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1import numpy as np
3from ase.data.vdw import vdw_radii
6__all__ = ['vdw_radii', 'chemical_symbols', 'ground_state_magnetic_moments',
7 'reference_states', 'atomic_names', 'atomic_masses',
8 'atomic_numbers', 'covalent_radii']
10chemical_symbols = [
11 # 0
12 'X',
13 # 1
14 'H', 'He',
15 # 2
16 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne',
17 # 3
18 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar',
19 # 4
20 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn',
21 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr',
22 # 5
23 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd',
24 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe',
25 # 6
26 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy',
27 'Ho', 'Er', 'Tm', 'Yb', 'Lu',
28 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi',
29 'Po', 'At', 'Rn',
30 # 7
31 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk',
32 'Cf', 'Es', 'Fm', 'Md', 'No', 'Lr',
33 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', 'Rg', 'Cn', 'Nh', 'Fl', 'Mc',
34 'Lv', 'Ts', 'Og']
36atomic_numbers = {}
37for Z, symbol in enumerate(chemical_symbols):
38 atomic_numbers[symbol] = Z
40# IUPAC version dated 28 November 2016
41atomic_names = [
42 '', 'Hydrogen', 'Helium', 'Lithium', 'Beryllium', 'Boron',
43 'Carbon', 'Nitrogen', 'Oxygen', 'Fluorine', 'Neon', 'Sodium',
44 'Magnesium', 'Aluminium', 'Silicon', 'Phosphorus', 'Sulfur',
45 'Chlorine', 'Argon', 'Potassium', 'Calcium', 'Scandium',
46 'Titanium', 'Vanadium', 'Chromium', 'Manganese', 'Iron',
47 'Cobalt', 'Nickel', 'Copper', 'Zinc', 'Gallium', 'Germanium',
48 'Arsenic', 'Selenium', 'Bromine', 'Krypton', 'Rubidium',
49 'Strontium', 'Yttrium', 'Zirconium', 'Niobium', 'Molybdenum',
50 'Technetium', 'Ruthenium', 'Rhodium', 'Palladium', 'Silver',
51 'Cadmium', 'Indium', 'Tin', 'Antimony', 'Tellurium',
52 'Iodine', 'Xenon', 'Caesium', 'Barium', 'Lanthanum',
53 'Cerium', 'Praseodymium', 'Neodymium', 'Promethium',
54 'Samarium', 'Europium', 'Gadolinium', 'Terbium',
55 'Dysprosium', 'Holmium', 'Erbium', 'Thulium', 'Ytterbium',
56 'Lutetium', 'Hafnium', 'Tantalum', 'Tungsten', 'Rhenium',
57 'Osmium', 'Iridium', 'Platinum', 'Gold', 'Mercury',
58 'Thallium', 'Lead', 'Bismuth', 'Polonium', 'Astatine',
59 'Radon', 'Francium', 'Radium', 'Actinium', 'Thorium',
60 'Protactinium', 'Uranium', 'Neptunium', 'Plutonium',
61 'Americium', 'Curium', 'Berkelium', 'Californium',
62 'Einsteinium', 'Fermium', 'Mendelevium', 'Nobelium',
63 'Lawrencium', 'Rutherfordium', 'Dubnium', 'Seaborgium',
64 'Bohrium', 'Hassium', 'Meitnerium', 'Darmastadtium',
65 'Roentgenium', 'Copernicium', 'Nihonium', 'Flerovium',
66 'Moscovium', 'Livermorium', 'Tennessine', 'Oganesson']
68# Atomic masses are based on:
69#
70# Meija, J., Coplen, T., Berglund, M., et al. (2016). Atomic weights of
71# the elements 2013 (IUPAC Technical Report). Pure and Applied Chemistry,
72# 88(3), pp. 265-291. Retrieved 30 Nov. 2016,
73# from doi:10.1515/pac-2015-0305
74#
75# Standard atomic weights are taken from Table 1: "Standard atomic weights
76# 2013", with the uncertainties ignored.
77# For hydrogen, helium, boron, carbon, nitrogen, oxygen, magnesium, silicon,
78# sulfur, chlorine, bromine and thallium, where the weights are given as a
79# range the "conventional" weights are taken from Table 3 and the ranges are
80# given in the comments.
81# The mass of the most stable isotope (in Table 4) is used for elements
82# where there the element has no stable isotopes (to avoid NaNs): Tc, Pm,
83# Po, At, Rn, Fr, Ra, Ac, everything after Np
84atomic_masses_iupac2016 = np.array([
85 1.0, # X
86 1.008, # H [1.00784, 1.00811]
87 4.002602, # He
88 6.94, # Li [6.938, 6.997]
89 9.0121831, # Be
90 10.81, # B [10.806, 10.821]
91 12.011, # C [12.0096, 12.0116]
92 14.007, # N [14.00643, 14.00728]
93 15.999, # O [15.99903, 15.99977]
94 18.998403163, # F
95 20.1797, # Ne
96 22.98976928, # Na
97 24.305, # Mg [24.304, 24.307]
98 26.9815385, # Al
99 28.085, # Si [28.084, 28.086]
100 30.973761998, # P
101 32.06, # S [32.059, 32.076]
102 35.45, # Cl [35.446, 35.457]
103 39.948, # Ar
104 39.0983, # K
105 40.078, # Ca
106 44.955908, # Sc
107 47.867, # Ti
108 50.9415, # V
109 51.9961, # Cr
110 54.938044, # Mn
111 55.845, # Fe
112 58.933194, # Co
113 58.6934, # Ni
114 63.546, # Cu
115 65.38, # Zn
116 69.723, # Ga
117 72.630, # Ge
118 74.921595, # As
119 78.971, # Se
120 79.904, # Br [79.901, 79.907]
121 83.798, # Kr
122 85.4678, # Rb
123 87.62, # Sr
124 88.90584, # Y
125 91.224, # Zr
126 92.90637, # Nb
127 95.95, # Mo
128 97.90721, # 98Tc
129 101.07, # Ru
130 102.90550, # Rh
131 106.42, # Pd
132 107.8682, # Ag
133 112.414, # Cd
134 114.818, # In
135 118.710, # Sn
136 121.760, # Sb
137 127.60, # Te
138 126.90447, # I
139 131.293, # Xe
140 132.90545196, # Cs
141 137.327, # Ba
142 138.90547, # La
143 140.116, # Ce
144 140.90766, # Pr
145 144.242, # Nd
146 144.91276, # 145Pm
147 150.36, # Sm
148 151.964, # Eu
149 157.25, # Gd
150 158.92535, # Tb
151 162.500, # Dy
152 164.93033, # Ho
153 167.259, # Er
154 168.93422, # Tm
155 173.054, # Yb
156 174.9668, # Lu
157 178.49, # Hf
158 180.94788, # Ta
159 183.84, # W
160 186.207, # Re
161 190.23, # Os
162 192.217, # Ir
163 195.084, # Pt
164 196.966569, # Au
165 200.592, # Hg
166 204.38, # Tl [204.382, 204.385]
167 207.2, # Pb
168 208.98040, # Bi
169 208.98243, # 209Po
170 209.98715, # 210At
171 222.01758, # 222Rn
172 223.01974, # 223Fr
173 226.02541, # 226Ra
174 227.02775, # 227Ac
175 232.0377, # Th
176 231.03588, # Pa
177 238.02891, # U
178 237.04817, # 237Np
179 244.06421, # 244Pu
180 243.06138, # 243Am
181 247.07035, # 247Cm
182 247.07031, # 247Bk
183 251.07959, # 251Cf
184 252.0830, # 252Es
185 257.09511, # 257Fm
186 258.09843, # 258Md
187 259.1010, # 259No
188 262.110, # 262Lr
189 267.122, # 267Rf
190 268.126, # 268Db
191 271.134, # 271Sg
192 270.133, # 270Bh
193 269.1338, # 269Hs
194 278.156, # 278Mt
195 281.165, # 281Ds
196 281.166, # 281Rg
197 285.177, # 285Cn
198 286.182, # 286Nh
199 289.190, # 289Fl
200 289.194, # 289Mc
201 293.204, # 293Lv
202 293.208, # 293Ts
203 294.214, # 294Og
204])
206# set atomic_masses to most recent version
207atomic_masses = atomic_masses_iupac2016
209atomic_masses_legacy = np.array([
210 1.00000, # X
211 1.00794, # H
212 4.00260, # He
213 6.94100, # Li
214 9.01218, # Be
215 10.81100, # B
216 12.01100, # C
217 14.00670, # N
218 15.99940, # O
219 18.99840, # F
220 20.17970, # Ne
221 22.98977, # Na
222 24.30500, # Mg
223 26.98154, # Al
224 28.08550, # Si
225 30.97376, # P
226 32.06600, # S
227 35.45270, # Cl
228 39.94800, # Ar
229 39.09830, # K
230 40.07800, # Ca
231 44.95590, # Sc
232 47.88000, # Ti
233 50.94150, # V
234 51.99600, # Cr
235 54.93800, # Mn
236 55.84700, # Fe
237 58.93320, # Co
238 58.69340, # Ni
239 63.54600, # Cu
240 65.39000, # Zn
241 69.72300, # Ga
242 72.61000, # Ge
243 74.92160, # As
244 78.96000, # Se
245 79.90400, # Br
246 83.80000, # Kr
247 85.46780, # Rb
248 87.62000, # Sr
249 88.90590, # Y
250 91.22400, # Zr
251 92.90640, # Nb
252 95.94000, # Mo
253 np.nan, # Tc
254 101.07000, # Ru
255 102.90550, # Rh
256 106.42000, # Pd
257 107.86800, # Ag
258 112.41000, # Cd
259 114.82000, # In
260 118.71000, # Sn
261 121.75700, # Sb
262 127.60000, # Te
263 126.90450, # I
264 131.29000, # Xe
265 132.90540, # Cs
266 137.33000, # Ba
267 138.90550, # La
268 140.12000, # Ce
269 140.90770, # Pr
270 144.24000, # Nd
271 np.nan, # Pm
272 150.36000, # Sm
273 151.96500, # Eu
274 157.25000, # Gd
275 158.92530, # Tb
276 162.50000, # Dy
277 164.93030, # Ho
278 167.26000, # Er
279 168.93420, # Tm
280 173.04000, # Yb
281 174.96700, # Lu
282 178.49000, # Hf
283 180.94790, # Ta
284 183.85000, # W
285 186.20700, # Re
286 190.20000, # Os
287 192.22000, # Ir
288 195.08000, # Pt
289 196.96650, # Au
290 200.59000, # Hg
291 204.38300, # Tl
292 207.20000, # Pb
293 208.98040, # Bi
294 np.nan, # Po
295 np.nan, # At
296 np.nan, # Rn
297 np.nan, # Fr
298 226.02540, # Ra
299 np.nan, # Ac
300 232.03810, # Th
301 231.03590, # Pa
302 238.02900, # U
303 237.04820, # Np
304 np.nan, # Pu
305 np.nan, # Am
306 np.nan, # Cm
307 np.nan, # Bk
308 np.nan, # Cf
309 np.nan, # Es
310 np.nan, # Fm
311 np.nan, # Md
312 np.nan, # No
313 np.nan # Lw
314])
316atomic_masses_common = np.array([
317 1.0, # X
318 1.00782503223, # H
319 4.00260325413, # He
320 7.0160034366, # Li
321 9.012183065, # Be
322 11.00930536, # B
323 12.0000000, # C
324 14.00307400443, # N
325 15.99491461957, # O
326 18.99840316273, # F
327 19.9924401762, # Ne
328 22.9897692820, # Na
329 23.985041697, # Mg
330 26.98153853, # Al
331 27.97692653465, # Si
332 30.97376199842, # P
333 31.9720711744, # S
334 34.968852682, # Cl
335 39.9623831237, # Ar
336 38.9637064864, # K
337 39.962590863, # Ca
338 44.95590828, # Sc
339 47.94794198, # Ti
340 50.94395704, # V
341 51.94050623, # Cr
342 54.93804391, # Mn
343 55.93493633, # Fe
344 58.93319429, # Co
345 57.93534241, # Ni
346 62.92959772, # Cu
347 63.92914201, # Zn
348 68.9255735, # Ga
349 73.921177761, # Ge
350 74.92159457, # As
351 79.9165218, # Se
352 78.9183376, # Br
353 83.9114977282, # Kr
354 84.9117897379, # Rb
355 87.9056125, # Sr
356 88.9058403, # Y
357 89.9046977, # Zr
358 92.9063730, # Nb
359 97.90540482, # Mo
360 96.9063667, # Tc
361 101.9043441, # Ru
362 102.9054980, # Rh
363 105.9034804, # Pd
364 106.9050916, # Ag
365 113.90336509, # Cd
366 114.903878776, # In
367 119.90220163, # Sn
368 120.9038120, # Sb
369 129.906222748, # Te
370 126.9044719, # I
371 131.9041550856, # Xe
372 132.9054519610, # Cs
373 137.90524700, # Ba
374 138.9063563, # La
375 139.9054431, # Ce
376 140.9076576, # Pr
377 141.9077290, # Nd
378 144.9127559, # Pm
379 151.9197397, # Sm
380 152.9212380, # Eu
381 157.9241123, # Gd
382 158.9253547, # Tb
383 163.9291819, # Dy
384 164.9303288, # Ho
385 165.9302995, # Er
386 168.9342179, # Tm
387 173.9388664, # Yb
388 174.9407752, # Lu
389 179.9465570, # Hf
390 180.9479958, # Ta
391 183.95093092, # W
392 186.9557501, # Re
393 191.9614770, # Os
394 192.9629216, # Ir
395 194.9647917, # Pt
396 196.96656879, # Au
397 201.97064340, # Hg
398 204.9744278, # Tl
399 207.9766525, # Pb
400 208.9803991, # Bi
401 208.9824308, # Po
402 209.9871479, # At
403 222.0175782, # Rn
404 223.0197360, # Fr
405 226.0254103, # Ra
406 227.0277523, # Ac
407 232.0380558, # Th
408 231.0358842, # Pa
409 238.0507884, # U
410 237.0481736, # Np
411 244.0642053, # Pu
412 243.0613813, # Am
413 247.0703541, # Cm
414 247.0703073, # Bk
415 251.0795886, # Cf
416 252.082980, # Es
417 257.0951061, # Fm
418 258.0984315, # Md
419 259.10103, # No
420 262.10961, # Lr
421 267.12179, # Rf
422 268.12567, # Db
423 271.13393, # Sg
424 272.13826, # Bh
425 270.13429, # Hs
426 276.15159, # Mt
427 281.16451, # Ds
428 280.16514, # Rg
429 285.17712, # Cn
430 284.17873, # Nh
431 289.19042, # Fl
432 288.19274, # Mc
433 293.20449, # Lv
434 292.20746, # Ts
435 294.21392, # Og
436])
439# Covalent radii from:
440#
441# Covalent radii revisited,
442# Beatriz Cordero, Verónica Gómez, Ana E. Platero-Prats, Marc Revés,
443# Jorge Echeverría, Eduard Cremades, Flavia Barragán and Santiago Alvarez,
444# Dalton Trans., 2008, 2832-2838 DOI:10.1039/B801115J
445missing = 0.2
446covalent_radii = np.array([
447 missing, # X
448 0.31, # H
449 0.28, # He
450 1.28, # Li
451 0.96, # Be
452 0.84, # B
453 0.76, # C
454 0.71, # N
455 0.66, # O
456 0.57, # F
457 0.58, # Ne
458 1.66, # Na
459 1.41, # Mg
460 1.21, # Al
461 1.11, # Si
462 1.07, # P
463 1.05, # S
464 1.02, # Cl
465 1.06, # Ar
466 2.03, # K
467 1.76, # Ca
468 1.70, # Sc
469 1.60, # Ti
470 1.53, # V
471 1.39, # Cr
472 1.39, # Mn
473 1.32, # Fe
474 1.26, # Co
475 1.24, # Ni
476 1.32, # Cu
477 1.22, # Zn
478 1.22, # Ga
479 1.20, # Ge
480 1.19, # As
481 1.20, # Se
482 1.20, # Br
483 1.16, # Kr
484 2.20, # Rb
485 1.95, # Sr
486 1.90, # Y
487 1.75, # Zr
488 1.64, # Nb
489 1.54, # Mo
490 1.47, # Tc
491 1.46, # Ru
492 1.42, # Rh
493 1.39, # Pd
494 1.45, # Ag
495 1.44, # Cd
496 1.42, # In
497 1.39, # Sn
498 1.39, # Sb
499 1.38, # Te
500 1.39, # I
501 1.40, # Xe
502 2.44, # Cs
503 2.15, # Ba
504 2.07, # La
505 2.04, # Ce
506 2.03, # Pr
507 2.01, # Nd
508 1.99, # Pm
509 1.98, # Sm
510 1.98, # Eu
511 1.96, # Gd
512 1.94, # Tb
513 1.92, # Dy
514 1.92, # Ho
515 1.89, # Er
516 1.90, # Tm
517 1.87, # Yb
518 1.87, # Lu
519 1.75, # Hf
520 1.70, # Ta
521 1.62, # W
522 1.51, # Re
523 1.44, # Os
524 1.41, # Ir
525 1.36, # Pt
526 1.36, # Au
527 1.32, # Hg
528 1.45, # Tl
529 1.46, # Pb
530 1.48, # Bi
531 1.40, # Po
532 1.50, # At
533 1.50, # Rn
534 2.60, # Fr
535 2.21, # Ra
536 2.15, # Ac
537 2.06, # Th
538 2.00, # Pa
539 1.96, # U
540 1.90, # Np
541 1.87, # Pu
542 1.80, # Am
543 1.69, # Cm
544 missing, # Bk
545 missing, # Cf
546 missing, # Es
547 missing, # Fm
548 missing, # Md
549 missing, # No
550 missing, # Lr
551 missing, # Rf
552 missing, # Db
553 missing, # Sg
554 missing, # Bh
555 missing, # Hs
556 missing, # Mt
557 missing, # Ds
558 missing, # Rg
559 missing, # Cn
560 missing, # Nh
561 missing, # Fl
562 missing, # Mc
563 missing, # Lv
564 missing, # Ts
565 missing, # Og
566])
569# This data is from Ashcroft and Mermin.
570# Most constants are listed in periodic table, inside front cover.
571# Reference states that have a non-trivial basis have a 'basis' key.
572# If the basis is None, it means it has a basis but we have not tabulated it.
573# For basis of RHL systems (represented here as basis_x) see page 127.
574# For TET systems see page 127, too.
575reference_states = [
576 None, # X
577 {'symmetry': 'diatom', 'd': 0.74}, # H
578 {'symmetry': 'atom'}, # He
579 {'symmetry': 'bcc', 'a': 3.49}, # Li
580 {'symmetry': 'hcp', 'c/a': 1.567, 'a': 2.29}, # Be
581 {'symmetry': 'tetragonal', 'c/a': 0.576, 'a': 8.73, # B
582 'basis': None},
583 {'symmetry': 'diamond', 'a': 3.57}, # C
584 {'symmetry': 'diatom', 'd': 1.10}, # N
585 {'symmetry': 'diatom', 'd': 1.21}, # O
586 {'symmetry': 'diatom', 'd': 1.42}, # F
587 {'symmetry': 'fcc', 'a': 4.43}, # Ne
588 {'symmetry': 'bcc', 'a': 4.23}, # Na
589 {'symmetry': 'hcp', 'c/a': 1.624, 'a': 3.21}, # Mg
590 {'symmetry': 'fcc', 'a': 4.05}, # Al
591 {'symmetry': 'diamond', 'a': 5.43}, # Si
592 {'symmetry': 'cubic', 'a': 7.17, # P
593 'basis': None},
594 {'symmetry': 'orthorhombic', 'c/a': 2.339, 'a': 10.47, 'b/a': 1.229, # S
595 'basis': None},
596 {'symmetry': 'orthorhombic', 'c/a': 1.324, 'a': 6.24, 'b/a': 0.718, # Cl
597 'basis': None},
598 {'symmetry': 'fcc', 'a': 5.26}, # Ar
599 {'symmetry': 'bcc', 'a': 5.23}, # K
600 {'symmetry': 'fcc', 'a': 5.58}, # Ca
601 {'symmetry': 'hcp', 'c/a': 1.594, 'a': 3.31}, # Sc
602 {'symmetry': 'hcp', 'c/a': 1.588, 'a': 2.95}, # Ti
603 {'symmetry': 'bcc', 'a': 3.02}, # V
604 {'symmetry': 'bcc', 'a': 2.88}, # Cr
605 {'symmetry': 'cubic', 'a': 8.89, # Mn
606 'basis': None},
607 {'symmetry': 'bcc', 'a': 2.87}, # Fe
608 {'symmetry': 'hcp', 'c/a': 1.622, 'a': 2.51}, # Co
609 {'symmetry': 'fcc', 'a': 3.52}, # Ni
610 {'symmetry': 'fcc', 'a': 3.61}, # Cu
611 {'symmetry': 'hcp', 'c/a': 1.856, 'a': 2.66}, # Zn
612 {'symmetry': 'orthorhombic', 'c/a': 1.695, 'a': 4.51, 'b/a': 1.001, # Ga
613 'basis': None},
614 {'symmetry': 'diamond', 'a': 5.66}, # Ge
615 {'symmetry': 'rhombohedral', 'a': 4.13, 'alpha': 54.10, # As
616 'basis_x': np.array(0.226) * (-1, 1)},
617 {'symmetry': 'hcp', 'c/a': 1.136, 'a': 4.36, # Se
618 'basis': None}, # Needs 3-atom basis
619 {'symmetry': 'orthorhombic', 'c/a': 1.307, 'a': 6.67, 'b/a': 0.672, # Br
620 'basis': None},
621 {'symmetry': 'fcc', 'a': 5.72}, # Kr
622 {'symmetry': 'bcc', 'a': 5.59}, # Rb
623 {'symmetry': 'fcc', 'a': 6.08}, # Sr
624 {'symmetry': 'hcp', 'c/a': 1.571, 'a': 3.65}, # Y
625 {'symmetry': 'hcp', 'c/a': 1.593, 'a': 3.23}, # Zr
626 {'symmetry': 'bcc', 'a': 3.30}, # Nb
627 {'symmetry': 'bcc', 'a': 3.15}, # Mo
628 {'symmetry': 'hcp', 'c/a': 1.604, 'a': 2.74}, # Tc
629 {'symmetry': 'hcp', 'c/a': 1.584, 'a': 2.70}, # Ru
630 {'symmetry': 'fcc', 'a': 3.80}, # Rh
631 {'symmetry': 'fcc', 'a': 3.89}, # Pd
632 {'symmetry': 'fcc', 'a': 4.09}, # Ag
633 {'symmetry': 'hcp', 'c/a': 1.886, 'a': 2.98}, # Cd
634 # For In, A&M give a face-centered cell; we need some sqrt2 conversions.
635 {'symmetry': 'bct', 'c/a': 1.076 * 2**.5, 'a': 4.59 / 2**.5}, # In
636 {'symmetry': 'bct', 'c/a': 0.546, 'a': 5.82, # Sn
637 'basis': [[0.0, 0.0, 0.0], [0.25, 0.75, 0.5]]},
638 {'symmetry': 'rhombohedral', 'a': 4.51, 'alpha': 57.60, # Sb
639 'basis_x': np.array(0.233) * (-1, 1)},
640 {'symmetry': 'hcp', 'c/a': 1.330, 'a': 4.45, # Te
641 'basis': None}, # Te needs a 3-atom basis.
642 {'symmetry': 'orthorhombic', 'c/a': 1.347, 'a': 7.27, 'b/a': 0.659, # I
643 'basis': None},
644 {'symmetry': 'fcc', 'a': 6.20}, # Xe
645 {'symmetry': 'bcc', 'a': 6.05}, # Cs
646 {'symmetry': 'bcc', 'a': 5.02}, # Ba
647 {'symmetry': 'hcp', 'c/a': 1.619, 'a': 3.75}, # La
648 {'symmetry': 'fcc', 'a': 5.16}, # Ce
649 {'symmetry': 'hcp', 'c/a': 1.614, 'a': 3.67}, # Pr
650 {'symmetry': 'hcp', 'c/a': 1.614, 'a': 3.66}, # Nd
651 None, # Pm
652 {'symmetry': 'rhombohedral', 'a': 9.00, 'alpha': 23.13,
653 'basis_x': np.array(0.222) * (0, -1, 1)}, # Sm
654 {'symmetry': 'bcc', 'a': 4.61}, # Eu
655 {'symmetry': 'hcp', 'c/a': 1.588, 'a': 3.64}, # Gd
656 {'symmetry': 'hcp', 'c/a': 1.581, 'a': 3.60}, # Th
657 {'symmetry': 'hcp', 'c/a': 1.573, 'a': 3.59}, # Dy
658 {'symmetry': 'hcp', 'c/a': 1.570, 'a': 3.58}, # Ho
659 {'symmetry': 'hcp', 'c/a': 1.570, 'a': 3.56}, # Er
660 {'symmetry': 'hcp', 'c/a': 1.570, 'a': 3.54}, # Tm
661 {'symmetry': 'fcc', 'a': 5.49}, # Yb
662 {'symmetry': 'hcp', 'c/a': 1.585, 'a': 3.51}, # Lu
663 {'symmetry': 'hcp', 'c/a': 1.582, 'a': 3.20}, # Hf
664 {'symmetry': 'bcc', 'a': 3.31}, # Ta
665 {'symmetry': 'bcc', 'a': 3.16}, # W
666 {'symmetry': 'hcp', 'c/a': 1.615, 'a': 2.76}, # Re
667 {'symmetry': 'hcp', 'c/a': 1.579, 'a': 2.74}, # Os
668 {'symmetry': 'fcc', 'a': 3.84}, # Ir
669 {'symmetry': 'fcc', 'a': 3.92}, # Pt
670 {'symmetry': 'fcc', 'a': 4.08}, # Au
671 {'symmetry': 'rhombohedral', 'a': 2.99, 'alpha': 70.45, # Hg
672 'basis_x': np.zeros(1)},
673 {'symmetry': 'hcp', 'c/a': 1.599, 'a': 3.46}, # Tl
674 {'symmetry': 'fcc', 'a': 4.95}, # Pb
675 {'symmetry': 'rhombohedral', 'a': 4.75, 'alpha': 57.14,
676 'basis_x': np.array(0.237) * (-1, 1)}, # Bi
677 {'symmetry': 'sc', 'a': 3.35}, # Po
678 None, # At
679 None, # Rn
680 None, # Fr
681 None, # Ra
682 {'symmetry': 'fcc', 'a': 5.31}, # Ac
683 {'symmetry': 'fcc', 'a': 5.08}, # Th
684 {'symmetry': 'tetragonal', 'c/a': 0.825, 'a': 3.92}, # Pa
685 {'symmetry': 'orthorhombic', 'c/a': 2.056, 'a': 2.85, 'b/a': 1.736}, # U
686 {'symmetry': 'orthorhombic', 'c/a': 1.411, 'a': 4.72, 'b/a': 1.035}, # Np
687 {'symmetry': 'monoclinic'}, # Pu
688 None, # Am
689 None, # Cm
690 None, # Bk
691 None, # Cf
692 None, # Es
693 None, # Fm
694 None, # Md
695 None, # No
696 None, # Lr
697 None, # Rf
698 None, # Db
699 None, # Sg
700 None, # Bh
701 None, # Hs
702 None, # Mt
703 None, # Ds
704 None, # Rg
705 None, # Cn
706 None, # Nh
707 None, # Fl
708 None, # Mc
709 None, # Lv
710 None, # Ts
711 None, # Og
712]
714# http://www.webelements.com
715ground_state_magnetic_moments = np.array([
716 0.0, # X
717 1.0, # H
718 0.0, # He
719 1.0, # Li
720 0.0, # Be
721 1.0, # B
722 2.0, # C
723 3.0, # N
724 2.0, # O
725 1.0, # F
726 0.0, # Ne
727 1.0, # Na
728 0.0, # Mg
729 1.0, # Al
730 2.0, # Si
731 3.0, # P
732 2.0, # S
733 1.0, # Cl
734 0.0, # Ar
735 1.0, # K
736 0.0, # Ca
737 1.0, # Sc
738 2.0, # Ti
739 3.0, # V
740 6.0, # Cr
741 5.0, # Mn
742 4.0, # Fe
743 3.0, # Co
744 2.0, # Ni
745 1.0, # Cu
746 0.0, # Zn
747 1.0, # Ga
748 2.0, # Ge
749 3.0, # As
750 2.0, # Se
751 1.0, # Br
752 0.0, # Kr
753 1.0, # Rb
754 0.0, # Sr
755 1.0, # Y
756 2.0, # Zr
757 5.0, # Nb
758 6.0, # Mo
759 5.0, # Tc
760 4.0, # Ru
761 3.0, # Rh
762 0.0, # Pd
763 1.0, # Ag
764 0.0, # Cd
765 1.0, # In
766 2.0, # Sn
767 3.0, # Sb
768 2.0, # Te
769 1.0, # I
770 0.0, # Xe
771 1.0, # Cs
772 0.0, # Ba
773 1.0, # La
774 1.0, # Ce
775 3.0, # Pr
776 4.0, # Nd
777 5.0, # Pm
778 6.0, # Sm
779 7.0, # Eu
780 8.0, # Gd
781 5.0, # Tb
782 4.0, # Dy
783 3.0, # Ho
784 2.0, # Er
785 1.0, # Tm
786 0.0, # Yb
787 1.0, # Lu
788 2.0, # Hf
789 3.0, # Ta
790 4.0, # W
791 5.0, # Re
792 4.0, # Os
793 3.0, # Ir
794 2.0, # Pt
795 1.0, # Au
796 0.0, # Hg
797 1.0, # Tl
798 2.0, # Pb
799 3.0, # Bi
800 2.0, # Po
801 1.0, # At
802 0.0, # Rn
803 1.0, # Fr
804 0.0, # Ra
805 1.0, # Ac
806 2.0, # Th
807 3.0, # Pa
808 4.0, # U
809 5.0, # Np
810 6.0, # Pu
811 7.0, # Am
812 8.0, # Cm
813 5.0, # Bk
814 4.0, # Cf
815 4.0, # Es
816 2.0, # Fm
817 1.0, # Md
818 0.0, # No
819 np.nan]) # Lr