Coverage for /builds/ase/ase/ase/data/__init__.py: 100.00%
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« prev ^ index » next coverage.py v7.5.3, created at 2025-08-02 00:12 +0000
1# fmt: off
3import numpy as np
5from ase.data.vdw import vdw_radii
7__all__ = ['vdw_radii', 'chemical_symbols', 'ground_state_magnetic_moments',
8 'reference_states', 'atomic_names', 'atomic_masses',
9 'atomic_numbers', 'covalent_radii']
11chemical_symbols = [
12 # 0
13 'X',
14 # 1
15 'H', 'He',
16 # 2
17 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne',
18 # 3
19 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar',
20 # 4
21 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn',
22 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr',
23 # 5
24 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd',
25 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe',
26 # 6
27 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy',
28 'Ho', 'Er', 'Tm', 'Yb', 'Lu',
29 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi',
30 'Po', 'At', 'Rn',
31 # 7
32 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk',
33 'Cf', 'Es', 'Fm', 'Md', 'No', 'Lr',
34 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', 'Rg', 'Cn', 'Nh', 'Fl', 'Mc',
35 'Lv', 'Ts', 'Og']
37atomic_numbers = {symbol: Z for Z, symbol in enumerate(chemical_symbols)}
38# IUPAC version dated 28 November 2016
39atomic_names = [
40 '', 'Hydrogen', 'Helium', 'Lithium', 'Beryllium', 'Boron',
41 'Carbon', 'Nitrogen', 'Oxygen', 'Fluorine', 'Neon', 'Sodium',
42 'Magnesium', 'Aluminium', 'Silicon', 'Phosphorus', 'Sulfur',
43 'Chlorine', 'Argon', 'Potassium', 'Calcium', 'Scandium',
44 'Titanium', 'Vanadium', 'Chromium', 'Manganese', 'Iron',
45 'Cobalt', 'Nickel', 'Copper', 'Zinc', 'Gallium', 'Germanium',
46 'Arsenic', 'Selenium', 'Bromine', 'Krypton', 'Rubidium',
47 'Strontium', 'Yttrium', 'Zirconium', 'Niobium', 'Molybdenum',
48 'Technetium', 'Ruthenium', 'Rhodium', 'Palladium', 'Silver',
49 'Cadmium', 'Indium', 'Tin', 'Antimony', 'Tellurium',
50 'Iodine', 'Xenon', 'Caesium', 'Barium', 'Lanthanum',
51 'Cerium', 'Praseodymium', 'Neodymium', 'Promethium',
52 'Samarium', 'Europium', 'Gadolinium', 'Terbium',
53 'Dysprosium', 'Holmium', 'Erbium', 'Thulium', 'Ytterbium',
54 'Lutetium', 'Hafnium', 'Tantalum', 'Tungsten', 'Rhenium',
55 'Osmium', 'Iridium', 'Platinum', 'Gold', 'Mercury',
56 'Thallium', 'Lead', 'Bismuth', 'Polonium', 'Astatine',
57 'Radon', 'Francium', 'Radium', 'Actinium', 'Thorium',
58 'Protactinium', 'Uranium', 'Neptunium', 'Plutonium',
59 'Americium', 'Curium', 'Berkelium', 'Californium',
60 'Einsteinium', 'Fermium', 'Mendelevium', 'Nobelium',
61 'Lawrencium', 'Rutherfordium', 'Dubnium', 'Seaborgium',
62 'Bohrium', 'Hassium', 'Meitnerium', 'Darmastadtium',
63 'Roentgenium', 'Copernicium', 'Nihonium', 'Flerovium',
64 'Moscovium', 'Livermorium', 'Tennessine', 'Oganesson']
66# Atomic masses are based on:
67#
68# Meija, J., Coplen, T., Berglund, M., et al. (2016). Atomic weights of
69# the elements 2013 (IUPAC Technical Report). Pure and Applied Chemistry,
70# 88(3), pp. 265-291. Retrieved 30 Nov. 2016,
71# from doi:10.1515/pac-2015-0305
72#
73# Standard atomic weights are taken from Table 1: "Standard atomic weights
74# 2013", with the uncertainties ignored.
75# For hydrogen, helium, boron, carbon, nitrogen, oxygen, magnesium, silicon,
76# sulfur, chlorine, bromine and thallium, where the weights are given as a
77# range the "conventional" weights are taken from Table 3 and the ranges are
78# given in the comments.
79# The mass of the most stable isotope (in Table 4) is used for elements
80# where there the element has no stable isotopes (to avoid NaNs): Tc, Pm,
81# Po, At, Rn, Fr, Ra, Ac, everything after Np
82atomic_masses_iupac2016 = np.array([
83 1.0, # X
84 1.008, # H [1.00784, 1.00811]
85 4.002602, # He
86 6.94, # Li [6.938, 6.997]
87 9.0121831, # Be
88 10.81, # B [10.806, 10.821]
89 12.011, # C [12.0096, 12.0116]
90 14.007, # N [14.00643, 14.00728]
91 15.999, # O [15.99903, 15.99977]
92 18.998403163, # F
93 20.1797, # Ne
94 22.98976928, # Na
95 24.305, # Mg [24.304, 24.307]
96 26.9815385, # Al
97 28.085, # Si [28.084, 28.086]
98 30.973761998, # P
99 32.06, # S [32.059, 32.076]
100 35.45, # Cl [35.446, 35.457]
101 39.948, # Ar
102 39.0983, # K
103 40.078, # Ca
104 44.955908, # Sc
105 47.867, # Ti
106 50.9415, # V
107 51.9961, # Cr
108 54.938044, # Mn
109 55.845, # Fe
110 58.933194, # Co
111 58.6934, # Ni
112 63.546, # Cu
113 65.38, # Zn
114 69.723, # Ga
115 72.630, # Ge
116 74.921595, # As
117 78.971, # Se
118 79.904, # Br [79.901, 79.907]
119 83.798, # Kr
120 85.4678, # Rb
121 87.62, # Sr
122 88.90584, # Y
123 91.224, # Zr
124 92.90637, # Nb
125 95.95, # Mo
126 97.90721, # 98Tc
127 101.07, # Ru
128 102.90550, # Rh
129 106.42, # Pd
130 107.8682, # Ag
131 112.414, # Cd
132 114.818, # In
133 118.710, # Sn
134 121.760, # Sb
135 127.60, # Te
136 126.90447, # I
137 131.293, # Xe
138 132.90545196, # Cs
139 137.327, # Ba
140 138.90547, # La
141 140.116, # Ce
142 140.90766, # Pr
143 144.242, # Nd
144 144.91276, # 145Pm
145 150.36, # Sm
146 151.964, # Eu
147 157.25, # Gd
148 158.92535, # Tb
149 162.500, # Dy
150 164.93033, # Ho
151 167.259, # Er
152 168.93422, # Tm
153 173.054, # Yb
154 174.9668, # Lu
155 178.49, # Hf
156 180.94788, # Ta
157 183.84, # W
158 186.207, # Re
159 190.23, # Os
160 192.217, # Ir
161 195.084, # Pt
162 196.966569, # Au
163 200.592, # Hg
164 204.38, # Tl [204.382, 204.385]
165 207.2, # Pb
166 208.98040, # Bi
167 208.98243, # 209Po
168 209.98715, # 210At
169 222.01758, # 222Rn
170 223.01974, # 223Fr
171 226.02541, # 226Ra
172 227.02775, # 227Ac
173 232.0377, # Th
174 231.03588, # Pa
175 238.02891, # U
176 237.04817, # 237Np
177 244.06421, # 244Pu
178 243.06138, # 243Am
179 247.07035, # 247Cm
180 247.07031, # 247Bk
181 251.07959, # 251Cf
182 252.0830, # 252Es
183 257.09511, # 257Fm
184 258.09843, # 258Md
185 259.1010, # 259No
186 262.110, # 262Lr
187 267.122, # 267Rf
188 268.126, # 268Db
189 271.134, # 271Sg
190 270.133, # 270Bh
191 269.1338, # 269Hs
192 278.156, # 278Mt
193 281.165, # 281Ds
194 281.166, # 281Rg
195 285.177, # 285Cn
196 286.182, # 286Nh
197 289.190, # 289Fl
198 289.194, # 289Mc
199 293.204, # 293Lv
200 293.208, # 293Ts
201 294.214, # 294Og
202])
204# set atomic_masses to most recent version
205atomic_masses = atomic_masses_iupac2016
207atomic_masses_legacy = np.array([
208 1.00000, # X
209 1.00794, # H
210 4.00260, # He
211 6.94100, # Li
212 9.01218, # Be
213 10.81100, # B
214 12.01100, # C
215 14.00670, # N
216 15.99940, # O
217 18.99840, # F
218 20.17970, # Ne
219 22.98977, # Na
220 24.30500, # Mg
221 26.98154, # Al
222 28.08550, # Si
223 30.97376, # P
224 32.06600, # S
225 35.45270, # Cl
226 39.94800, # Ar
227 39.09830, # K
228 40.07800, # Ca
229 44.95590, # Sc
230 47.88000, # Ti
231 50.94150, # V
232 51.99600, # Cr
233 54.93800, # Mn
234 55.84700, # Fe
235 58.93320, # Co
236 58.69340, # Ni
237 63.54600, # Cu
238 65.39000, # Zn
239 69.72300, # Ga
240 72.61000, # Ge
241 74.92160, # As
242 78.96000, # Se
243 79.90400, # Br
244 83.80000, # Kr
245 85.46780, # Rb
246 87.62000, # Sr
247 88.90590, # Y
248 91.22400, # Zr
249 92.90640, # Nb
250 95.94000, # Mo
251 np.nan, # Tc
252 101.07000, # Ru
253 102.90550, # Rh
254 106.42000, # Pd
255 107.86800, # Ag
256 112.41000, # Cd
257 114.82000, # In
258 118.71000, # Sn
259 121.75700, # Sb
260 127.60000, # Te
261 126.90450, # I
262 131.29000, # Xe
263 132.90540, # Cs
264 137.33000, # Ba
265 138.90550, # La
266 140.12000, # Ce
267 140.90770, # Pr
268 144.24000, # Nd
269 np.nan, # Pm
270 150.36000, # Sm
271 151.96500, # Eu
272 157.25000, # Gd
273 158.92530, # Tb
274 162.50000, # Dy
275 164.93030, # Ho
276 167.26000, # Er
277 168.93420, # Tm
278 173.04000, # Yb
279 174.96700, # Lu
280 178.49000, # Hf
281 180.94790, # Ta
282 183.85000, # W
283 186.20700, # Re
284 190.20000, # Os
285 192.22000, # Ir
286 195.08000, # Pt
287 196.96650, # Au
288 200.59000, # Hg
289 204.38300, # Tl
290 207.20000, # Pb
291 208.98040, # Bi
292 np.nan, # Po
293 np.nan, # At
294 np.nan, # Rn
295 np.nan, # Fr
296 226.02540, # Ra
297 np.nan, # Ac
298 232.03810, # Th
299 231.03590, # Pa
300 238.02900, # U
301 237.04820, # Np
302 np.nan, # Pu
303 np.nan, # Am
304 np.nan, # Cm
305 np.nan, # Bk
306 np.nan, # Cf
307 np.nan, # Es
308 np.nan, # Fm
309 np.nan, # Md
310 np.nan, # No
311 np.nan # Lw
312])
314atomic_masses_common = np.array([
315 1.0, # X
316 1.00782503223, # H
317 4.00260325413, # He
318 7.0160034366, # Li
319 9.012183065, # Be
320 11.00930536, # B
321 12.0000000, # C
322 14.00307400443, # N
323 15.99491461957, # O
324 18.99840316273, # F
325 19.9924401762, # Ne
326 22.9897692820, # Na
327 23.985041697, # Mg
328 26.98153853, # Al
329 27.97692653465, # Si
330 30.97376199842, # P
331 31.9720711744, # S
332 34.968852682, # Cl
333 39.9623831237, # Ar
334 38.9637064864, # K
335 39.962590863, # Ca
336 44.95590828, # Sc
337 47.94794198, # Ti
338 50.94395704, # V
339 51.94050623, # Cr
340 54.93804391, # Mn
341 55.93493633, # Fe
342 58.93319429, # Co
343 57.93534241, # Ni
344 62.92959772, # Cu
345 63.92914201, # Zn
346 68.9255735, # Ga
347 73.921177761, # Ge
348 74.92159457, # As
349 79.9165218, # Se
350 78.9183376, # Br
351 83.9114977282, # Kr
352 84.9117897379, # Rb
353 87.9056125, # Sr
354 88.9058403, # Y
355 89.9046977, # Zr
356 92.9063730, # Nb
357 97.90540482, # Mo
358 96.9063667, # Tc
359 101.9043441, # Ru
360 102.9054980, # Rh
361 105.9034804, # Pd
362 106.9050916, # Ag
363 113.90336509, # Cd
364 114.903878776, # In
365 119.90220163, # Sn
366 120.9038120, # Sb
367 129.906222748, # Te
368 126.9044719, # I
369 131.9041550856, # Xe
370 132.9054519610, # Cs
371 137.90524700, # Ba
372 138.9063563, # La
373 139.9054431, # Ce
374 140.9076576, # Pr
375 141.9077290, # Nd
376 144.9127559, # Pm
377 151.9197397, # Sm
378 152.9212380, # Eu
379 157.9241123, # Gd
380 158.9253547, # Tb
381 163.9291819, # Dy
382 164.9303288, # Ho
383 165.9302995, # Er
384 168.9342179, # Tm
385 173.9388664, # Yb
386 174.9407752, # Lu
387 179.9465570, # Hf
388 180.9479958, # Ta
389 183.95093092, # W
390 186.9557501, # Re
391 191.9614770, # Os
392 192.9629216, # Ir
393 194.9647917, # Pt
394 196.96656879, # Au
395 201.97064340, # Hg
396 204.9744278, # Tl
397 207.9766525, # Pb
398 208.9803991, # Bi
399 208.9824308, # Po
400 209.9871479, # At
401 222.0175782, # Rn
402 223.0197360, # Fr
403 226.0254103, # Ra
404 227.0277523, # Ac
405 232.0380558, # Th
406 231.0358842, # Pa
407 238.0507884, # U
408 237.0481736, # Np
409 244.0642053, # Pu
410 243.0613813, # Am
411 247.0703541, # Cm
412 247.0703073, # Bk
413 251.0795886, # Cf
414 252.082980, # Es
415 257.0951061, # Fm
416 258.0984315, # Md
417 259.10103, # No
418 262.10961, # Lr
419 267.12179, # Rf
420 268.12567, # Db
421 271.13393, # Sg
422 272.13826, # Bh
423 270.13429, # Hs
424 276.15159, # Mt
425 281.16451, # Ds
426 280.16514, # Rg
427 285.17712, # Cn
428 284.17873, # Nh
429 289.19042, # Fl
430 288.19274, # Mc
431 293.20449, # Lv
432 292.20746, # Ts
433 294.21392, # Og
434])
437# Covalent radii from:
438#
439# Covalent radii revisited,
440# Beatriz Cordero, Verónica Gómez, Ana E. Platero-Prats, Marc Revés,
441# Jorge Echeverría, Eduard Cremades, Flavia Barragán and Santiago Alvarez,
442# Dalton Trans., 2008, 2832-2838 DOI:10.1039/B801115J
443missing = 0.2
444covalent_radii = np.array([
445 missing, # X
446 0.31, # H
447 0.28, # He
448 1.28, # Li
449 0.96, # Be
450 0.84, # B
451 0.76, # C
452 0.71, # N
453 0.66, # O
454 0.57, # F
455 0.58, # Ne
456 1.66, # Na
457 1.41, # Mg
458 1.21, # Al
459 1.11, # Si
460 1.07, # P
461 1.05, # S
462 1.02, # Cl
463 1.06, # Ar
464 2.03, # K
465 1.76, # Ca
466 1.70, # Sc
467 1.60, # Ti
468 1.53, # V
469 1.39, # Cr
470 1.39, # Mn
471 1.32, # Fe
472 1.26, # Co
473 1.24, # Ni
474 1.32, # Cu
475 1.22, # Zn
476 1.22, # Ga
477 1.20, # Ge
478 1.19, # As
479 1.20, # Se
480 1.20, # Br
481 1.16, # Kr
482 2.20, # Rb
483 1.95, # Sr
484 1.90, # Y
485 1.75, # Zr
486 1.64, # Nb
487 1.54, # Mo
488 1.47, # Tc
489 1.46, # Ru
490 1.42, # Rh
491 1.39, # Pd
492 1.45, # Ag
493 1.44, # Cd
494 1.42, # In
495 1.39, # Sn
496 1.39, # Sb
497 1.38, # Te
498 1.39, # I
499 1.40, # Xe
500 2.44, # Cs
501 2.15, # Ba
502 2.07, # La
503 2.04, # Ce
504 2.03, # Pr
505 2.01, # Nd
506 1.99, # Pm
507 1.98, # Sm
508 1.98, # Eu
509 1.96, # Gd
510 1.94, # Tb
511 1.92, # Dy
512 1.92, # Ho
513 1.89, # Er
514 1.90, # Tm
515 1.87, # Yb
516 1.87, # Lu
517 1.75, # Hf
518 1.70, # Ta
519 1.62, # W
520 1.51, # Re
521 1.44, # Os
522 1.41, # Ir
523 1.36, # Pt
524 1.36, # Au
525 1.32, # Hg
526 1.45, # Tl
527 1.46, # Pb
528 1.48, # Bi
529 1.40, # Po
530 1.50, # At
531 1.50, # Rn
532 2.60, # Fr
533 2.21, # Ra
534 2.15, # Ac
535 2.06, # Th
536 2.00, # Pa
537 1.96, # U
538 1.90, # Np
539 1.87, # Pu
540 1.80, # Am
541 1.69, # Cm
542 missing, # Bk
543 missing, # Cf
544 missing, # Es
545 missing, # Fm
546 missing, # Md
547 missing, # No
548 missing, # Lr
549 missing, # Rf
550 missing, # Db
551 missing, # Sg
552 missing, # Bh
553 missing, # Hs
554 missing, # Mt
555 missing, # Ds
556 missing, # Rg
557 missing, # Cn
558 missing, # Nh
559 missing, # Fl
560 missing, # Mc
561 missing, # Lv
562 missing, # Ts
563 missing, # Og
564])
567# This data is from Ashcroft and Mermin.
568# Most constants are listed in periodic table, inside front cover.
569# Reference states that have a non-trivial basis have a 'basis' key.
570# If the basis is None, it means it has a basis but we have not tabulated it.
571# For basis of RHL systems (represented here as basis_x) see page 127.
572# For TET systems see page 127, too.
573#
574# (Values for magnetic moments are not from A&M and indeed are not taken
575# from anywhere in particular.)
576reference_states = [
577 None, # X
578 {'symmetry': 'diatom', 'd': 0.74}, # H
579 {'symmetry': 'atom'}, # He
580 {'symmetry': 'bcc', 'a': 3.49}, # Li
581 {'symmetry': 'hcp', 'c/a': 1.567, 'a': 2.29}, # Be
582 {'symmetry': 'tetragonal', 'c/a': 0.576, 'a': 8.73, # B
583 'basis': None},
584 {'symmetry': 'diamond', 'a': 3.57}, # C
585 {'symmetry': 'diatom', 'd': 1.10}, # N
586 {'symmetry': 'diatom', 'd': 1.21}, # O
587 {'symmetry': 'diatom', 'd': 1.42}, # F
588 {'symmetry': 'fcc', 'a': 4.43}, # Ne
589 {'symmetry': 'bcc', 'a': 4.23}, # Na
590 {'symmetry': 'hcp', 'c/a': 1.624, 'a': 3.21}, # Mg
591 {'symmetry': 'fcc', 'a': 4.05}, # Al
592 {'symmetry': 'diamond', 'a': 5.43}, # Si
593 {'symmetry': 'cubic', 'a': 7.17, # P
594 'basis': None},
595 {'symmetry': 'orthorhombic', 'c/a': 2.339, 'a': 10.47, 'b/a': 1.229, # S
596 'basis': None},
597 {'symmetry': 'orthorhombic', 'c/a': 1.324, 'a': 6.24, 'b/a': 0.718, # Cl
598 'basis': None},
599 {'symmetry': 'fcc', 'a': 5.26}, # Ar
600 {'symmetry': 'bcc', 'a': 5.23}, # K
601 {'symmetry': 'fcc', 'a': 5.58}, # Ca
602 {'symmetry': 'hcp', 'c/a': 1.594, 'a': 3.31}, # Sc
603 {'symmetry': 'hcp', 'c/a': 1.588, 'a': 2.95}, # Ti
604 {'symmetry': 'bcc', 'a': 3.02}, # V
605 {'symmetry': 'bcc', 'a': 2.88}, # Cr
606 {'symmetry': 'cubic', 'a': 8.89, # Mn
607 'basis': None},
608 {'symmetry': 'bcc', 'a': 2.87, 'magmom_per_atom': 2.3}, # Fe
609 {'symmetry': 'hcp', 'c/a': 1.622, 'a': 2.51, 'magmom_per_atom': 1.2}, # Co
610 {'symmetry': 'fcc', 'a': 3.52, 'magmom_per_atom': 0.6}, # Ni
611 {'symmetry': 'fcc', 'a': 3.61}, # Cu
612 {'symmetry': 'hcp', 'c/a': 1.856, 'a': 2.66}, # Zn
613 {'symmetry': 'orthorhombic', 'c/a': 1.695, 'a': 4.51, 'b/a': 1.001, # Ga
614 'basis': None},
615 {'symmetry': 'diamond', 'a': 5.66}, # Ge
616 {'symmetry': 'rhombohedral', 'a': 4.13, 'alpha': 54.10, # As
617 'basis_x': np.array(0.226) * (-1, 1)},
618 {'symmetry': 'hcp', 'c/a': 1.136, 'a': 4.36, # Se
619 'basis': None}, # Needs 3-atom basis
620 {'symmetry': 'orthorhombic', 'c/a': 1.307, 'a': 6.67, 'b/a': 0.672, # Br
621 'basis': None},
622 {'symmetry': 'fcc', 'a': 5.72}, # Kr
623 {'symmetry': 'bcc', 'a': 5.59}, # Rb
624 {'symmetry': 'fcc', 'a': 6.08}, # Sr
625 {'symmetry': 'hcp', 'c/a': 1.571, 'a': 3.65}, # Y
626 {'symmetry': 'hcp', 'c/a': 1.593, 'a': 3.23}, # Zr
627 {'symmetry': 'bcc', 'a': 3.30}, # Nb
628 {'symmetry': 'bcc', 'a': 3.15}, # Mo
629 {'symmetry': 'hcp', 'c/a': 1.604, 'a': 2.74}, # Tc
630 {'symmetry': 'hcp', 'c/a': 1.584, 'a': 2.70}, # Ru
631 {'symmetry': 'fcc', 'a': 3.80}, # Rh
632 {'symmetry': 'fcc', 'a': 3.89}, # Pd
633 {'symmetry': 'fcc', 'a': 4.09}, # Ag
634 {'symmetry': 'hcp', 'c/a': 1.886, 'a': 2.98}, # Cd
635 # For In, A&M give a face-centered cell; we need some sqrt2 conversions.
636 {'symmetry': 'bct', 'c/a': 1.076 * 2**.5, 'a': 4.59 / 2**.5}, # In
637 {'symmetry': 'bct', 'c/a': 0.546, 'a': 5.82, # Sn
638 'basis': [[0.0, 0.0, 0.0], [0.25, 0.75, 0.5]]},
639 {'symmetry': 'rhombohedral', 'a': 4.51, 'alpha': 57.60, # Sb
640 'basis_x': np.array(0.233) * (-1, 1)},
641 {'symmetry': 'hcp', 'c/a': 1.330, 'a': 4.45, # Te
642 'basis': None}, # Te needs a 3-atom basis.
643 {'symmetry': 'orthorhombic', 'c/a': 1.347, 'a': 7.27, 'b/a': 0.659, # I
644 'basis': None},
645 {'symmetry': 'fcc', 'a': 6.20}, # Xe
646 {'symmetry': 'bcc', 'a': 6.05}, # Cs
647 {'symmetry': 'bcc', 'a': 5.02}, # Ba
648 {'symmetry': 'hcp', 'c/a': 1.619, 'a': 3.75}, # La
649 {'symmetry': 'fcc', 'a': 5.16}, # Ce
650 {'symmetry': 'hcp', 'c/a': 1.614, 'a': 3.67}, # Pr
651 {'symmetry': 'hcp', 'c/a': 1.614, 'a': 3.66}, # Nd
652 None, # Pm
653 {'symmetry': 'rhombohedral', 'a': 9.00, 'alpha': 23.13,
654 'basis_x': np.array(0.222) * (0, -1, 1)}, # Sm
655 {'symmetry': 'bcc', 'a': 4.61}, # Eu
656 {'symmetry': 'hcp', 'c/a': 1.588, 'a': 3.64}, # Gd
657 {'symmetry': 'hcp', 'c/a': 1.581, 'a': 3.60}, # Th
658 {'symmetry': 'hcp', 'c/a': 1.573, 'a': 3.59}, # Dy
659 {'symmetry': 'hcp', 'c/a': 1.570, 'a': 3.58}, # Ho
660 {'symmetry': 'hcp', 'c/a': 1.570, 'a': 3.56}, # Er
661 {'symmetry': 'hcp', 'c/a': 1.570, 'a': 3.54}, # Tm
662 {'symmetry': 'fcc', 'a': 5.49}, # Yb
663 {'symmetry': 'hcp', 'c/a': 1.585, 'a': 3.51}, # Lu
664 {'symmetry': 'hcp', 'c/a': 1.582, 'a': 3.20}, # Hf
665 {'symmetry': 'bcc', 'a': 3.31}, # Ta
666 {'symmetry': 'bcc', 'a': 3.16}, # W
667 {'symmetry': 'hcp', 'c/a': 1.615, 'a': 2.76}, # Re
668 {'symmetry': 'hcp', 'c/a': 1.579, 'a': 2.74}, # Os
669 {'symmetry': 'fcc', 'a': 3.84}, # Ir
670 {'symmetry': 'fcc', 'a': 3.92}, # Pt
671 {'symmetry': 'fcc', 'a': 4.08}, # Au
672 {'symmetry': 'rhombohedral', 'a': 2.99, 'alpha': 70.45, # Hg
673 'basis_x': np.zeros(1)},
674 {'symmetry': 'hcp', 'c/a': 1.599, 'a': 3.46}, # Tl
675 {'symmetry': 'fcc', 'a': 4.95}, # Pb
676 {'symmetry': 'rhombohedral', 'a': 4.75, 'alpha': 57.14,
677 'basis_x': np.array(0.237) * (-1, 1)}, # Bi
678 {'symmetry': 'sc', 'a': 3.35}, # Po
679 None, # At
680 None, # Rn
681 None, # Fr
682 None, # Ra
683 {'symmetry': 'fcc', 'a': 5.31}, # Ac
684 {'symmetry': 'fcc', 'a': 5.08}, # Th
685 {'symmetry': 'tetragonal', 'c/a': 0.825, 'a': 3.92}, # Pa
686 {'symmetry': 'orthorhombic', 'c/a': 2.056, 'a': 2.85, 'b/a': 1.736}, # U
687 {'symmetry': 'orthorhombic', 'c/a': 1.411, 'a': 4.72, 'b/a': 1.035}, # Np
688 {'symmetry': 'monoclinic'}, # Pu
689 None, # Am
690 None, # Cm
691 None, # Bk
692 None, # Cf
693 None, # Es
694 None, # Fm
695 None, # Md
696 None, # No
697 None, # Lr
698 None, # Rf
699 None, # Db
700 None, # Sg
701 None, # Bh
702 None, # Hs
703 None, # Mt
704 None, # Ds
705 None, # Rg
706 None, # Cn
707 None, # Nh
708 None, # Fl
709 None, # Mc
710 None, # Lv
711 None, # Ts
712 None, # Og
713]
715# http://www.webelements.com
716ground_state_magnetic_moments = np.array([
717 0.0, # X
718 1.0, # H
719 0.0, # He
720 1.0, # Li
721 0.0, # Be
722 1.0, # B
723 2.0, # C
724 3.0, # N
725 2.0, # O
726 1.0, # F
727 0.0, # Ne
728 1.0, # Na
729 0.0, # Mg
730 1.0, # Al
731 2.0, # Si
732 3.0, # P
733 2.0, # S
734 1.0, # Cl
735 0.0, # Ar
736 1.0, # K
737 0.0, # Ca
738 1.0, # Sc
739 2.0, # Ti
740 3.0, # V
741 6.0, # Cr
742 5.0, # Mn
743 4.0, # Fe
744 3.0, # Co
745 2.0, # Ni
746 1.0, # Cu
747 0.0, # Zn
748 1.0, # Ga
749 2.0, # Ge
750 3.0, # As
751 2.0, # Se
752 1.0, # Br
753 0.0, # Kr
754 1.0, # Rb
755 0.0, # Sr
756 1.0, # Y
757 2.0, # Zr
758 5.0, # Nb
759 6.0, # Mo
760 5.0, # Tc
761 4.0, # Ru
762 3.0, # Rh
763 0.0, # Pd
764 1.0, # Ag
765 0.0, # Cd
766 1.0, # In
767 2.0, # Sn
768 3.0, # Sb
769 2.0, # Te
770 1.0, # I
771 0.0, # Xe
772 1.0, # Cs
773 0.0, # Ba
774 1.0, # La
775 1.0, # Ce
776 3.0, # Pr
777 4.0, # Nd
778 5.0, # Pm
779 6.0, # Sm
780 7.0, # Eu
781 8.0, # Gd
782 5.0, # Tb
783 4.0, # Dy
784 3.0, # Ho
785 2.0, # Er
786 1.0, # Tm
787 0.0, # Yb
788 1.0, # Lu
789 2.0, # Hf
790 3.0, # Ta
791 4.0, # W
792 5.0, # Re
793 4.0, # Os
794 3.0, # Ir
795 2.0, # Pt
796 1.0, # Au
797 0.0, # Hg
798 1.0, # Tl
799 2.0, # Pb
800 3.0, # Bi
801 2.0, # Po
802 1.0, # At
803 0.0, # Rn
804 1.0, # Fr
805 0.0, # Ra
806 1.0, # Ac
807 2.0, # Th
808 3.0, # Pa
809 4.0, # U
810 5.0, # Np
811 6.0, # Pu
812 7.0, # Am
813 8.0, # Cm
814 5.0, # Bk
815 4.0, # Cf
816 4.0, # Es
817 2.0, # Fm
818 1.0, # Md
819 0.0, # No
820 np.nan]) # Lr