Coverage for /builds/kinetik161/ase/ase/data/__init__.py: 100.00%
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« prev ^ index » next coverage.py v7.2.7, created at 2023-12-10 11:04 +0000
1import numpy as np
3from ase.data.vdw import vdw_radii
5__all__ = ['vdw_radii', 'chemical_symbols', 'ground_state_magnetic_moments',
6 'reference_states', 'atomic_names', 'atomic_masses',
7 'atomic_numbers', 'covalent_radii']
9chemical_symbols = [
10 # 0
11 'X',
12 # 1
13 'H', 'He',
14 # 2
15 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne',
16 # 3
17 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar',
18 # 4
19 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn',
20 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr',
21 # 5
22 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd',
23 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe',
24 # 6
25 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy',
26 'Ho', 'Er', 'Tm', 'Yb', 'Lu',
27 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi',
28 'Po', 'At', 'Rn',
29 # 7
30 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk',
31 'Cf', 'Es', 'Fm', 'Md', 'No', 'Lr',
32 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', 'Rg', 'Cn', 'Nh', 'Fl', 'Mc',
33 'Lv', 'Ts', 'Og']
35atomic_numbers = {symbol: Z for Z, symbol in enumerate(chemical_symbols)}
36# IUPAC version dated 28 November 2016
37atomic_names = [
38 '', 'Hydrogen', 'Helium', 'Lithium', 'Beryllium', 'Boron',
39 'Carbon', 'Nitrogen', 'Oxygen', 'Fluorine', 'Neon', 'Sodium',
40 'Magnesium', 'Aluminium', 'Silicon', 'Phosphorus', 'Sulfur',
41 'Chlorine', 'Argon', 'Potassium', 'Calcium', 'Scandium',
42 'Titanium', 'Vanadium', 'Chromium', 'Manganese', 'Iron',
43 'Cobalt', 'Nickel', 'Copper', 'Zinc', 'Gallium', 'Germanium',
44 'Arsenic', 'Selenium', 'Bromine', 'Krypton', 'Rubidium',
45 'Strontium', 'Yttrium', 'Zirconium', 'Niobium', 'Molybdenum',
46 'Technetium', 'Ruthenium', 'Rhodium', 'Palladium', 'Silver',
47 'Cadmium', 'Indium', 'Tin', 'Antimony', 'Tellurium',
48 'Iodine', 'Xenon', 'Caesium', 'Barium', 'Lanthanum',
49 'Cerium', 'Praseodymium', 'Neodymium', 'Promethium',
50 'Samarium', 'Europium', 'Gadolinium', 'Terbium',
51 'Dysprosium', 'Holmium', 'Erbium', 'Thulium', 'Ytterbium',
52 'Lutetium', 'Hafnium', 'Tantalum', 'Tungsten', 'Rhenium',
53 'Osmium', 'Iridium', 'Platinum', 'Gold', 'Mercury',
54 'Thallium', 'Lead', 'Bismuth', 'Polonium', 'Astatine',
55 'Radon', 'Francium', 'Radium', 'Actinium', 'Thorium',
56 'Protactinium', 'Uranium', 'Neptunium', 'Plutonium',
57 'Americium', 'Curium', 'Berkelium', 'Californium',
58 'Einsteinium', 'Fermium', 'Mendelevium', 'Nobelium',
59 'Lawrencium', 'Rutherfordium', 'Dubnium', 'Seaborgium',
60 'Bohrium', 'Hassium', 'Meitnerium', 'Darmastadtium',
61 'Roentgenium', 'Copernicium', 'Nihonium', 'Flerovium',
62 'Moscovium', 'Livermorium', 'Tennessine', 'Oganesson']
64# Atomic masses are based on:
65#
66# Meija, J., Coplen, T., Berglund, M., et al. (2016). Atomic weights of
67# the elements 2013 (IUPAC Technical Report). Pure and Applied Chemistry,
68# 88(3), pp. 265-291. Retrieved 30 Nov. 2016,
69# from doi:10.1515/pac-2015-0305
70#
71# Standard atomic weights are taken from Table 1: "Standard atomic weights
72# 2013", with the uncertainties ignored.
73# For hydrogen, helium, boron, carbon, nitrogen, oxygen, magnesium, silicon,
74# sulfur, chlorine, bromine and thallium, where the weights are given as a
75# range the "conventional" weights are taken from Table 3 and the ranges are
76# given in the comments.
77# The mass of the most stable isotope (in Table 4) is used for elements
78# where there the element has no stable isotopes (to avoid NaNs): Tc, Pm,
79# Po, At, Rn, Fr, Ra, Ac, everything after Np
80atomic_masses_iupac2016 = np.array([
81 1.0, # X
82 1.008, # H [1.00784, 1.00811]
83 4.002602, # He
84 6.94, # Li [6.938, 6.997]
85 9.0121831, # Be
86 10.81, # B [10.806, 10.821]
87 12.011, # C [12.0096, 12.0116]
88 14.007, # N [14.00643, 14.00728]
89 15.999, # O [15.99903, 15.99977]
90 18.998403163, # F
91 20.1797, # Ne
92 22.98976928, # Na
93 24.305, # Mg [24.304, 24.307]
94 26.9815385, # Al
95 28.085, # Si [28.084, 28.086]
96 30.973761998, # P
97 32.06, # S [32.059, 32.076]
98 35.45, # Cl [35.446, 35.457]
99 39.948, # Ar
100 39.0983, # K
101 40.078, # Ca
102 44.955908, # Sc
103 47.867, # Ti
104 50.9415, # V
105 51.9961, # Cr
106 54.938044, # Mn
107 55.845, # Fe
108 58.933194, # Co
109 58.6934, # Ni
110 63.546, # Cu
111 65.38, # Zn
112 69.723, # Ga
113 72.630, # Ge
114 74.921595, # As
115 78.971, # Se
116 79.904, # Br [79.901, 79.907]
117 83.798, # Kr
118 85.4678, # Rb
119 87.62, # Sr
120 88.90584, # Y
121 91.224, # Zr
122 92.90637, # Nb
123 95.95, # Mo
124 97.90721, # 98Tc
125 101.07, # Ru
126 102.90550, # Rh
127 106.42, # Pd
128 107.8682, # Ag
129 112.414, # Cd
130 114.818, # In
131 118.710, # Sn
132 121.760, # Sb
133 127.60, # Te
134 126.90447, # I
135 131.293, # Xe
136 132.90545196, # Cs
137 137.327, # Ba
138 138.90547, # La
139 140.116, # Ce
140 140.90766, # Pr
141 144.242, # Nd
142 144.91276, # 145Pm
143 150.36, # Sm
144 151.964, # Eu
145 157.25, # Gd
146 158.92535, # Tb
147 162.500, # Dy
148 164.93033, # Ho
149 167.259, # Er
150 168.93422, # Tm
151 173.054, # Yb
152 174.9668, # Lu
153 178.49, # Hf
154 180.94788, # Ta
155 183.84, # W
156 186.207, # Re
157 190.23, # Os
158 192.217, # Ir
159 195.084, # Pt
160 196.966569, # Au
161 200.592, # Hg
162 204.38, # Tl [204.382, 204.385]
163 207.2, # Pb
164 208.98040, # Bi
165 208.98243, # 209Po
166 209.98715, # 210At
167 222.01758, # 222Rn
168 223.01974, # 223Fr
169 226.02541, # 226Ra
170 227.02775, # 227Ac
171 232.0377, # Th
172 231.03588, # Pa
173 238.02891, # U
174 237.04817, # 237Np
175 244.06421, # 244Pu
176 243.06138, # 243Am
177 247.07035, # 247Cm
178 247.07031, # 247Bk
179 251.07959, # 251Cf
180 252.0830, # 252Es
181 257.09511, # 257Fm
182 258.09843, # 258Md
183 259.1010, # 259No
184 262.110, # 262Lr
185 267.122, # 267Rf
186 268.126, # 268Db
187 271.134, # 271Sg
188 270.133, # 270Bh
189 269.1338, # 269Hs
190 278.156, # 278Mt
191 281.165, # 281Ds
192 281.166, # 281Rg
193 285.177, # 285Cn
194 286.182, # 286Nh
195 289.190, # 289Fl
196 289.194, # 289Mc
197 293.204, # 293Lv
198 293.208, # 293Ts
199 294.214, # 294Og
200])
202# set atomic_masses to most recent version
203atomic_masses = atomic_masses_iupac2016
205atomic_masses_legacy = np.array([
206 1.00000, # X
207 1.00794, # H
208 4.00260, # He
209 6.94100, # Li
210 9.01218, # Be
211 10.81100, # B
212 12.01100, # C
213 14.00670, # N
214 15.99940, # O
215 18.99840, # F
216 20.17970, # Ne
217 22.98977, # Na
218 24.30500, # Mg
219 26.98154, # Al
220 28.08550, # Si
221 30.97376, # P
222 32.06600, # S
223 35.45270, # Cl
224 39.94800, # Ar
225 39.09830, # K
226 40.07800, # Ca
227 44.95590, # Sc
228 47.88000, # Ti
229 50.94150, # V
230 51.99600, # Cr
231 54.93800, # Mn
232 55.84700, # Fe
233 58.93320, # Co
234 58.69340, # Ni
235 63.54600, # Cu
236 65.39000, # Zn
237 69.72300, # Ga
238 72.61000, # Ge
239 74.92160, # As
240 78.96000, # Se
241 79.90400, # Br
242 83.80000, # Kr
243 85.46780, # Rb
244 87.62000, # Sr
245 88.90590, # Y
246 91.22400, # Zr
247 92.90640, # Nb
248 95.94000, # Mo
249 np.nan, # Tc
250 101.07000, # Ru
251 102.90550, # Rh
252 106.42000, # Pd
253 107.86800, # Ag
254 112.41000, # Cd
255 114.82000, # In
256 118.71000, # Sn
257 121.75700, # Sb
258 127.60000, # Te
259 126.90450, # I
260 131.29000, # Xe
261 132.90540, # Cs
262 137.33000, # Ba
263 138.90550, # La
264 140.12000, # Ce
265 140.90770, # Pr
266 144.24000, # Nd
267 np.nan, # Pm
268 150.36000, # Sm
269 151.96500, # Eu
270 157.25000, # Gd
271 158.92530, # Tb
272 162.50000, # Dy
273 164.93030, # Ho
274 167.26000, # Er
275 168.93420, # Tm
276 173.04000, # Yb
277 174.96700, # Lu
278 178.49000, # Hf
279 180.94790, # Ta
280 183.85000, # W
281 186.20700, # Re
282 190.20000, # Os
283 192.22000, # Ir
284 195.08000, # Pt
285 196.96650, # Au
286 200.59000, # Hg
287 204.38300, # Tl
288 207.20000, # Pb
289 208.98040, # Bi
290 np.nan, # Po
291 np.nan, # At
292 np.nan, # Rn
293 np.nan, # Fr
294 226.02540, # Ra
295 np.nan, # Ac
296 232.03810, # Th
297 231.03590, # Pa
298 238.02900, # U
299 237.04820, # Np
300 np.nan, # Pu
301 np.nan, # Am
302 np.nan, # Cm
303 np.nan, # Bk
304 np.nan, # Cf
305 np.nan, # Es
306 np.nan, # Fm
307 np.nan, # Md
308 np.nan, # No
309 np.nan # Lw
310])
312atomic_masses_common = np.array([
313 1.0, # X
314 1.00782503223, # H
315 4.00260325413, # He
316 7.0160034366, # Li
317 9.012183065, # Be
318 11.00930536, # B
319 12.0000000, # C
320 14.00307400443, # N
321 15.99491461957, # O
322 18.99840316273, # F
323 19.9924401762, # Ne
324 22.9897692820, # Na
325 23.985041697, # Mg
326 26.98153853, # Al
327 27.97692653465, # Si
328 30.97376199842, # P
329 31.9720711744, # S
330 34.968852682, # Cl
331 39.9623831237, # Ar
332 38.9637064864, # K
333 39.962590863, # Ca
334 44.95590828, # Sc
335 47.94794198, # Ti
336 50.94395704, # V
337 51.94050623, # Cr
338 54.93804391, # Mn
339 55.93493633, # Fe
340 58.93319429, # Co
341 57.93534241, # Ni
342 62.92959772, # Cu
343 63.92914201, # Zn
344 68.9255735, # Ga
345 73.921177761, # Ge
346 74.92159457, # As
347 79.9165218, # Se
348 78.9183376, # Br
349 83.9114977282, # Kr
350 84.9117897379, # Rb
351 87.9056125, # Sr
352 88.9058403, # Y
353 89.9046977, # Zr
354 92.9063730, # Nb
355 97.90540482, # Mo
356 96.9063667, # Tc
357 101.9043441, # Ru
358 102.9054980, # Rh
359 105.9034804, # Pd
360 106.9050916, # Ag
361 113.90336509, # Cd
362 114.903878776, # In
363 119.90220163, # Sn
364 120.9038120, # Sb
365 129.906222748, # Te
366 126.9044719, # I
367 131.9041550856, # Xe
368 132.9054519610, # Cs
369 137.90524700, # Ba
370 138.9063563, # La
371 139.9054431, # Ce
372 140.9076576, # Pr
373 141.9077290, # Nd
374 144.9127559, # Pm
375 151.9197397, # Sm
376 152.9212380, # Eu
377 157.9241123, # Gd
378 158.9253547, # Tb
379 163.9291819, # Dy
380 164.9303288, # Ho
381 165.9302995, # Er
382 168.9342179, # Tm
383 173.9388664, # Yb
384 174.9407752, # Lu
385 179.9465570, # Hf
386 180.9479958, # Ta
387 183.95093092, # W
388 186.9557501, # Re
389 191.9614770, # Os
390 192.9629216, # Ir
391 194.9647917, # Pt
392 196.96656879, # Au
393 201.97064340, # Hg
394 204.9744278, # Tl
395 207.9766525, # Pb
396 208.9803991, # Bi
397 208.9824308, # Po
398 209.9871479, # At
399 222.0175782, # Rn
400 223.0197360, # Fr
401 226.0254103, # Ra
402 227.0277523, # Ac
403 232.0380558, # Th
404 231.0358842, # Pa
405 238.0507884, # U
406 237.0481736, # Np
407 244.0642053, # Pu
408 243.0613813, # Am
409 247.0703541, # Cm
410 247.0703073, # Bk
411 251.0795886, # Cf
412 252.082980, # Es
413 257.0951061, # Fm
414 258.0984315, # Md
415 259.10103, # No
416 262.10961, # Lr
417 267.12179, # Rf
418 268.12567, # Db
419 271.13393, # Sg
420 272.13826, # Bh
421 270.13429, # Hs
422 276.15159, # Mt
423 281.16451, # Ds
424 280.16514, # Rg
425 285.17712, # Cn
426 284.17873, # Nh
427 289.19042, # Fl
428 288.19274, # Mc
429 293.20449, # Lv
430 292.20746, # Ts
431 294.21392, # Og
432])
435# Covalent radii from:
436#
437# Covalent radii revisited,
438# Beatriz Cordero, Verónica Gómez, Ana E. Platero-Prats, Marc Revés,
439# Jorge Echeverría, Eduard Cremades, Flavia Barragán and Santiago Alvarez,
440# Dalton Trans., 2008, 2832-2838 DOI:10.1039/B801115J
441missing = 0.2
442covalent_radii = np.array([
443 missing, # X
444 0.31, # H
445 0.28, # He
446 1.28, # Li
447 0.96, # Be
448 0.84, # B
449 0.76, # C
450 0.71, # N
451 0.66, # O
452 0.57, # F
453 0.58, # Ne
454 1.66, # Na
455 1.41, # Mg
456 1.21, # Al
457 1.11, # Si
458 1.07, # P
459 1.05, # S
460 1.02, # Cl
461 1.06, # Ar
462 2.03, # K
463 1.76, # Ca
464 1.70, # Sc
465 1.60, # Ti
466 1.53, # V
467 1.39, # Cr
468 1.39, # Mn
469 1.32, # Fe
470 1.26, # Co
471 1.24, # Ni
472 1.32, # Cu
473 1.22, # Zn
474 1.22, # Ga
475 1.20, # Ge
476 1.19, # As
477 1.20, # Se
478 1.20, # Br
479 1.16, # Kr
480 2.20, # Rb
481 1.95, # Sr
482 1.90, # Y
483 1.75, # Zr
484 1.64, # Nb
485 1.54, # Mo
486 1.47, # Tc
487 1.46, # Ru
488 1.42, # Rh
489 1.39, # Pd
490 1.45, # Ag
491 1.44, # Cd
492 1.42, # In
493 1.39, # Sn
494 1.39, # Sb
495 1.38, # Te
496 1.39, # I
497 1.40, # Xe
498 2.44, # Cs
499 2.15, # Ba
500 2.07, # La
501 2.04, # Ce
502 2.03, # Pr
503 2.01, # Nd
504 1.99, # Pm
505 1.98, # Sm
506 1.98, # Eu
507 1.96, # Gd
508 1.94, # Tb
509 1.92, # Dy
510 1.92, # Ho
511 1.89, # Er
512 1.90, # Tm
513 1.87, # Yb
514 1.87, # Lu
515 1.75, # Hf
516 1.70, # Ta
517 1.62, # W
518 1.51, # Re
519 1.44, # Os
520 1.41, # Ir
521 1.36, # Pt
522 1.36, # Au
523 1.32, # Hg
524 1.45, # Tl
525 1.46, # Pb
526 1.48, # Bi
527 1.40, # Po
528 1.50, # At
529 1.50, # Rn
530 2.60, # Fr
531 2.21, # Ra
532 2.15, # Ac
533 2.06, # Th
534 2.00, # Pa
535 1.96, # U
536 1.90, # Np
537 1.87, # Pu
538 1.80, # Am
539 1.69, # Cm
540 missing, # Bk
541 missing, # Cf
542 missing, # Es
543 missing, # Fm
544 missing, # Md
545 missing, # No
546 missing, # Lr
547 missing, # Rf
548 missing, # Db
549 missing, # Sg
550 missing, # Bh
551 missing, # Hs
552 missing, # Mt
553 missing, # Ds
554 missing, # Rg
555 missing, # Cn
556 missing, # Nh
557 missing, # Fl
558 missing, # Mc
559 missing, # Lv
560 missing, # Ts
561 missing, # Og
562])
565# This data is from Ashcroft and Mermin.
566# Most constants are listed in periodic table, inside front cover.
567# Reference states that have a non-trivial basis have a 'basis' key.
568# If the basis is None, it means it has a basis but we have not tabulated it.
569# For basis of RHL systems (represented here as basis_x) see page 127.
570# For TET systems see page 127, too.
571#
572# (Values for magnetic moments are not from A&M and indeed are not taken
573# from anywhere in particular.)
574reference_states = [
575 None, # X
576 {'symmetry': 'diatom', 'd': 0.74}, # H
577 {'symmetry': 'atom'}, # He
578 {'symmetry': 'bcc', 'a': 3.49}, # Li
579 {'symmetry': 'hcp', 'c/a': 1.567, 'a': 2.29}, # Be
580 {'symmetry': 'tetragonal', 'c/a': 0.576, 'a': 8.73, # B
581 'basis': None},
582 {'symmetry': 'diamond', 'a': 3.57}, # C
583 {'symmetry': 'diatom', 'd': 1.10}, # N
584 {'symmetry': 'diatom', 'd': 1.21}, # O
585 {'symmetry': 'diatom', 'd': 1.42}, # F
586 {'symmetry': 'fcc', 'a': 4.43}, # Ne
587 {'symmetry': 'bcc', 'a': 4.23}, # Na
588 {'symmetry': 'hcp', 'c/a': 1.624, 'a': 3.21}, # Mg
589 {'symmetry': 'fcc', 'a': 4.05}, # Al
590 {'symmetry': 'diamond', 'a': 5.43}, # Si
591 {'symmetry': 'cubic', 'a': 7.17, # P
592 'basis': None},
593 {'symmetry': 'orthorhombic', 'c/a': 2.339, 'a': 10.47, 'b/a': 1.229, # S
594 'basis': None},
595 {'symmetry': 'orthorhombic', 'c/a': 1.324, 'a': 6.24, 'b/a': 0.718, # Cl
596 'basis': None},
597 {'symmetry': 'fcc', 'a': 5.26}, # Ar
598 {'symmetry': 'bcc', 'a': 5.23}, # K
599 {'symmetry': 'fcc', 'a': 5.58}, # Ca
600 {'symmetry': 'hcp', 'c/a': 1.594, 'a': 3.31}, # Sc
601 {'symmetry': 'hcp', 'c/a': 1.588, 'a': 2.95}, # Ti
602 {'symmetry': 'bcc', 'a': 3.02}, # V
603 {'symmetry': 'bcc', 'a': 2.88}, # Cr
604 {'symmetry': 'cubic', 'a': 8.89, # Mn
605 'basis': None},
606 {'symmetry': 'bcc', 'a': 2.87, 'magmom_per_atom': 2.3}, # Fe
607 {'symmetry': 'hcp', 'c/a': 1.622, 'a': 2.51, 'magmom_per_atom': 1.2}, # Co
608 {'symmetry': 'fcc', 'a': 3.52, 'magmom_per_atom': 0.6}, # Ni
609 {'symmetry': 'fcc', 'a': 3.61}, # Cu
610 {'symmetry': 'hcp', 'c/a': 1.856, 'a': 2.66}, # Zn
611 {'symmetry': 'orthorhombic', 'c/a': 1.695, 'a': 4.51, 'b/a': 1.001, # Ga
612 'basis': None},
613 {'symmetry': 'diamond', 'a': 5.66}, # Ge
614 {'symmetry': 'rhombohedral', 'a': 4.13, 'alpha': 54.10, # As
615 'basis_x': np.array(0.226) * (-1, 1)},
616 {'symmetry': 'hcp', 'c/a': 1.136, 'a': 4.36, # Se
617 'basis': None}, # Needs 3-atom basis
618 {'symmetry': 'orthorhombic', 'c/a': 1.307, 'a': 6.67, 'b/a': 0.672, # Br
619 'basis': None},
620 {'symmetry': 'fcc', 'a': 5.72}, # Kr
621 {'symmetry': 'bcc', 'a': 5.59}, # Rb
622 {'symmetry': 'fcc', 'a': 6.08}, # Sr
623 {'symmetry': 'hcp', 'c/a': 1.571, 'a': 3.65}, # Y
624 {'symmetry': 'hcp', 'c/a': 1.593, 'a': 3.23}, # Zr
625 {'symmetry': 'bcc', 'a': 3.30}, # Nb
626 {'symmetry': 'bcc', 'a': 3.15}, # Mo
627 {'symmetry': 'hcp', 'c/a': 1.604, 'a': 2.74}, # Tc
628 {'symmetry': 'hcp', 'c/a': 1.584, 'a': 2.70}, # Ru
629 {'symmetry': 'fcc', 'a': 3.80}, # Rh
630 {'symmetry': 'fcc', 'a': 3.89}, # Pd
631 {'symmetry': 'fcc', 'a': 4.09}, # Ag
632 {'symmetry': 'hcp', 'c/a': 1.886, 'a': 2.98}, # Cd
633 # For In, A&M give a face-centered cell; we need some sqrt2 conversions.
634 {'symmetry': 'bct', 'c/a': 1.076 * 2**.5, 'a': 4.59 / 2**.5}, # In
635 {'symmetry': 'bct', 'c/a': 0.546, 'a': 5.82, # Sn
636 'basis': [[0.0, 0.0, 0.0], [0.25, 0.75, 0.5]]},
637 {'symmetry': 'rhombohedral', 'a': 4.51, 'alpha': 57.60, # Sb
638 'basis_x': np.array(0.233) * (-1, 1)},
639 {'symmetry': 'hcp', 'c/a': 1.330, 'a': 4.45, # Te
640 'basis': None}, # Te needs a 3-atom basis.
641 {'symmetry': 'orthorhombic', 'c/a': 1.347, 'a': 7.27, 'b/a': 0.659, # I
642 'basis': None},
643 {'symmetry': 'fcc', 'a': 6.20}, # Xe
644 {'symmetry': 'bcc', 'a': 6.05}, # Cs
645 {'symmetry': 'bcc', 'a': 5.02}, # Ba
646 {'symmetry': 'hcp', 'c/a': 1.619, 'a': 3.75}, # La
647 {'symmetry': 'fcc', 'a': 5.16}, # Ce
648 {'symmetry': 'hcp', 'c/a': 1.614, 'a': 3.67}, # Pr
649 {'symmetry': 'hcp', 'c/a': 1.614, 'a': 3.66}, # Nd
650 None, # Pm
651 {'symmetry': 'rhombohedral', 'a': 9.00, 'alpha': 23.13,
652 'basis_x': np.array(0.222) * (0, -1, 1)}, # Sm
653 {'symmetry': 'bcc', 'a': 4.61}, # Eu
654 {'symmetry': 'hcp', 'c/a': 1.588, 'a': 3.64}, # Gd
655 {'symmetry': 'hcp', 'c/a': 1.581, 'a': 3.60}, # Th
656 {'symmetry': 'hcp', 'c/a': 1.573, 'a': 3.59}, # Dy
657 {'symmetry': 'hcp', 'c/a': 1.570, 'a': 3.58}, # Ho
658 {'symmetry': 'hcp', 'c/a': 1.570, 'a': 3.56}, # Er
659 {'symmetry': 'hcp', 'c/a': 1.570, 'a': 3.54}, # Tm
660 {'symmetry': 'fcc', 'a': 5.49}, # Yb
661 {'symmetry': 'hcp', 'c/a': 1.585, 'a': 3.51}, # Lu
662 {'symmetry': 'hcp', 'c/a': 1.582, 'a': 3.20}, # Hf
663 {'symmetry': 'bcc', 'a': 3.31}, # Ta
664 {'symmetry': 'bcc', 'a': 3.16}, # W
665 {'symmetry': 'hcp', 'c/a': 1.615, 'a': 2.76}, # Re
666 {'symmetry': 'hcp', 'c/a': 1.579, 'a': 2.74}, # Os
667 {'symmetry': 'fcc', 'a': 3.84}, # Ir
668 {'symmetry': 'fcc', 'a': 3.92}, # Pt
669 {'symmetry': 'fcc', 'a': 4.08}, # Au
670 {'symmetry': 'rhombohedral', 'a': 2.99, 'alpha': 70.45, # Hg
671 'basis_x': np.zeros(1)},
672 {'symmetry': 'hcp', 'c/a': 1.599, 'a': 3.46}, # Tl
673 {'symmetry': 'fcc', 'a': 4.95}, # Pb
674 {'symmetry': 'rhombohedral', 'a': 4.75, 'alpha': 57.14,
675 'basis_x': np.array(0.237) * (-1, 1)}, # Bi
676 {'symmetry': 'sc', 'a': 3.35}, # Po
677 None, # At
678 None, # Rn
679 None, # Fr
680 None, # Ra
681 {'symmetry': 'fcc', 'a': 5.31}, # Ac
682 {'symmetry': 'fcc', 'a': 5.08}, # Th
683 {'symmetry': 'tetragonal', 'c/a': 0.825, 'a': 3.92}, # Pa
684 {'symmetry': 'orthorhombic', 'c/a': 2.056, 'a': 2.85, 'b/a': 1.736}, # U
685 {'symmetry': 'orthorhombic', 'c/a': 1.411, 'a': 4.72, 'b/a': 1.035}, # Np
686 {'symmetry': 'monoclinic'}, # Pu
687 None, # Am
688 None, # Cm
689 None, # Bk
690 None, # Cf
691 None, # Es
692 None, # Fm
693 None, # Md
694 None, # No
695 None, # Lr
696 None, # Rf
697 None, # Db
698 None, # Sg
699 None, # Bh
700 None, # Hs
701 None, # Mt
702 None, # Ds
703 None, # Rg
704 None, # Cn
705 None, # Nh
706 None, # Fl
707 None, # Mc
708 None, # Lv
709 None, # Ts
710 None, # Og
711]
713# http://www.webelements.com
714ground_state_magnetic_moments = np.array([
715 0.0, # X
716 1.0, # H
717 0.0, # He
718 1.0, # Li
719 0.0, # Be
720 1.0, # B
721 2.0, # C
722 3.0, # N
723 2.0, # O
724 1.0, # F
725 0.0, # Ne
726 1.0, # Na
727 0.0, # Mg
728 1.0, # Al
729 2.0, # Si
730 3.0, # P
731 2.0, # S
732 1.0, # Cl
733 0.0, # Ar
734 1.0, # K
735 0.0, # Ca
736 1.0, # Sc
737 2.0, # Ti
738 3.0, # V
739 6.0, # Cr
740 5.0, # Mn
741 4.0, # Fe
742 3.0, # Co
743 2.0, # Ni
744 1.0, # Cu
745 0.0, # Zn
746 1.0, # Ga
747 2.0, # Ge
748 3.0, # As
749 2.0, # Se
750 1.0, # Br
751 0.0, # Kr
752 1.0, # Rb
753 0.0, # Sr
754 1.0, # Y
755 2.0, # Zr
756 5.0, # Nb
757 6.0, # Mo
758 5.0, # Tc
759 4.0, # Ru
760 3.0, # Rh
761 0.0, # Pd
762 1.0, # Ag
763 0.0, # Cd
764 1.0, # In
765 2.0, # Sn
766 3.0, # Sb
767 2.0, # Te
768 1.0, # I
769 0.0, # Xe
770 1.0, # Cs
771 0.0, # Ba
772 1.0, # La
773 1.0, # Ce
774 3.0, # Pr
775 4.0, # Nd
776 5.0, # Pm
777 6.0, # Sm
778 7.0, # Eu
779 8.0, # Gd
780 5.0, # Tb
781 4.0, # Dy
782 3.0, # Ho
783 2.0, # Er
784 1.0, # Tm
785 0.0, # Yb
786 1.0, # Lu
787 2.0, # Hf
788 3.0, # Ta
789 4.0, # W
790 5.0, # Re
791 4.0, # Os
792 3.0, # Ir
793 2.0, # Pt
794 1.0, # Au
795 0.0, # Hg
796 1.0, # Tl
797 2.0, # Pb
798 3.0, # Bi
799 2.0, # Po
800 1.0, # At
801 0.0, # Rn
802 1.0, # Fr
803 0.0, # Ra
804 1.0, # Ac
805 2.0, # Th
806 3.0, # Pa
807 4.0, # U
808 5.0, # Np
809 6.0, # Pu
810 7.0, # Am
811 8.0, # Cm
812 5.0, # Bk
813 4.0, # Cf
814 4.0, # Es
815 2.0, # Fm
816 1.0, # Md
817 0.0, # No
818 np.nan]) # Lr