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A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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CMMDE/lib/cmmde_data.py

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import numpy as np
from ase.data.vdw import vdw_radii
__all__ = ['vdw_radii', 'chemical_symbols', 'ground_state_magnetic_moments',
'reference_states', 'atomic_names', 'atomic_masses',
'atomic_numbers', 'covalent_radii']
chemical_symbols = [
# 0
'X',
# 1
'H', 'He',
# 2
'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne',
# 3
'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar',
# 4
'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn',
'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr',
# 5
'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd',
'In', 'Sn', 'Sb', 'Te', 'I', 'Xe',
# 6
'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy',
'Ho', 'Er', 'Tm', 'Yb', 'Lu',
'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi',
'Po', 'At', 'Rn',
# 7
'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk',
'Cf', 'Es', 'Fm', 'Md', 'No', 'Lr',
'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', 'Rg', 'Cn', 'Nh', 'Fl', 'Mc',
'Lv', 'Ts', 'Og']
atomic_numbers = {}
for Z, symbol in enumerate(chemical_symbols):
atomic_numbers[symbol] = Z
# IUPAC version dated 28 November 2016
atomic_names = [
'', 'Hydrogen', 'Helium', 'Lithium', 'Beryllium', 'Boron',
'Carbon', 'Nitrogen', 'Oxygen', 'Fluorine', 'Neon', 'Sodium',
'Magnesium', 'Aluminium', 'Silicon', 'Phosphorus', 'Sulfur',
'Chlorine', 'Argon', 'Potassium', 'Calcium', 'Scandium',
'Titanium', 'Vanadium', 'Chromium', 'Manganese', 'Iron',
'Cobalt', 'Nickel', 'Copper', 'Zinc', 'Gallium', 'Germanium',
'Arsenic', 'Selenium', 'Bromine', 'Krypton', 'Rubidium',
'Strontium', 'Yttrium', 'Zirconium', 'Niobium', 'Molybdenum',
'Technetium', 'Ruthenium', 'Rhodium', 'Palladium', 'Silver',
'Cadmium', 'Indium', 'Tin', 'Antimony', 'Tellurium',
'Iodine', 'Xenon', 'Caesium', 'Barium', 'Lanthanum',
'Cerium', 'Praseodymium', 'Neodymium', 'Promethium',
'Samarium', 'Europium', 'Gadolinium', 'Terbium',
'Dysprosium', 'Holmium', 'Erbium', 'Thulium', 'Ytterbium',
'Lutetium', 'Hafnium', 'Tantalum', 'Tungsten', 'Rhenium',
'Osmium', 'Iridium', 'Platinum', 'Gold', 'Mercury',
'Thallium', 'Lead', 'Bismuth', 'Polonium', 'Astatine',
'Radon', 'Francium', 'Radium', 'Actinium', 'Thorium',
'Protactinium', 'Uranium', 'Neptunium', 'Plutonium',
'Americium', 'Curium', 'Berkelium', 'Californium',
'Einsteinium', 'Fermium', 'Mendelevium', 'Nobelium',
'Lawrencium', 'Rutherfordium', 'Dubnium', 'Seaborgium',
'Bohrium', 'Hassium', 'Meitnerium', 'Darmastadtium',
'Roentgenium', 'Copernicium', 'Nihonium', 'Flerovium',
'Moscovium', 'Livermorium', 'Tennessine', 'Oganesson']
# Atomic masses are based on:
#
# Meija, J., Coplen, T., Berglund, M., et al. (2016). Atomic weights of
# the elements 2013 (IUPAC Technical Report). Pure and Applied Chemistry,
# 88(3), pp. 265-291. Retrieved 30 Nov. 2016,
# from doi:10.1515/pac-2015-0305
#
# Standard atomic weights are taken from Table 1: "Standard atomic weights
# 2013", with the uncertainties ignored.
# For hydrogen, helium, boron, carbon, nitrogen, oxygen, magnesium, silicon,
# sulfur, chlorine, bromine and thallium, where the weights are given as a
# range the "conventional" weights are taken from Table 3 and the ranges are
# given in the comments.
# The mass of the most stable isotope (in Table 4) is used for elements
# where there the element has no stable isotopes (to avoid NaNs): Tc, Pm,
# Po, At, Rn, Fr, Ra, Ac, everything after Np
atomic_masses_iupac2016 = np.array([
1.0, # X
1.008, # H [1.00784, 1.00811]
4.002602, # He
6.94, # Li [6.938, 6.997]
9.0121831, # Be
10.81, # B [10.806, 10.821]
12.011, # C [12.0096, 12.0116]
14.007, # N [14.00643, 14.00728]
15.999, # O [15.99903, 15.99977]
18.998403163, # F
20.1797, # Ne
22.98976928, # Na
24.305, # Mg [24.304, 24.307]
26.9815385, # Al
28.085, # Si [28.084, 28.086]
30.973761998, # P
32.06, # S [32.059, 32.076]
35.45, # Cl [35.446, 35.457]
39.948, # Ar
39.0983, # K
40.078, # Ca
44.955908, # Sc
47.867, # Ti
50.9415, # V
51.9961, # Cr
54.938044, # Mn
55.845, # Fe
58.933194, # Co
58.6934, # Ni
63.546, # Cu
65.38, # Zn
69.723, # Ga
72.630, # Ge
74.921595, # As
78.971, # Se
79.904, # Br [79.901, 79.907]
83.798, # Kr
85.4678, # Rb
87.62, # Sr
88.90584, # Y
91.224, # Zr
92.90637, # Nb
95.95, # Mo
97.90721, # 98Tc
101.07, # Ru
102.90550, # Rh
106.42, # Pd
107.8682, # Ag
112.414, # Cd
114.818, # In
118.710, # Sn
121.760, # Sb
127.60, # Te
126.90447, # I
131.293, # Xe
132.90545196, # Cs
137.327, # Ba
138.90547, # La
140.116, # Ce
140.90766, # Pr
144.242, # Nd
144.91276, # 145Pm
150.36, # Sm
151.964, # Eu
157.25, # Gd
158.92535, # Tb
162.500, # Dy
164.93033, # Ho
167.259, # Er
168.93422, # Tm
173.054, # Yb
174.9668, # Lu
178.49, # Hf
180.94788, # Ta
183.84, # W
186.207, # Re
190.23, # Os
192.217, # Ir
195.084, # Pt
196.966569, # Au
200.592, # Hg
204.38, # Tl [204.382, 204.385]
207.2, # Pb
208.98040, # Bi
208.98243, # 209Po
209.98715, # 210At
222.01758, # 222Rn
223.01974, # 223Fr
226.02541, # 226Ra
227.02775, # 227Ac
232.0377, # Th
231.03588, # Pa
238.02891, # U
237.04817, # 237Np
244.06421, # 244Pu
243.06138, # 243Am
247.07035, # 247Cm
247.07031, # 247Bk
251.07959, # 251Cf
252.0830, # 252Es
257.09511, # 257Fm
258.09843, # 258Md
259.1010, # 259No
262.110, # 262Lr
267.122, # 267Rf
268.126, # 268Db
271.134, # 271Sg
270.133, # 270Bh
269.1338, # 269Hs
278.156, # 278Mt
281.165, # 281Ds
281.166, # 281Rg
285.177, # 285Cn
286.182, # 286Nh
289.190, # 289Fl
289.194, # 289Mc
293.204, # 293Lv
293.208, # 293Ts
294.214, # 294Og
])
# set atomic_masses to most recent version
atomic_masses = atomic_masses_iupac2016
atomic_masses_legacy = np.array([
1.00000, # X
1.00794, # H
4.00260, # He
6.94100, # Li
9.01218, # Be
10.81100, # B
12.01100, # C
14.00670, # N
15.99940, # O
18.99840, # F
20.17970, # Ne
22.98977, # Na
24.30500, # Mg
26.98154, # Al
28.08550, # Si
30.97376, # P
32.06600, # S
35.45270, # Cl
39.94800, # Ar
39.09830, # K
40.07800, # Ca
44.95590, # Sc
47.88000, # Ti
50.94150, # V
51.99600, # Cr
54.93800, # Mn
55.84700, # Fe
58.93320, # Co
58.69340, # Ni
63.54600, # Cu
65.39000, # Zn
69.72300, # Ga
72.61000, # Ge
74.92160, # As
78.96000, # Se
79.90400, # Br
83.80000, # Kr
85.46780, # Rb
87.62000, # Sr
88.90590, # Y
91.22400, # Zr
92.90640, # Nb
95.94000, # Mo
np.nan, # Tc
101.07000, # Ru
102.90550, # Rh
106.42000, # Pd
107.86800, # Ag
112.41000, # Cd
114.82000, # In
118.71000, # Sn
121.75700, # Sb
127.60000, # Te
126.90450, # I
131.29000, # Xe
132.90540, # Cs
137.33000, # Ba
138.90550, # La
140.12000, # Ce
140.90770, # Pr
144.24000, # Nd
np.nan, # Pm
150.36000, # Sm
151.96500, # Eu
157.25000, # Gd
158.92530, # Tb
162.50000, # Dy
164.93030, # Ho
167.26000, # Er
168.93420, # Tm
173.04000, # Yb
174.96700, # Lu
178.49000, # Hf
180.94790, # Ta
183.85000, # W
186.20700, # Re
190.20000, # Os
192.22000, # Ir
195.08000, # Pt
196.96650, # Au
200.59000, # Hg
204.38300, # Tl
207.20000, # Pb
208.98040, # Bi
np.nan, # Po
np.nan, # At
np.nan, # Rn
np.nan, # Fr
226.02540, # Ra
np.nan, # Ac
232.03810, # Th
231.03590, # Pa
238.02900, # U
237.04820, # Np
np.nan, # Pu
np.nan, # Am
np.nan, # Cm
np.nan, # Bk
np.nan, # Cf
np.nan, # Es
np.nan, # Fm
np.nan, # Md
np.nan, # No
np.nan # Lw
])
atomic_masses_common = np.array([
1.0, # X
1.00782503223, # H
4.00260325413, # He
7.0160034366, # Li
9.012183065, # Be
11.00930536, # B
12.0000000, # C
14.00307400443, # N
15.99491461957, # O
18.99840316273, # F
19.9924401762, # Ne
22.9897692820, # Na
23.985041697, # Mg
26.98153853, # Al
27.97692653465, # Si
30.97376199842, # P
31.9720711744, # S
34.968852682, # Cl
39.9623831237, # Ar
38.9637064864, # K
39.962590863, # Ca
44.95590828, # Sc
47.94794198, # Ti
50.94395704, # V
51.94050623, # Cr
54.93804391, # Mn
55.93493633, # Fe
58.93319429, # Co
57.93534241, # Ni
62.92959772, # Cu
63.92914201, # Zn
68.9255735, # Ga
73.921177761, # Ge
74.92159457, # As
79.9165218, # Se
78.9183376, # Br
83.9114977282, # Kr
84.9117897379, # Rb
87.9056125, # Sr
88.9058403, # Y
89.9046977, # Zr
92.9063730, # Nb
97.90540482, # Mo
96.9063667, # Tc
101.9043441, # Ru
102.9054980, # Rh
105.9034804, # Pd
106.9050916, # Ag
113.90336509, # Cd
114.903878776, # In
119.90220163, # Sn
120.9038120, # Sb
129.906222748, # Te
126.9044719, # I
131.9041550856, # Xe
132.9054519610, # Cs
137.90524700, # Ba
138.9063563, # La
139.9054431, # Ce
140.9076576, # Pr
141.9077290, # Nd
144.9127559, # Pm
151.9197397, # Sm
152.9212380, # Eu
157.9241123, # Gd
158.9253547, # Tb
163.9291819, # Dy
164.9303288, # Ho
165.9302995, # Er
168.9342179, # Tm
173.9388664, # Yb
174.9407752, # Lu
179.9465570, # Hf
180.9479958, # Ta
183.95093092, # W
186.9557501, # Re
191.9614770, # Os
192.9629216, # Ir
194.9647917, # Pt
196.96656879, # Au
201.97064340, # Hg
204.9744278, # Tl
207.9766525, # Pb
208.9803991, # Bi
208.9824308, # Po
209.9871479, # At
222.0175782, # Rn
223.0197360, # Fr
226.0254103, # Ra
227.0277523, # Ac
232.0380558, # Th
231.0358842, # Pa
238.0507884, # U
237.0481736, # Np
244.0642053, # Pu
243.0613813, # Am
247.0703541, # Cm
247.0703073, # Bk
251.0795886, # Cf
252.082980, # Es
257.0951061, # Fm
258.0984315, # Md
259.10103, # No
262.10961, # Lr
267.12179, # Rf
268.12567, # Db
271.13393, # Sg
272.13826, # Bh
270.13429, # Hs
276.15159, # Mt
281.16451, # Ds
280.16514, # Rg
285.17712, # Cn
284.17873, # Nh
289.19042, # Fl
288.19274, # Mc
293.20449, # Lv
292.20746, # Ts
294.21392, # Og
])
# Covalent radii from:
#
# Covalent radii revisited,
# Beatriz Cordero, Verónica Gómez, Ana E. Platero-Prats, Marc Revés,
# Jorge Echeverría, Eduard Cremades, Flavia Barragán and Santiago Alvarez,
# Dalton Trans., 2008, 2832-2838 DOI:10.1039/B801115J
missing = 0.2
covalent_radii = np.array([
missing, # X
0.31, # H
0.28, # He
1.28, # Li
0.96, # Be
0.84, # B
0.76, # C
0.71, # N
0.66, # O
0.57, # F
0.58, # Ne
1.66, # Na
1.41, # Mg
1.21, # Al
1.11, # Si
1.07, # P
1.05, # S
1.02, # Cl
1.06, # Ar
2.03, # K
1.76, # Ca
1.70, # Sc
1.60, # Ti
1.53, # V
1.39, # Cr
1.39, # Mn
1.32, # Fe
1.26, # Co
1.24, # Ni
1.32, # Cu
1.22, # Zn
1.22, # Ga
1.20, # Ge
1.19, # As
1.20, # Se
1.20, # Br
1.16, # Kr
2.20, # Rb
1.95, # Sr
1.90, # Y
1.75, # Zr
1.64, # Nb
1.54, # Mo
1.47, # Tc
1.46, # Ru
1.42, # Rh
1.39, # Pd
1.45, # Ag
1.44, # Cd
1.42, # In
1.39, # Sn
1.39, # Sb
1.38, # Te
1.39, # I
1.40, # Xe
2.44, # Cs
2.15, # Ba
2.07, # La
2.04, # Ce
2.03, # Pr
2.01, # Nd
1.99, # Pm
1.98, # Sm
1.98, # Eu
1.96, # Gd
1.94, # Tb
1.92, # Dy
1.92, # Ho
1.89, # Er
1.90, # Tm
1.87, # Yb
1.87, # Lu
1.75, # Hf
1.70, # Ta
1.62, # W
1.51, # Re
1.44, # Os
1.41, # Ir
1.36, # Pt
1.36, # Au
1.32, # Hg
1.45, # Tl
1.46, # Pb
1.48, # Bi
1.40, # Po
1.50, # At
1.50, # Rn
2.60, # Fr
2.21, # Ra
2.15, # Ac
2.06, # Th
2.00, # Pa
1.96, # U
1.90, # Np
1.87, # Pu
1.80, # Am
1.69, # Cm
missing, # Bk
missing, # Cf
missing, # Es
missing, # Fm
missing, # Md
missing, # No
missing, # Lr
missing, # Rf
missing, # Db
missing, # Sg
missing, # Bh
missing, # Hs
missing, # Mt
missing, # Ds
missing, # Rg
missing, # Cn
missing, # Nh
missing, # Fl
missing, # Mc
missing, # Lv
missing, # Ts
missing, # Og
])
# This data is from Ashcroft and Mermin.
# Most constants are listed in periodic table, inside front cover.
# Reference states that have a non-trivial basis have a 'basis' key.
# If the basis is None, it means it has a basis but we have not tabulated it.
# For basis of RHL systems (represented here as basis_x) see page 127.
# For TET systems see page 127, too.
reference_states = [
None, # X
{'symmetry': 'diatom', 'd': 0.74}, # H
{'symmetry': 'atom'}, # He
{'symmetry': 'bcc', 'a': 3.49}, # Li
{'symmetry': 'hcp', 'c/a': 1.567, 'a': 2.29}, # Be
{'symmetry': 'tetragonal', 'c/a': 0.576, 'a': 8.73, # B
'basis': None},
{'symmetry': 'diamond', 'a': 3.57}, # C
{'symmetry': 'diatom', 'd': 1.10}, # N
{'symmetry': 'diatom', 'd': 1.21}, # O
{'symmetry': 'diatom', 'd': 1.42}, # F
{'symmetry': 'fcc', 'a': 4.43}, # Ne
{'symmetry': 'bcc', 'a': 4.23}, # Na
{'symmetry': 'hcp', 'c/a': 1.624, 'a': 3.21}, # Mg
{'symmetry': 'fcc', 'a': 4.05}, # Al
{'symmetry': 'diamond', 'a': 5.43}, # Si
{'symmetry': 'cubic', 'a': 7.17, # P
'basis': None},
{'symmetry': 'orthorhombic', 'c/a': 2.339, 'a': 10.47, 'b/a': 1.229, # S
'basis': None},
{'symmetry': 'orthorhombic', 'c/a': 1.324, 'a': 6.24, 'b/a': 0.718, # Cl
'basis': None},
{'symmetry': 'fcc', 'a': 5.26}, # Ar
{'symmetry': 'bcc', 'a': 5.23}, # K
{'symmetry': 'fcc', 'a': 5.58}, # Ca
{'symmetry': 'hcp', 'c/a': 1.594, 'a': 3.31}, # Sc
{'symmetry': 'hcp', 'c/a': 1.588, 'a': 2.95}, # Ti
{'symmetry': 'bcc', 'a': 3.02}, # V
{'symmetry': 'bcc', 'a': 2.88}, # Cr
{'symmetry': 'cubic', 'a': 8.89, # Mn
'basis': None},
{'symmetry': 'bcc', 'a': 2.87}, # Fe
{'symmetry': 'hcp', 'c/a': 1.622, 'a': 2.51}, # Co
{'symmetry': 'fcc', 'a': 3.52}, # Ni
{'symmetry': 'fcc', 'a': 3.61}, # Cu
{'symmetry': 'hcp', 'c/a': 1.856, 'a': 2.66}, # Zn
{'symmetry': 'orthorhombic', 'c/a': 1.695, 'a': 4.51, 'b/a': 1.001, # Ga
'basis': None},
{'symmetry': 'diamond', 'a': 5.66}, # Ge
{'symmetry': 'rhombohedral', 'a': 4.13, 'alpha': 54.10, # As
'basis_x': np.array(0.226) * (-1, 1)},
{'symmetry': 'hcp', 'c/a': 1.136, 'a': 4.36, # Se
'basis': None}, # Needs 3-atom basis
{'symmetry': 'orthorhombic', 'c/a': 1.307, 'a': 6.67, 'b/a': 0.672, # Br
'basis': None},
{'symmetry': 'fcc', 'a': 5.72}, # Kr
{'symmetry': 'bcc', 'a': 5.59}, # Rb
{'symmetry': 'fcc', 'a': 6.08}, # Sr
{'symmetry': 'hcp', 'c/a': 1.571, 'a': 3.65}, # Y
{'symmetry': 'hcp', 'c/a': 1.593, 'a': 3.23}, # Zr
{'symmetry': 'bcc', 'a': 3.30}, # Nb
{'symmetry': 'bcc', 'a': 3.15}, # Mo
{'symmetry': 'hcp', 'c/a': 1.604, 'a': 2.74}, # Tc
{'symmetry': 'hcp', 'c/a': 1.584, 'a': 2.70}, # Ru
{'symmetry': 'fcc', 'a': 3.80}, # Rh
{'symmetry': 'fcc', 'a': 3.89}, # Pd
{'symmetry': 'fcc', 'a': 4.09}, # Ag
{'symmetry': 'hcp', 'c/a': 1.886, 'a': 2.98}, # Cd
# For In, A&M give a face-centered cell; we need some sqrt2 conversions.
{'symmetry': 'bct', 'c/a': 1.076 * 2**.5, 'a': 4.59 / 2**.5}, # In
{'symmetry': 'bct', 'c/a': 0.546, 'a': 5.82, # Sn
'basis': [[0.0, 0.0, 0.0], [0.25, 0.75, 0.5]]},
{'symmetry': 'rhombohedral', 'a': 4.51, 'alpha': 57.60, # Sb
'basis_x': np.array(0.233) * (-1, 1)},
{'symmetry': 'hcp', 'c/a': 1.330, 'a': 4.45, # Te
'basis': None}, # Te needs a 3-atom basis.
{'symmetry': 'orthorhombic', 'c/a': 1.347, 'a': 7.27, 'b/a': 0.659, # I
'basis': None},
{'symmetry': 'fcc', 'a': 6.20}, # Xe
{'symmetry': 'bcc', 'a': 6.05}, # Cs
{'symmetry': 'bcc', 'a': 5.02}, # Ba
{'symmetry': 'hcp', 'c/a': 1.619, 'a': 3.75}, # La
{'symmetry': 'fcc', 'a': 5.16}, # Ce
{'symmetry': 'hcp', 'c/a': 1.614, 'a': 3.67}, # Pr
{'symmetry': 'hcp', 'c/a': 1.614, 'a': 3.66}, # Nd
None, # Pm
{'symmetry': 'rhombohedral', 'a': 9.00, 'alpha': 23.13,
'basis_x': np.array(0.222) * (0, -1, 1)}, # Sm
{'symmetry': 'bcc', 'a': 4.61}, # Eu
{'symmetry': 'hcp', 'c/a': 1.588, 'a': 3.64}, # Gd
{'symmetry': 'hcp', 'c/a': 1.581, 'a': 3.60}, # Th
{'symmetry': 'hcp', 'c/a': 1.573, 'a': 3.59}, # Dy
{'symmetry': 'hcp', 'c/a': 1.570, 'a': 3.58}, # Ho
{'symmetry': 'hcp', 'c/a': 1.570, 'a': 3.56}, # Er
{'symmetry': 'hcp', 'c/a': 1.570, 'a': 3.54}, # Tm
{'symmetry': 'fcc', 'a': 5.49}, # Yb
{'symmetry': 'hcp', 'c/a': 1.585, 'a': 3.51}, # Lu
{'symmetry': 'hcp', 'c/a': 1.582, 'a': 3.20}, # Hf
{'symmetry': 'bcc', 'a': 3.31}, # Ta
{'symmetry': 'bcc', 'a': 3.16}, # W
{'symmetry': 'hcp', 'c/a': 1.615, 'a': 2.76}, # Re
{'symmetry': 'hcp', 'c/a': 1.579, 'a': 2.74}, # Os
{'symmetry': 'fcc', 'a': 3.84}, # Ir
{'symmetry': 'fcc', 'a': 3.92}, # Pt
{'symmetry': 'fcc', 'a': 4.08}, # Au
{'symmetry': 'rhombohedral', 'a': 2.99, 'alpha': 70.45, # Hg
'basis_x': np.zeros(1)},
{'symmetry': 'hcp', 'c/a': 1.599, 'a': 3.46}, # Tl
{'symmetry': 'fcc', 'a': 4.95}, # Pb
{'symmetry': 'rhombohedral', 'a': 4.75, 'alpha': 57.14,
'basis_x': np.array(0.237) * (-1, 1)}, # Bi
{'symmetry': 'sc', 'a': 3.35}, # Po
None, # At
None, # Rn
None, # Fr
None, # Ra
{'symmetry': 'fcc', 'a': 5.31}, # Ac
{'symmetry': 'fcc', 'a': 5.08}, # Th
{'symmetry': 'tetragonal', 'c/a': 0.825, 'a': 3.92}, # Pa
{'symmetry': 'orthorhombic', 'c/a': 2.056, 'a': 2.85, 'b/a': 1.736}, # U
{'symmetry': 'orthorhombic', 'c/a': 1.411, 'a': 4.72, 'b/a': 1.035}, # Np
{'symmetry': 'monoclinic'}, # Pu
None, # Am
None, # Cm
None, # Bk
None, # Cf
None, # Es
None, # Fm
None, # Md
None, # No
None, # Lr
None, # Rf
None, # Db
None, # Sg
None, # Bh
None, # Hs
None, # Mt
None, # Ds
None, # Rg
None, # Cn
None, # Nh
None, # Fl
None, # Mc
None, # Lv
None, # Ts
None, # Og
]
# http://www.webelements.com
ground_state_magnetic_moments = np.array([
0.0, # X
1.0, # H
0.0, # He
1.0, # Li
0.0, # Be
1.0, # B
2.0, # C
3.0, # N
2.0, # O
1.0, # F
0.0, # Ne
1.0, # Na
0.0, # Mg
1.0, # Al
2.0, # Si
3.0, # P
2.0, # S
1.0, # Cl
0.0, # Ar
1.0, # K
0.0, # Ca
1.0, # Sc
2.0, # Ti
3.0, # V
6.0, # Cr
5.0, # Mn
4.0, # Fe
3.0, # Co
2.0, # Ni
1.0, # Cu
0.0, # Zn
1.0, # Ga
2.0, # Ge
3.0, # As
2.0, # Se
1.0, # Br
0.0, # Kr
1.0, # Rb
0.0, # Sr
1.0, # Y
2.0, # Zr
5.0, # Nb
6.0, # Mo
5.0, # Tc
4.0, # Ru
3.0, # Rh
0.0, # Pd
1.0, # Ag
0.0, # Cd
1.0, # In
2.0, # Sn
3.0, # Sb
2.0, # Te
1.0, # I
0.0, # Xe
1.0, # Cs
0.0, # Ba
1.0, # La
1.0, # Ce
3.0, # Pr
4.0, # Nd
5.0, # Pm
6.0, # Sm
7.0, # Eu
8.0, # Gd
5.0, # Tb
4.0, # Dy
3.0, # Ho
2.0, # Er
1.0, # Tm
0.0, # Yb
1.0, # Lu
2.0, # Hf
3.0, # Ta
4.0, # W
5.0, # Re
4.0, # Os
3.0, # Ir
2.0, # Pt
1.0, # Au
0.0, # Hg
1.0, # Tl
2.0, # Pb
3.0, # Bi
2.0, # Po
1.0, # At
0.0, # Rn
1.0, # Fr
0.0, # Ra
1.0, # Ac
2.0, # Th
3.0, # Pa
4.0, # U
5.0, # Np
6.0, # Pu
7.0, # Am
8.0, # Cm
5.0, # Bk
4.0, # Cf
4.0, # Es
2.0, # Fm
1.0, # Md
0.0, # No
np.nan]) # Lr