.3716 0.115935 -H85 H 0.58256 0.09084 0.07118 0.100671 -H86 H 0.39319 0.30618 0.24215 0.10677 -H87 H 0.44462 0.30408 0.15883 0.127828 -H88 H 0.42635 0.20107 0.28541 0.113335 -H89 H 0.37506 0.20365 0.36884 0.11751 -H90 H 0.41148 0.24547 0.0711 0.10107 -H91 H 0.66328 0.30525 0.75653 0.103943 -H92 H 0.60959 0.30271 0.83997 0.125617 -H93 H 0.52481 0.20164 0.70841 0.113573 -H94 H 0.57886 0.20458 0.62503 0.117846 -H95 H 0.58304 0.24332 0.92498 0.101416 -H96 H 0.39237 0.8382 0.7565 0.100766 -H97 H 0.44325 0.89211 0.83998 0.123971 -H98 H 0.42581 0.97629 0.70903 0.112344 -H99 H 0.37497 0.92201 0.62563 0.117827 -H100 H 0.4099 0.9182 0.92532 0.101 -H101 H 0.19347 0.10739 0.75378 0.105947 -H102 H 0.19517 0.05581 0.83723 0.128945 -H103 H 0.29821 0.07362 0.71132 0.113951 -H104 H 0.296 0.12503 0.62769 0.117216 -H105 H 0.25324 0.08836 0.92559 0.100562 -H106 H 0.83433 0.19056 0.7489 0.102358 -H107 H 0.88583 0.19158 0.83696 0.127934 -H108 H 0.9743 0.29193 0.7092 0.113204 -H109 H 0.92247 0.29033 0.62087 0.117136 -H110 H 0.9125 0.24786 0.92568 0.098904 -H111 H 0.10692 0.66638 0.74884 0.101292 -H112 H 0.05627 0.61511 0.837 0.128738 -H113 H 0.06753 0.52621 0.70949 0.114938 -H114 H 0.11795 0.57781 0.62109 0.116027 -H115 H 0.08544 0.58815 0.92571 0.098433 -H116 H 0.30982 0.39355 0.75019 0.10545 -H117 H 0.309 0.44408 0.8384 0.127886 -H118 H 0.21034 0.43439 0.70756 0.113726 -H119 H 0.2117 0.38406 0.6192 0.117449 -H120 H 0.25242 0.4151 0.92545 0.097741 -H121 H 0.24815 0.9994 0.72353 0.114156 -H122 H 0.49997 0.00097 0.7236 0.111648 -H123 H 0.50051 0.25102 0.7234 0.113813 -H124 H 0.25939 0.505 0.72379 0.114152 -H125 H 0.99619 0.50451 0.72387 0.114891 -H126 H 0.99637 0.24268 0.72377 0.114493 -H127 H 0.99666 0.24303 0.27261 0.113717 -H128 H 0.9963 0.50435 0.27273 0.11301 -H129 H 0.2591 0.50479 0.27262 0.112199 -H130 H 0.50084 0.2511 0.27269 0.111539 -H131 H 0.50021 0.0004 0.2728 0.111719 -H132 H 0.24807 0.99927 0.27285 0.113995 -H133 H 0.72623 0.1234 0.57254 0.461128 -H134 H 0.77183 0.14708 0.60585 0.448357 -H135 H 0.77211 0.37522 0.39096 0.450119 -H136 H 0.72645 0.35332 0.42388 0.469273 -H137 H 0.77208 0.37568 0.60318 0.451525 -H138 H 0.77211 0.14686 0.39342 0.449848 -H139 H 0.72901 0.28356 0.2306 0.434591 -H140 H 0.72894 0.19471 0.23159 0.434024 -H141 H 0.77487 0.23106 0.22848 0.459751 -H142 H 0.77453 0.29386 0.76804 0.458437 -H143 H 0.72869 0.28461 0.76473 0.431956 -H144 H 0.72861 0.19545 0.76567 0.422057 -H145 H 0.21614 0.77162 0.23152 0.430973 -H146 H 0.20695 0.72581 0.22846 0.451083 -H147 H 0.30525 0.77196 0.23078 0.434762 -H148 H 0.37743 0.77467 0.42404 0.470428 -H149 H 0.35375 0.72902 0.39092 0.448776 -H150 H 0.37769 0.77478 0.57022 0.481051 -H151 H 0.21704 0.77187 0.76542 0.4231 -H152 H 0.14709 0.77407 0.42641 0.478561 -H153 H 0.12536 0.72844 0.60498 0.447287 -H154 H 0.14728 0.77412 0.57217 0.46611 -H155 H 0.30651 0.77237 0.7649 0.430859 -H156 H 0.26989 0.72653 0.7683 0.454753 -H157 H 0.21604 0.19483 0.76479 0.461113 -H158 H 0.20687 0.23146 0.76804 0.427041 -H159 H 0.14686 0.12383 0.42411 0.439533 -H160 H 0.12521 0.1478 0.39093 0.475217 -H161 H 0.12484 0.1475 0.6031 0.473958 -H162 H 0.30533 0.28373 0.76546 0.464523 -H163 H 0.26974 0.29402 0.22815 0.424621 -H164 H 0.3061 0.28444 0.23138 0.464509 -H165 H 0.21685 0.19561 0.23057 0.459538 -H166 H 0.35384 0.3753 0.60515 0.473408 -H167 H 0.37744 0.35328 0.57185 0.439249 -H168 H 0.35409 0.37562 0.39288 0.474667 -H169 H 0.22279 0.27798 0.67487 0.404106 -H170 H 0.22329 0.27847 0.32134 0.40411 -H171 H 0.35277 0.29792 0.49861 0.413554 -H172 H 0.20221 0.14808 0.49745 0.415666 -H173 H 0.80528 0.27815 0.67498 0.429732 -H174 H 0.80547 0.27755 0.32157 0.421987 -H175 H 0.69562 0.1479 0.49884 0.433379 -H176 H 0.69569 0.29814 0.49723 0.431975 -H177 H 0.2234 0.69553 0.67519 0.430439 -H178 H 0.2227 0.69524 0.32163 0.421236 -H179 H 0.20246 0.80486 0.49871 0.438965 -H180 H 0.35282 0.80535 0.49745 0.439438 -H181 H 0.37763 0.35353 0.42617 0.439417 -H182 H 0.26895 0.29329 0.76847 0.425507 -H183 H 0.14661 0.12364 0.56977 0.440112 -H184 H 0.20773 0.23228 0.22765 0.423724 -H185 H 0.20764 0.72601 0.76853 0.473694 -H186 H 0.12502 0.72829 0.39423 0.4431 -H187 H 0.26887 0.72602 0.22781 0.459254 -H188 H 0.35414 0.72918 0.60366 0.445429 -H189 H 0.72647 0.35367 0.56984 0.469693 -H190 H 0.72644 0.12319 0.42641 0.466214 -H191 H 0.77448 0.23201 0.7687 0.473464 -H192 H 0.77492 0.29304 0.22777 0.461021 -O1 O 0.22149 0.80882 0.6585 -0.685295 -O2 O 0.26876 0.85489 0.57939 -0.604529 -O3 O 0.69154 0.16317 0.65877 -0.686023 -O4 O 0.64579 0.16474 0.5793 -0.604879 -O5 O 0.28916 0.69173 0.63572 -0.680515 -O6 O 0.23296 0.64525 0.57791 -0.602287 -O7 O 0.80935 0.3478 0.63548 -0.659872 -O8 O 0.85571 0.33786 0.57777 -0.60258 -O9 O 0.80944 0.21191 0.36113 -0.659612 -O10 O 0.85572 0.26818 0.41911 -0.60098 -O11 O 0.15294 0.69108 0.36135 -0.681155 -O12 O 0.16302 0.64481 0.41898 -0.600174 -O13 O 0.69185 0.27894 0.33723 -0.662788 -O14 O 0.6459 0.23166 0.4165 -0.606056 -O15 O 0.33752 0.80915 0.33748 -0.659332 -O16 O 0.33589 0.85495 0.41677 -0.60613 -O17 O 0.28858 0.69154 0.36002 -0.660674 -O18 O 0.23259 0.64508 0.41854 -0.602669 -O19 O 0.80945 0.34731 0.35997 -0.661471 -O20 O 0.85579 0.33761 0.41847 -0.600577 -O21 O 0.22095 0.8087 0.33854 -0.654424 -O22 O 0.26849 0.85478 0.41717 -0.608935 -O23 O 0.69172 0.16259 0.33844 -0.661695 -O24 O 0.6459 0.16438 0.41737 -0.607361 -O25 O 0.69169 0.27959 0.65745 -0.661104 -O26 O 0.64579 0.23203 0.57856 -0.606805 -O27 O 0.33811 0.80941 0.65771 -0.653849 -O28 O 0.3362 0.85513 0.57871 -0.608183 -O29 O 0.80924 0.21233 0.6367 -0.655436 -O30 O 0.8556 0.26841 0.5783 -0.605347 -O31 O 0.15344 0.69119 0.63642 -0.652589 -O32 O 0.16334 0.64486 0.57839 -0.605457 -O33 O 0.21567 0.78883 0.49857 -1.078036 -O34 O 0.71172 0.17713 0.49866 -1.099392 -O35 O 0.27244 0.71951 0.498 -1.172689 -O36 O 0.78138 0.30329 0.49785 -1.172409 -O37 O 0.78133 0.22842 0.49862 -1.171181 -O38 O 0.19752 0.71924 0.49861 -1.171101 -O39 O 0.71177 0.285 0.49745 -1.095571 -O40 O 0.3236 0.78919 0.49768 -1.081832 -O41 O 0.2657 0.78091 0.58689 -1.177394 -O42 O 0.71986 0.23533 0.58678 -1.180961 -O43 O 0.23101 0.71101 0.62475 -1.072099 -O44 O 0.78975 0.2703 0.6246 -1.072548 -O45 O 0.78989 0.26986 0.37189 -1.088899 -O46 O 0.23051 0.71082 0.37194 -1.088487 -O47 O 0.71996 0.23498 0.40936 -1.179927 -O48 O 0.26538 0.78079 0.40944 -1.178752 -O49 O 0.1498 0.7534 0.60446 -0.783429 -O50 O 0.20404 0.74661 0.73849 -0.795574 -O51 O 0.7469 0.14663 0.60497 -0.786888 -O52 O 0.75381 0.20789 0.73854 -0.795251 -O53 O 0.35459 0.75411 0.60291 -0.801474 -O54 O 0.2939 0.74715 0.73783 -0.77888 -O55 O 0.74716 0.3512 0.60238 -0.791699 -O56 O 0.75389 0.29726 0.73762 -0.778524 -O57 O 0.74714 0.14633 0.39384 -0.787138 -O58 O 0.75414 0.20701 0.2587 -0.791027 -O59 O 0.14943 0.75327 0.39398 -0.796172 -O60 O 0.20348 0.74644 0.25872 -0.785057 -O61 O 0.74715 0.35077 0.39155 -0.792586 -O62 O 0.75422 0.29652 0.25771 -0.792627 -O63 O 0.35421 0.75396 0.39165 -0.785197 -O64 O 0.29295 0.74677 0.25793 -0.790233 -O65 O 0.33759 0.27897 0.65822 -0.658329 -O66 O 0.33589 0.23136 0.5794 -0.604741 -O67 O 0.15305 0.21263 0.63566 -0.656222 -O68 O 0.16311 0.26888 0.57751 -0.601954 -O69 O 0.289 0.34794 0.36055 -0.656991 -O70 O 0.23292 0.33829 0.41883 -0.60291 -O71 O 0.22121 0.1631 0.3379 -0.65681 -O72 O 0.26862 0.1644 0.41669 -0.603443 -O73 O 0.15347 0.21301 0.3596 -0.657296 -O74 O 0.16335 0.26909 0.41832 -0.602748 -O75 O 0.33808 0.27942 0.33871 -0.657869 -O76 O 0.33612 0.23158 0.4171 -0.603975 -O77 O 0.2207 0.16263 0.65738 -0.656514 -O78 O 0.26837 0.16417 0.57903 -0.603206 -O79 O 0.28866 0.34756 0.63653 -0.657671 -O80 O 0.2327 0.33809 0.57796 -0.604902 -O81 O 0.32355 0.28486 0.49847 -1.068007 -O82 O 0.19741 0.2288 0.49781 -1.174819 -O83 O 0.27246 0.3035 0.49837 -1.17515 -O84 O 0.21549 0.17731 0.49763 -1.069959 -O85 O 0.26532 0.23506 0.58673 -1.178136 -O86 O 0.23057 0.27023 0.62449 -1.064437 -O87 O 0.23094 0.27058 0.37171 -1.065085 -O88 O 0.2656 0.23533 0.40941 -1.177965 -O89 O 0.35423 0.3508 0.60423 -0.786586 -O90 O 0.29306 0.29667 0.73836 -0.788899 -O91 O 0.14922 0.14686 0.60232 -0.787618 -O92 O 0.20337 0.20737 0.7377 -0.788273 -O93 O 0.35449 0.35112 0.39366 -0.787817 -O94 O 0.29374 0.29729 0.25849 -0.788878 -O95 O 0.14957 0.14713 0.39175 -0.788782 -O96 O 0.20416 0.20811 0.25777 -0.781641 -Zr1 Zr 0.20527 0.74986 0.60396 2.384882 -Zr2 Zr 0.75066 0.20572 0.60401 2.390059 -Zr3 Zr 0.29548 0.75024 0.60325 2.391798 -Zr4 Zr 0.75075 0.29581 0.60308 2.401645 -Zr5 Zr 0.7508 0.20534 0.39326 2.40833 -Zr6 Zr 0.2049 0.74976 0.39323 2.396305 -Zr7 Zr 0.75085 0.29541 0.39228 2.409028 -Zr8 Zr 0.29508 0.75008 0.39246 2.403672 -Zr9 Zr 0.28653 0.82314 0.49807 2.367674 -Zr10 Zr 0.67763 0.21407 0.49799 2.365869 -Zr11 Zr 0.21363 0.67646 0.4984 2.37165 -Zr12 Zr 0.82424 0.28729 0.49834 2.373245 -Zr13 Zr 0.29511 0.29551 0.60378 2.380921 -Zr14 Zr 0.20484 0.20568 0.6031 2.380283 -Zr15 Zr 0.29541 0.29581 0.39305 2.382247 -Zr16 Zr 0.20517 0.20599 0.39234 2.380075 -Zr17 Zr 0.28646 0.21389 0.49806 2.370338 -Zr18 Zr 0.21364 0.28774 0.49814 2.371243 -Cl1 Cl 0.68608 0.34653 0.49675 -1 -Cl2 Cl 0.81546 0.28348 0.79892 -1 -Cl3 Cl 0.68597 0.08993 0.49942 -1 -Cl4 Cl 0.81588 0.28248 0.19781 -1 -Cl5 Cl 0.41084 0.34619 0.49902 -1 -Cl6 Cl 0.21756 0.28293 0.79886 -1 -Cl7 Cl 0.15355 0.09018 0.49687 -1 -Cl8 Cl 0.21844 0.28379 0.19733 -1 -Cl9 Cl 0.21747 0.68496 0.19756 -1 -Cl10 Cl 0.1543 0.81458 0.49929 -1 -Cl11 Cl 0.21856 0.6854 0.79905 -1 -Cl12 Cl 0.41084 0.81513 0.49693 -1 diff --git a/Input/Ow.def b/Input/Ow.def deleted file mode 100644 index 3361765..0000000 --- a/Input/Ow.def +++ /dev/null @@ -1,16 +0,0 @@ -# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-] -647.14 -22064000.0 --0.217000 -# total number Of atoms -1 -# Number of groups -1 -# water-group -rigid -# number of atoms -1 -# atomic positions -0 Ow 0.0 0.0 0.0 -# Chiral centers Bond BondDipoles Bend UrayBradley InvBend Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb - 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/Input/SIMPLE-Box.cif b/Input/SIMPLE-Box.cif deleted file mode 100644 index ecb0f85..0000000 --- a/Input/SIMPLE-Box.cif +++ /dev/null @@ -1,48 +0,0 @@ -data_MFI_SI - -_audit_creation_method RASPA-1.0 -_audit_creation_date 2022-11-15 -_audit_author_name 'Zhao Li' - -_citation_author_name 'H. van Koningsveld, H. van Bekkum, and J. C. Jansen' -_citation_title 'On the location and disorder of the tetrapropylammonium (TPA) ion in zeolite ZSM-5 with improved framework accuracy' -_citation_journal_abbrev 'Acta Cryst.' -_citation_journal_volume B43 -_citation_page_first 127 -_citation_page_last 132 -_citation_year 1987 - -_cell_length_a 40.044 -_cell_length_b 39.798 -_cell_length_c 26.766 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 42656.2 - -_symmetry_cell_setting orthorhombic -_symmetry_space_group_name_Hall 'P 1' -_symmetry_space_group_name_H-M 'P 1' -_symmetry_Int_Tables_number 1 - -_symmetry_equiv_pos_as_xyz 'x,y,z' - -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_charge -Si1 Si4+ 0.211190000000 0.028250000000 0.332010000000 2.05 -Si2 Si4+ 0.153580000000 0.013860000000 0.405350000000 2.05 -Si3 Si4+ 0.139555000000 0.030635000000 0.015600000000 2.05 -Si4 Si4+ 0.061075000000 0.031490000000 0.013350000000 2.05 -O1 O2- 0.186300000000 0.026700000000 0.377900000000 -1.025 -O2 O2- 0.154200000000 0.029350000000 0.460550000000 -1.025 -O3 O2- 0.100350000000 0.029600000000 0.014450000000 -1.025 -O4 O2- 0.048450000000 0.030550000000 0.457200000000 -1.025 -O5 O2- 0.057450000000 0.027050000000 0.361850000000 -1.025 -O6 O2- 0.121750000000 0.027650000000 0.377000000000 -1.025 -O7 O2- 0.187100000000 0.421950000000 0.381400000000 -1.025 -O8 O2- 0.154250000000 0.422400000000 0.463600000000 -1.025 diff --git a/Input/TIP4P.def b/Input/TIP4P.def deleted file mode 100644 index b6b4fd6..0000000 --- a/Input/TIP4P.def +++ /dev/null @@ -1,25 +0,0 @@ -# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-] -647.14 -22064000.0 --0.217000 -# total number Of atoms -4 -# Number of groups -1 -# water-group -rigid -# number of atoms -4 -# atomic positions -0 Ow 0.0 0.0 0.0 -1 Lw 0.0 0.15 0.0 -2 Hw 0.75695 0.58588 0.0 -3 Hw -0.75695 0.58588 0.0 -# Chiral centers Bond BondDipoles Bend UrayBradley InvBend Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb - 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 -# Bond stretch: atom n1-n2, type, parameters -0 1 RIGID_BOND -0 2 RIGID_BOND -0 3 RIGID_BOND -# Number of config moves -0 diff --git a/Input/ethane.def b/Input/ethane.def deleted file mode 100644 index 280c0c5..0000000 --- a/Input/ethane.def +++ /dev/null @@ -1,21 +0,0 @@ -# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-] -305.33 -4871800.0 -0.0993 -# Number Of Atoms -2 -# Number Of Groups -1 -# Alkane-group -flexible -# number of atoms -2 -# atomic positions -0 CH3_sp3 0.0 0.0 0.0 -1 CH3_sp3 0.0 0.0 1.54 -# Chiral centers Bond BondDipoles Bend UrayBradley InvBend Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb - 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 -# Bond stretch: atom n1-n2, type, parameters -0 1 RIGID_BOND -# Number of config moves -0 diff --git a/Input/force_field_mixing_rules.def b/Input/force_field_mixing_rules.def deleted file mode 100644 index ed0e56c..0000000 --- a/Input/force_field_mixing_rules.def +++ /dev/null @@ -1,23 +0,0 @@ -# general rule for shifted vs truncated -truncated -# general rule tailcorrections -no -# number of defined interactions -14 -# type interaction, parameters. IMPORTANT: define shortest matches first, so that more specific ones overwrites these -C lennard-jones 52.83 3.43 -H lennard-jones 22.14 2.57 -Zn lennard-jones 62.39 2.46 -N lennard-jones 34.72 3.26 -O lennard-jones 30.19 3.12 -C_co2 lennard-jones 29.93 2.745 -O_co2 lennard-jones 85.66 3.017 -N_n2 lennard-jones 36.0 3.31 -N_com lennard-jones 0.0 0.0 -Lw lennard-jones 0.0 0.0 -Hw lennard-jones 0.0 0.0 -Ow lennard-jones 78.0 3.154 -CH3_sp3 lennard-jones 98.0 3.75 -CH4_sp3 lennard-jones 148.0 3.73 -# general mixing rule for Lennard-Jones -Lorentz-Berthelot diff --git a/Input/methane.def b/Input/methane.def deleted file mode 100644 index 71c15bf..0000000 --- a/Input/methane.def +++ /dev/null @@ -1,18 +0,0 @@ -# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-] -190.564 -4599200.0 -0.01142 -# Number Of Atoms -1 -# Number Of Groups -1 -# Alkane-group -rigid -# number of atoms -1 -# atomic positions -0 CH4_sp3 0.0 0.0 0.0 -# Chiral centers Bond BondDipoles Bend UrayBradley InvBend Torsion Imp. Torsion Bond/Bond Bond/Bend Bend/Bend Bond/Torsion Bend/Torsion IntraVDW Intra ch-ch Intra ch-bd Intra bd-bd - 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -# Number of config moves -0 diff --git a/Input/mps_run b/Input/mps_run deleted file mode 100644 index 933818a..0000000 --- a/Input/mps_run +++ /dev/null @@ -1,16 +0,0 @@ -#!/bin/bash -runs=5 -currentdir=$(pwd) -for ((i = 0; i < $runs; i++)); do - echo $i - mkdir $i - cp $currentdir/* $i/ - cd $currentdir/$i - sed -i 's/xxx/'$i'/g' simulation.input - #sed -i 's/aaa/'$i'/g' simulation.input - #sed -i 's/bbb/'$nexti'/g' simulation.input - ./nvc_main.x > result_111_WholeRange_420_$i & - cd ../ -done - -wait diff --git a/Input/propane.def b/Input/propane.def deleted file mode 100644 index 9802d2a..0000000 --- a/Input/propane.def +++ /dev/null @@ -1,23 +0,0 @@ -# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-] -305.33 -4871800.0 -0.0993 -# Number Of Atoms -3 -# Number Of Groups -1 -# Alkane-group -flexible -# number of atoms -3 -# atomic positions -0 CH3_sp3 0.0 0.0 0.0 -1 CH3_sp3 0.0 0.0 1.54 -2 CH3_sp3 0.0 0.0 -1.54 -# Chiral centers Bond BondDipoles Bend UrayBradley InvBend Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb - 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 -# Bond stretch: atom n1-n2, type, parameters -0 1 RIGID_BOND -0 2 RIGID_BOND -# Number of config moves -0 diff --git a/Input/pseudo_atoms.def b/Input/pseudo_atoms.def deleted file mode 100644 index 0db918f..0000000 --- a/Input/pseudo_atoms.def +++ /dev/null @@ -1,17 +0,0 @@ -#number of pseudo atoms -14 -#type print as chem oxi mass charge pol. -C yes C C 0 12.000 0.000 0.0 -H yes H H 0 1.0000 0.000 0.0 -Zn yes Zn Zn 0 65.390 0.000 0.0 -N yes N N 0 14.000 0.000 0.0 -O yes O O 0 15.999 0.000 0.0 -C_co2 yes C C 0 12.0 0.7000 0.0 -O_co2 yes O O 0 15.9994 -0.35 0.0 -N_n2 yes N N 0 14.0000 -0.4048 0.0 -N_com yes N N 0 0.0000 0.8096 0.0 -Lw yes L L 0 0.0 -1.04 0.0 -Hw yes H H 0 1.000794 0.52 0.0 -Ow yes O O 0 15.9994 0.0 0.0 -CH3_sp3 yes C C 0 15.04246 0.0 0.0 -CH4_sp3 yes C C 0 16.00000 0.0 0.0 diff --git a/Input/readme b/Input/readme deleted file mode 100644 index 890beab..0000000 --- a/Input/readme +++ /dev/null @@ -1,5 +0,0 @@ -This folder contains all the input files needed (and some optional files as well). - -This folder also contains MPS-related files - -uploaded on 03/08/23 diff --git a/Input/simulation.input b/Input/simulation.input deleted file mode 100644 index 4746e2c..0000000 --- a/Input/simulation.input +++ /dev/null @@ -1,48 +0,0 @@ -UseGPUReduction no -Useflag yes - -NumberOfInitializationCycles 10000000 -NumberOfEquilibrationCycles 50000000 -NumberOfProductionCycles 50000000 - -UseMaxStep yes -MaxStepPerCycle 1 - -RestartFile no -RandomSeed xxx - -Widom_Trials 10 -Widom_Orientation 10 -NumberOfBlocks 1 -AdsorbateAllocateSpace 10240 -NumberOfSimulations 1 -SingleSimulation yes - -DifferentFrameworks yes -InputFileType cif -FrameworkName 667 -UnitCells 0 1 1 1 - -ChargeMethod None -Temperature 95 -Pressure 6800 - -OverlapCriteria 1e5 -CutOffVDW 12.8 -CutOffCoulomb 12.0 -EwaldPrecision 1e-6 - -GibbsVolumeChangeProbability 0.1 -GibbsSwapProbability 0.1 - -Component 0 MoleculeName methane - IdealGasRosenbluthWeight 1.0 - FugacityCoefficient 1.0 - TranslationProbability 1.0 - ReinsertionProbability 1.0 - SwapProbability 1.0 - RunTMMC yes - UseBiasOnMacrostate yes - TMMCMin 0 - TMMCMax 420 - CreateNumberOfMolecules 0 diff --git a/Input/start_as_root.sh b/Input/start_as_root.sh deleted file mode 100644 index 98cfdb7..0000000 --- a/Input/start_as_root.sh +++ /dev/null @@ -1,10 +0,0 @@ -#!/bin/bash - -# the following must be performed with root privilege -export CUDA_VISIBLE_DEVICES="0" -# Alvaro suggests that he does not need this following line to run on ALCF -#nvidia-smi -c EXCLUSIVE_PROCESS -#nvidia-cuda-mps-control -d -# no -d? Try it with/without. -# -d is probably for using all the visible devices -nvidia-cuda-mps-control -d diff --git a/Input/stop_as_root.sh b/Input/stop_as_root.sh deleted file mode 100644 index 9102280..0000000 --- a/Input/stop_as_root.sh +++ /dev/null @@ -1,6 +0,0 @@ -#!/bin/bash - -echo quit | nvidia-cuda-mps-control - -#Alvaro says this line is not needed as well... -#nvidia-smi -c DEFAULT