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atomic_configs.py
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atomic_configs.py
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#****************************************************************************
# Copyright (C) 2013 SUNCAT
# This file is distributed under the terms of the
# GNU General Public License. See the file `COPYING'
# in the root directory of the present distribution,
# or http://www.gnu.org/copyleft/gpl.txt .
#****************************************************************************
atomic_configs = [
# 1 H: 1s1
([1, 0, 1],),
# 2 He: 1s2
([1, 0, 2],),
# 3 Li: 1s2 2s1
([1, 0, 2], [2, 0, 1]),
# 4 Be: 1s2 2s2
([1, 0, 2], [2, 0, 2]),
# 5 B: 1s2 2s2 2p1
([1, 0, 2], [2, 0, 2], [2, 1, 1]),
# 6 C: 1s2 2s2 2p2
([1, 0, 2], [2, 0, 2], [2, 1, 2]),
# 7 N: 1s2 2s2 2p3
([1, 0, 2], [2, 0, 2], [2, 1, 3]),
# 8 O: 1s2 2s2 2p4
([1, 0, 2], [2, 0, 2], [2, 1, 4]),
# 9 F: 1s2 2s2 2p5
([1, 0, 2], [2, 0, 2], [2, 1, 5]),
# 10 Ne: 1s2 2s2 2p6
([1, 0, 2], [2, 0, 2], [2, 1, 6]),
# 11 Na: [Ne] 3s1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 1]),
# 12 Mg: [Ne] 3s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2]),
# 13 Al: [Ne] 3s2 3p1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 1]),
# 14 Si: [Ne] 3s2 3p2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 2]),
# 15 P: [Ne] 3s2 3p3
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 3]),
# 16 S: [Ne] 3s2 3p4
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 4]),
# 17 Cl: [Ne] 3s2 3p5
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 5]),
# 18 Ar: [Ne] 3s2 3p6
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6]),
# 19 K: [Ar] 4s1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [4, 0, 1]),
# 20 Ca: [Ar] 4s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [4, 0, 2]),
# 21 Sc: [Ar] 3d1 4s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 1], [4, 0, 2]),
# 22 Ti: [Ar] 3d2 4s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 2], [4, 0, 2]),
# 23 V: [Ar] 3d3 4s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 3], [4, 0, 2]),
# 24 Cr: [Ar] 3d5 4s1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 5], [4, 0, 1]),
# 25 Mn: [Ar] 3d5 4s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 5], [4, 0, 2]),
# 26 Fe: [Ar] 3d6 4s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 6], [4, 0, 2]),
# 27 Co: [Ar] 3d7 4s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 7], [4, 0, 2]),
# 28 Ni: [Ar] 3d8 4s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 8], [4, 0, 2]),
# 29 Cu: [Ar] 3d10 4s1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 1]),
# 30 Zn: [Ar] 3d10 4s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2]),
# 31 Ga: [Ar] 3d10 4s2 4p1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 1]),
# 32 Ge: [Ar] 3d10 4s2 4p2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 2]),
# 33 As: [Ar] 3d10 4s2 4p3
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 3]),
# 34 Se: [Ar] 3d10 4s2 4p4
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 4]),
# 35 Br: [Ar] 3d10 4s2 4p5
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 5]),
# 36 Kr: [Ar] 3d10 4s2 4p6
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6]),
# 37 Rb: [Kr] 5s1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [5, 0, 1]),
# 38 Sr: [Kr] 5s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [5, 0, 2]),
# 39 Y: [Kr] 4d1 5s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 1], [5, 0, 2]),
# 40 Zr: [Kr] 4d2 5s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 2], [5, 0, 2]),
# 41 Nb: [Kr] 4d4 5s1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 4], [5, 0, 1]),
# 42 Mo: [Kr] 4d5 5s1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 5], [5, 0, 1]),
# 43 Tc: [Kr] 4d5 5s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 5], [5, 0, 2]),
# 44 Ru: [Kr] 4d7 5s1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 7], [5, 0, 1]),
# 45 Rh: [Kr] 4d8 5s1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 8], [5, 0, 1]),
# 46 Pd: [Kr] 4d10
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10]),
# 47 Ag: [Kr] 4d10 5s1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 1]),
# 48 Cd: [Kr] 4d10 5s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2]),
# 49 In: [Kr] 4d10 5s2 5p1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 1]),
# 50 Sn: [Kr] 4d10 5s2 5p2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 2]),
# 51 Sb: [Kr] 4d10 5s2 5p3
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 3]),
# 52 Te: [Kr] 4d10 5s2 5p4
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 4]),
# 53 I: [Kr] 4d10 5s2 5p5
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 5]),
# 54 Xe: [Kr] 4d10 5s2 5p6
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6]),
# 55 Cs: [Xe] 6s1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [6, 0, 1]),
# 56 Ba: [Xe] 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [6, 0, 2]),
# 57 La: [Xe] 5d1 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [5, 2, 1], [6, 0, 2]),
# 58 Ce: [Xe] 4f1 5d1 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 1], [5, 2, 1], [6, 0, 2]),
# 59 Pr: [Xe] 4f3 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 3], [6, 0, 2]),
# 60 Nd: [Xe] 4f4 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 4], [6, 0, 2]),
# 61 Pm: [Xe] 4f5 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 5], [6, 0, 2]),
# 62 Sm: [Xe] 4f6 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 6], [6, 0, 2]),
# 63 Eu: [Xe] 4f7 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 7], [6, 0, 2]),
# 64 Gd: [Xe] 4f7 5d1 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 7], [5, 2, 1], [6, 0, 2]),
# 65 Tb: [Xe] 4f9 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 9], [6, 0, 2]),
# 66 Dy: [Xe] 4f10 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 10], [6, 0, 2]),
# 67 Ho: [Xe] 4f11 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 11], [6, 0, 2]),
# 68 Er: [Xe] 4f12 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 12], [6, 0, 2]),
# 69 Tm: [Xe] 4f13 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 13], [6, 0, 2]),
# 70 Yb: [Xe] 4f14 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14], [6, 0, 2]),
# 71 Lu: [Xe] 4f14 5d1 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14], [5, 2, 1], [6, 0, 2]),
# 72 Hf: [Xe] 4f14 5d2 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14], [5, 2, 2], [6, 0, 2]),
# 73 Ta: [Xe] 4f14 5d3 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14], [5, 2, 3], [6, 0, 2]),
# 74 W: [Xe] 4f14 5d4 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14], [5, 2, 4], [6, 0, 2]),
# 75 Re: [Xe] 4f14 5d5 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14], [5, 2, 5], [6, 0, 2]),
# 76 Os: [Xe] 4f14 5d6 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14], [5, 2, 6], [6, 0, 2]),
# 77 Ir: [Xe] 4f14 5d7 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14], [5, 2, 7], [6, 0, 2]),
# 78 Pt: [Xe] 4f14 5d9 6s1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14], [5, 2, 9], [6, 0, 1]),
# 79 Au: [Xe] 4f14 5d10 6s1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14], [5, 2, 10], [6, 0, 1]),
# 80 Hg: [Xe] 4f14 5d10 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14], [5, 2, 10], [6, 0, 2]),
# 81 Tl: [Xe] 4f14 5d10 6s2 6p1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14], [5, 2, 10], [6, 0, 2], [6, 1, 1]),
# 82 Pb: [Xe] 4f14 5d10 6s2 6p2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14], [5, 2, 10], [6, 0, 2], [6, 1, 2]),
# 83 Bi: [Xe] 4f14 5d10 6s2 6p3
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14], [5, 2, 10], [6, 0, 2], [6, 1, 3]),
# 84 Po: [Xe] 4f14 5d10 6s2 6p4
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14], [5, 2, 10], [6, 0, 2], [6, 1, 4]),
# 85 At: [Xe] 4f14 5d10 6s2 6p5
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14], [5, 2, 10], [6, 0, 2], [6, 1, 5]),
# 86 Rn: [Xe] 4f14 5d10 6s2 6p6
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14], [5, 2, 10], [6, 0, 2], [6, 1, 6]),
# 87 Fr: [Rn] 7s1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14], [5, 2, 10], [6, 0, 2], [6, 1, 6], [7, 0, 1]),
# 88 Ra: [Rn] 7s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14], [5, 2, 10], [6, 0, 2], [6, 1, 6], [7, 0, 2]),
# 89 Ac: [Rn] 6d1 7s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14], [5, 2, 10], [6, 0, 2], [6, 1, 6], [6, 2, 1], [7, 0, 2]),
# 90 Th: [Rn] 6d2 7s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10], [4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14], [5, 2, 10], [6, 0, 2], [6, 1, 6], [6, 2, 2], [7, 0, 2])
]
atomic_configs_dict = {
'H': ( '', [ '1s' ], 1, 'Hydrogen' ),
'He': ( '', [ '1s2' ], 2, 'Helium' ),
'Li': ( '', [ '1s2', '2s' ], 3, 'Lithium' ),
'Be': ( '', [ '1s2', '2s2' ], 4, 'Beryllium' ),
'B': ( '', [ '1s2', '2s2', '2p' ], 5, 'Boron' ),
'C': ( '', [ '1s2', '2s2', '2p2' ], 6, 'Carbon' ),
'N': ( '', [ '1s2', '2s2', '2p3' ], 7, 'Nitrogen' ),
'O': ( '', [ '1s2', '2s2', '2p4' ], 8, 'Oxygen' ),
'F': ( '', [ '1s2', '2s2', '2p5' ], 9, 'Fluorine' ),
'Ne': ( '', [ '1s2', '2s2', '2p6' ], 10, 'Neon' ),
'Na': ( 'Ne', [ '3s' ], 11, 'Sodium' ),
'Mg': ( 'Ne', [ '3s2' ], 12, 'Magnesium' ),
'Al': ( 'Ne', [ '3s2', '3p' ], 13, 'Aluminum' ),
'Si': ( 'Ne', [ '3s2', '3p2' ], 14, 'Silicon' ),
'P': ( 'Ne', [ '3s2', '3p3' ], 15, 'Phosphorus' ),
'S': ( 'Ne', [ '3s2', '3p4' ], 16, 'Sulfur' ),
'Cl': ( 'Ne', [ '3s2', '3p5' ], 17, 'Chlorine' ),
'Ar': ( 'Ne', [ '3s2', '3p6' ], 18, 'Argon' ),
'K': ( 'Ar', [ '4s' ], 19, 'Potassium' ),
'Ca': ( 'Ar', [ '4s2' ], 20, 'Calcium' ),
'Sc': ( 'Ar', [ '3d', '4s2' ], 21, 'Scandium' ),
'Ti': ( 'Ar', [ '3d2', '4s2' ], 22, 'Titanium' ),
'V': ( 'Ar', [ '3d3', '4s2' ], 23, 'Vanadium' ),
'Cr': ( 'Ar', [ '3d5', '4s' ], 24, 'Chromium' ),
'Mn': ( 'Ar', [ '3d5', '4s2' ], 25, 'Manganese' ),
'Fe': ( 'Ar', [ '3d6', '4s2' ], 26, 'Iron' ),
'Co': ( 'Ar', [ '3d7', '4s2' ], 27, 'Cobalt' ),
'Ni': ( 'Ar', [ '3d8', '4s2' ], 28, 'Nickel' ),
'Cu': ( 'Ar', [ '3d10', '4s' ], 29, 'Copper' ),
'Zn': ( 'Ar', [ '3d10', '4s2' ], 30, 'Zinc' ),
'Ga': ( 'Ar', [ '3d10', '4s2', '4p' ], 31, 'Gallium' ),
'Ge': ( 'Ar', [ '3d10', '4s2', '4p2' ], 32, 'Germanium' ),
'As': ( 'Ar', [ '3d10', '4s2', '4p3' ], 33, 'Arsenic' ),
'Se': ( 'Ar', [ '3d10', '4s2', '4p4' ], 34, 'Selenium' ),
'Br': ( 'Ar', [ '3d10', '4s2', '4p5' ], 35, 'Bromine' ),
'Kr': ( 'Ar', [ '3d10', '4s2', '4p6' ], 36, 'Krypton' ),
'Rb': ( 'Kr', [ '5s' ], 37, 'Rubidium' ),
'Sr': ( 'Kr', [ '5s2' ], 38, 'Strontium' ),
'Y': ( 'Kr', [ '4d', '5s2' ], 39, 'Yttrium' ),
'Zr': ( 'Kr', [ '4d2', '5s2' ], 40, 'Zirconium' ),
'Nb': ( 'Kr', [ '4d4', '5s' ], 41, 'Niobium' ),
'Mo': ( 'Kr', [ '4d5', '5s' ], 42, 'Molybdenum' ),
'Tc': ( 'Kr', [ '4d5', '5s2' ], 43, 'Technetium' ),
'Ru': ( 'Kr', [ '4d7', '5s' ], 44, 'Ruthenium' ),
'Rh': ( 'Kr', [ '4d8', '5s' ], 45, 'Rhodium' ),
'Pd': ( 'Kr', [ '4d10' ], 46, 'Palladium' ),
'Ag': ( 'Kr', [ '4d10', '5s' ], 47, 'Silver' ),
'Cd': ( 'Kr', [ '4d10', '5s2' ], 48, 'Cadmium' ),
'In': ( 'Kr', [ '4d10', '5s2', '5p' ], 49, 'Indium' ),
'Sn': ( 'Kr', [ '4d10', '5s2', '5p2' ], 50, 'Tin' ),
'Sb': ( 'Kr', [ '4d10', '5s2', '5p3' ], 51, 'Antimony' ),
'Te': ( 'Kr', [ '4d10', '5s2', '5p4' ], 52, 'Tellurium' ),
'I': ( 'Kr', [ '4d10', '5s2', '5p5' ], 53, 'Iodine' ),
'Xe': ( 'Kr', [ '4d10', '5s2', '5p6' ], 54, 'Xenon' ),
'Cs': ( 'Xe', [ '6s' ], 55, 'Cesium' ),
'Ba': ( 'Xe', [ '6s2' ], 56, 'Barium' ),
'La': ( 'Xe', [ '5d', '6s2' ], 57, 'Lanthanum' ),
'Ce': ( 'Xe', [ '4f', '5d', '6s2' ], 58, 'Cerium' ),
'Pr': ( 'Xe', [ '4f3', '6s2' ], 59, 'Praseodymium' ),
'Nd': ( 'Xe', [ '4f4', '6s2' ], 60, 'Neodymium' ),
'Pm': ( 'Xe', [ '4f5', '6s2' ], 61, 'Promethium' ),
'Sm': ( 'Xe', [ '4f6', '6s2' ], 62, 'Samarium' ),
'Eu': ( 'Xe', [ '4f7', '6s2' ], 63, 'Europium' ),
'Gd': ( 'Xe', [ '4f7', '5d', '6s2' ], 64, 'Gadolinium' ),
'Tb': ( 'Xe', [ '4f9', '6s2' ], 65, 'Terbium' ),
'Dy': ( 'Xe', [ '4f10', '6s2' ], 66, 'Dysprosium' ),
'Ho': ( 'Xe', [ '4f11', '6s2' ], 67, 'Holmium' ),
'Er': ( 'Xe', [ '4f12', '6s2' ], 68, 'Erbium' ),
'Tm': ( 'Xe', [ '4f13', '6s2' ], 69, 'Thulium' ),
'Yb': ( 'Xe', [ '4f14', '6s2' ], 70, 'Ytterbium' ),
'Lu': ( 'Xe', [ '4f14', '5d', '6s2' ], 71, 'Lutetium' ),
'Hf': ( 'Xe', [ '4f14', '5d2', '6s2' ], 72, 'Hafnium' ),
'Ta': ( 'Xe', [ '4f14', '5d3', '6s2' ], 73, 'Tantalum' ),
'W': ( 'Xe', [ '4f14', '5d4', '6s2' ], 74, 'Tungsten' ),
'Re': ( 'Xe', [ '4f14', '5d5', '6s2' ], 75, 'Rhenium' ),
'Os': ( 'Xe', [ '4f14', '5d6', '6s2' ], 76, 'Osmium' ),
'Ir': ( 'Xe', [ '4f14', '5d7', '6s2' ], 77, 'Iridium' ),
'Pt': ( 'Xe', [ '4f14', '5d9', '6s' ], 78, 'Platinum' ),
'Au': ( 'Xe', [ '4f14', '5d10', '6s' ], 79, 'Gold' ),
'Hg': ( 'Xe', [ '4f14', '5d10', '6s2' ], 80, 'Mercury' ),
'Tl': ( 'Xe', [ '4f14', '5d10', '6s2', '6p' ], 81, 'Thallium' ),
'Pb': ( 'Xe', [ '4f14', '5d10', '6s2', '6p2' ], 82, 'Lead' ),
'Bi': ( 'Xe', [ '4f14', '5d10', '6s2', '6p3' ], 83, 'Bismuth' ),
'Po': ( 'Xe', [ '4f14', '5d10', '6s2', '6p4' ], 84, 'Polonium' ),
'At': ( 'Xe', [ '4f14', '5d10', '6s2', '6p5' ], 85, 'Astatine' ),
'Rn': ( 'Xe', [ '4f14', '5d10', '6s2', '6p6' ], 86, 'Radon' ),
'Fr': ( 'Rn', [ '7s' ], 87, 'Francium' ),
'Ra': ( 'Rn', [ '7s2' ], 88, 'Radium' ),
'Ac': ( 'Rn', [ '6d', '7s2' ], 89, 'Actinium' ),
'Th': ( 'Rn', [ '6d2', '7s2' ], 90, 'Thorium' )
}
ldict = {'s': 0, 'p': 1, 'd': 2, 'f': 3}
def hundmagperchannel(channel):
"""
returns the magnetization according to Hund for a channel
in the form of e.g. '5d8'
"""
l = ldict[channel[1]]
if len(channel)==2:
nelec = 1
else:
nelec = int(channel[2:])
nstates = 2*l+1
if nelec>nstates:
return 2*nstates-nelec
else:
return nelec
def hundmag(s):
"""
returns the magnetization according to Hund
s can either be an atomic symbol or a list of valence states,
e.g. ['4f7', '5d', '6s2']
"""
mag = 0
if hasattr(s, 'upper'):
configs = atomic_configs_dict[s][1]
else:
configs = s
for c in configs:
mag += hundmagperchannel(c)
return mag