fennol.utils.periodic_table
1import flax.linen as nn 2import jax.numpy as jnp 3from typing import Sequence, Callable 4import numpy as np 5from .atomic_units import au 6from .xenonpy_props import XENONPY_PROPS 7 8PERIODIC_TABLE_STR = """ 9H He 10Li Be B C N O F Ne 11Na Mg Al Si P S Cl Ar 12K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr 13Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe 14Cs 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 15Fr 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 16""" 17 18PERIODIC_TABLE = ["Dummy"] + PERIODIC_TABLE_STR.strip().split() 19 20PERIODIC_TABLE_REV_IDX = {s: i for i, s in enumerate(PERIODIC_TABLE)} 21 22 23def _build_periodic_coordinates(): 24 periods = PERIODIC_TABLE_STR.split("\n")[1:-1] 25 coords = [ 26 [0, 0], 27 ] 28 for i, p in enumerate(periods): 29 for j in range(0, len(p), 4): 30 if p[j : j + 4].strip(): 31 coords.append([i + 1, j // 4 + 1]) 32 return np.array(coords) 33 34 35PERIODIC_COORDINATES = _build_periodic_coordinates() 36 37ATOMIC_MASSES = np.array([ 38 0.0, 39 1.008, 40 4.002602, 41 6.94, 42 9.0121831, 43 10.81, 44 12.011, 45 14.007, 46 15.999, 47 18.99840316, 48 20.1797, 49 22.98976928, 50 24.305, 51 26.9815385, 52 28.085, 53 30.973762, 54 32.06, 55 35.45, 56 39.948, 57 39.0983, 58 40.078, 59 44.955908, 60 47.867, 61 50.9415, 62 51.9961, 63 54.938044, 64 55.845, 65 58.933194, 66 58.6934, 67 63.546, 68 65.38, 69 69.723, 70 72.63, 71 74.921595, 72 78.971, 73 79.904, 74 83.798, 75 85.4678, 76 87.62, 77 88.90584, 78 91.224, 79 92.90637, 80 95.95, 81 97.90721, 82 101.07, 83 102.9055, 84 106.42, 85 107.8682, 86 112.414, 87 114.818, 88 118.71, 89 121.76, 90 127.6, 91 126.90447, 92 131.293, 93 132.90545196, 94 137.327, 95 138.90547, 96 140.116, 97 140.90766, 98 144.242, 99 144.91276, 100 150.36, 101 151.964, 102 157.25, 103 158.92535, 104 162.5, 105 164.93033, 106 167.259, 107 168.93422, 108 173.054, 109 174.9668, 110 178.49, 111 180.94788, 112 183.84, 113 186.207, 114 190.23, 115 192.217, 116 195.084, 117 196.966569, 118 200.592, 119 204.38, 120 207.2, 121 208.9804, 122 208.98243, 123 209.98715, 124 222.01758, 125 223.01974, 126 226.02541, 127 227.02775, 128 232.0377, 129 231.03588, 130 238.02891, 131 237.04817, 132 244.06421, 133 243.06138, 134 247.07035, 135 247.07031, 136 251.07959, 137 252.083, 138 257.09511, 139 258.09843, 140 259.101, 141 262.11, 142 267.122, 143 268.126, 144 271.134, 145 270.133, 146 269.1338, 147 278.156, 148 281.165, 149 281.166, 150 285.177, 151 286.182, 152 289.19, 153 289.194, 154 293.204, 155 293.208, 156 294.214, 157]) 158 159# covalent radii from the Cambridge Structural Database (https://en.wikipedia.org/wiki/Covalent_radius) 160COV_RADII = np.array( 161 [1.0] 162 + [ 163 0.31, # H 164 0.28, # He 165 1.28, # Li 166 0.96, # Be 167 0.84, # B 168 0.76, # C 169 0.71, # N 170 0.66, # O 171 0.57, # F 172 0.58, # Ne 173 1.66, # Na 174 1.41, # Mg 175 1.21, # Al 176 1.11, # Si 177 1.07, # P 178 1.05, # S 179 1.02, # Cl 180 1.06, # Ar 181 2.03, # K 182 1.76, # Ca 183 1.70, # Sc 184 1.60, # Ti 185 1.53, # V 186 1.39, # Cr 187 1.39, # Mn 188 1.32, # Fe 189 1.26, # Co 190 1.24, # Ni 191 1.32, # Cu 192 1.22, # Zn 193 1.22, # Ga 194 1.20, # Ge 195 1.19, # As 196 1.20, # Se 197 1.20, # Br 198 1.16, # Kr 199 2.20, # Rb 200 1.95, # Sr 201 1.90, # Y 202 1.75, # Zr 203 1.64, # Nb 204 1.54, # Mo 205 1.47, # Tc 206 1.46, # Ru 207 1.42, # Rh 208 1.39, # Pd 209 1.45, # Ag 210 1.44, # Cd 211 1.42, # In 212 1.39, # Sn 213 1.39, # Sb 214 1.38, # Te 215 1.39, # I 216 1.40, # Xe 217 2.44, # Cs 218 2.15, # Ba 219 2.07, # La 220 2.04, # Ce 221 2.04, # Pr 222 2.01, # Nd 223 1.99, # Pm 224 1.98, # Sm 225 1.98, # Eu 226 1.96, # Gd 227 1.94, # Tb 228 1.92, # Dy 229 1.92, # Ho 230 1.89, # Er 231 1.90, # Tm 232 1.87, # Yb 233 1.87, # Lu 234 1.75, # Hf 235 1.70, # Ta 236 1.62, # W 237 1.51, # Re 238 1.44, # Os 239 1.41, # Ir 240 1.36, # Pt 241 1.36, # Au 242 1.32, # Hg 243 1.45, # Tl 244 1.46, # Pb 245 1.48, # Bi 246 1.40, # Po 247 1.50, # At 248 1.50, # Rn 249 2.60, # Fr 250 2.21, # Ra 251 2.15, # Ac 252 2.06, # Th 253 2.00, # Pa 254 1.96, # U 255 1.90, # Np 256 1.87, # Pu 257 1.80, # Am 258 1.69, # Cm 259 1.68, # Bk 260 1.68, # Cf 261 1.65, # Es 262 1.67, # Fm 263 1.73, # Md 264 1.76, # No 265 1.61, # Lr 266 1.57, # Rf 267 1.49, # Db 268 1.43, # Sg 269 1.41, # Bh 270 1.34, # Hs 271 1.29, # Mt 272 1.28, # Ds 273 1.21, # Rg 274 1.22, # Cn 275 1.36, # Nh 276 1.43, # Fl 277 1.62, # Mc 278 1.75, # Lv 279 1.65, # Ts 280 1.57, # Og 281 ] 282 + [1.0] 283 ) 284 285COV_RADII = COV_RADII / au.ANG 286 287 288EL_STRUCT = [[0] * 19] * len(PERIODIC_TABLE) 289#########################1s 2s 2p 3s 3p 4s 3d 4p 5s 4d 5p 6s 4f 5d 6p 7s 5f 6d 7p 290EL_STRUCT[1] = [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # H 291EL_STRUCT[2] = [2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # He 292EL_STRUCT[3] = [2, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Li 293EL_STRUCT[4] = [2, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Be 294EL_STRUCT[5] = [2, 2, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # B 295EL_STRUCT[6] = [2, 2, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # C 296EL_STRUCT[7] = [2, 2, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # N 297EL_STRUCT[8] = [2, 2, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # O 298EL_STRUCT[9] = [2, 2, 5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # F 299EL_STRUCT[10] = [2, 2, 6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Ne 300##########################1s 2s 2p 3s 3p 4s 3d 4p 5s 4d 5p 6s 4f 5d 6p 301EL_STRUCT[11] = [2, 2, 6, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Na 302EL_STRUCT[12] = [2, 2, 6, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Mg 303EL_STRUCT[13] = [2, 2, 6, 2, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Al 304EL_STRUCT[14] = [2, 2, 6, 2, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Si 305EL_STRUCT[15] = [2, 2, 6, 2, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # P 306EL_STRUCT[16] = [2, 2, 6, 2, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # S 307EL_STRUCT[17] = [2, 2, 6, 2, 5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Cl 308EL_STRUCT[18] = [2, 2, 6, 2, 6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Ar 309##########################1s 2s 2p 3s 3p 4s 3d 4p 5s 4d 5p 6s 4f 5d 6p 310EL_STRUCT[19] = [2, 2, 6, 2, 6, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # K 311EL_STRUCT[20] = [2, 2, 6, 2, 6, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Ca 312EL_STRUCT[21] = [2, 2, 6, 2, 6, 2, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Sc 313EL_STRUCT[22] = [2, 2, 6, 2, 6, 2, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Ti 314EL_STRUCT[23] = [2, 2, 6, 2, 6, 2, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # V 315EL_STRUCT[24] = [2, 2, 6, 2, 6, 1, 5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Cr 316EL_STRUCT[25] = [2, 2, 6, 2, 6, 2, 5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Mn 317EL_STRUCT[26] = [2, 2, 6, 2, 6, 2, 6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Fe 318EL_STRUCT[27] = [2, 2, 6, 2, 6, 2, 7, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Co 319EL_STRUCT[28] = [2, 2, 6, 2, 6, 2, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Ni 320EL_STRUCT[29] = [2, 2, 6, 2, 6, 1, 10, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Cu 321EL_STRUCT[30] = [2, 2, 6, 2, 6, 2, 10, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Zn 322###########################1s 2s 2p 3s 3p 4s 3d 4p 5s 4d 5p 6s 4f 5d 6p 323EL_STRUCT[31] = [2, 2, 6, 2, 6, 2, 10, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Ga 324EL_STRUCT[32] = [2, 2, 6, 2, 6, 2, 10, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Ge 325EL_STRUCT[33] = [2, 2, 6, 2, 6, 2, 10, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # As 326EL_STRUCT[34] = [2, 2, 6, 2, 6, 2, 10, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Se 327EL_STRUCT[35] = [2, 2, 6, 2, 6, 2, 10, 5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Br 328EL_STRUCT[36] = [2, 2, 6, 2, 6, 2, 10, 6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Kr 329###########################1s 2s 2p 3s 3p 4s 3d 4p 5s 4d 5p 6s 4f 5d 6p 330EL_STRUCT[37] = [2, 2, 6, 2, 6, 2, 10, 6, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Rb 331EL_STRUCT[38] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Sr 332EL_STRUCT[39] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Y 333EL_STRUCT[40] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Zr 334EL_STRUCT[41] = [2, 2, 6, 2, 6, 2, 10, 6, 1, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Nb 335EL_STRUCT[42] = [2, 2, 6, 2, 6, 2, 10, 6, 1, 5, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Mo 336EL_STRUCT[43] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 5, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Tc 337EL_STRUCT[44] = [2, 2, 6, 2, 6, 2, 10, 6, 1, 7, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Ru 338EL_STRUCT[45] = [2, 2, 6, 2, 6, 2, 10, 6, 1, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Rh 339EL_STRUCT[46] = [2, 2, 6, 2, 6, 2, 10, 6, 0, 10, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Pd 340EL_STRUCT[47] = [2, 2, 6, 2, 6, 2, 10, 6, 1, 10, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Ag 341EL_STRUCT[48] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Cd 342###########################1s 2s 2p 3s 3p 4s 3d 4p 5s 4d 5p 6s 4f 5d 6p 343EL_STRUCT[49] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 1, 0, 0, 0, 0, 0, 0, 0, 0] # In 344EL_STRUCT[50] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 2, 0, 0, 0, 0, 0, 0, 0, 0] # Sn 345EL_STRUCT[51] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 3, 0, 0, 0, 0, 0, 0, 0, 0] # Sb 346EL_STRUCT[52] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 4, 0, 0, 0, 0, 0, 0, 0, 0] # Te 347EL_STRUCT[53] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 5, 0, 0, 0, 0, 0, 0, 0, 0] # I 348EL_STRUCT[54] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 0, 0, 0, 0, 0, 0, 0, 0] # Xe 349###########################1s 2s 2p 3s 3p 4s 3d 4p 5s 4d 5p 6s 4f 5d 6p 350EL_STRUCT[55] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 1, 0, 0, 0, 0, 0, 0, 0] # Cs 351EL_STRUCT[56] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 0, 0, 0, 0, 0, 0, 0] # Ba 352EL_STRUCT[57] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 0, 1, 0, 0, 0, 0, 0] # La 353EL_STRUCT[58] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 1, 1, 0, 0, 0, 0, 0] # Ce 354EL_STRUCT[59] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 3, 0, 0, 0, 0, 0, 0] # Pr 355EL_STRUCT[60] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 4, 0, 0, 0, 0, 0, 0] # Nd 356EL_STRUCT[61] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 5, 0, 0, 0, 0, 0, 0] # Pm 357EL_STRUCT[62] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 6, 0, 0, 0, 0, 0, 0] # Sm 358EL_STRUCT[63] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 7, 0, 0, 0, 0, 0, 0] # Eu 359EL_STRUCT[64] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 7, 1, 0, 0, 0, 0, 0] # Gd 360EL_STRUCT[65] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 9, 0, 0, 0, 0, 0, 0] # Tb 361EL_STRUCT[66] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 10, 0, 0, 0, 0, 0, 0] # Dy 362EL_STRUCT[67] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 11, 0, 0, 0, 0, 0, 0] # Ho 363EL_STRUCT[68] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 12, 0, 0, 0, 0, 0, 0] # Er 364EL_STRUCT[69] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 13, 0, 0, 0, 0, 0, 0] # Tm 365EL_STRUCT[70] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 0, 0, 0, 0, 0, 0] # Yb 366###########################1s 2s 2p 3s 3p 4s 3d 4p 5s 4d 5p 6s 4f 5d 6p 367EL_STRUCT[71] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 1, 0, 0, 0, 0, 0] # Lu 368EL_STRUCT[71] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 2, 0, 0, 0, 0, 0] # Hf 369EL_STRUCT[73] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 3, 0, 0, 0, 0, 0] # Ta 370EL_STRUCT[74] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 4, 0, 0, 0, 0, 0] # W 371EL_STRUCT[75] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 5, 0, 0, 0, 0, 0] # Re 372EL_STRUCT[76] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 6, 0, 0, 0, 0, 0] # Os 373EL_STRUCT[77] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 7, 0, 0, 0, 0, 0] # Ir 374EL_STRUCT[78] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 1, 14, 9, 0, 0, 0, 0, 0] # Pt 375EL_STRUCT[79] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 1, 14, 10, 0, 0, 0, 0, 0] # Au 376EL_STRUCT[80] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 0, 0, 0, 0, 0] # Hg 377###########################1s 2s 2p 3s 3p 4s 3d 4p 5s 4d 5p 6s 4f 5d 6p 378EL_STRUCT[81] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 1, 0, 0, 0, 0] # Tl 379EL_STRUCT[82] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 2, 0, 0, 0, 0] # Pb 380EL_STRUCT[83] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 3, 0, 0, 0, 0] # Bi 381EL_STRUCT[84] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 4, 0, 0, 0, 0] # Po 382EL_STRUCT[85] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 5, 0, 0, 0, 0] # At 383EL_STRUCT[86] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 0, 0, 0, 0] # Rn 384###########################1s 2s 2p 3s 3p 4s 3d 4p 5s 4d 5p 6s 4f 5d 6p 7s 5f 6d 7p 385EL_STRUCT[87] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 1, 0, 0, 0] # Fr 386EL_STRUCT[88] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 0, 0, 0] # Ra 387EL_STRUCT[89] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 0, 1, 0] # Ac 388EL_STRUCT[90] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 0, 2, 0] # Th 389EL_STRUCT[91] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 2, 1, 0] # Pa 390EL_STRUCT[92] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 3, 1, 0] # U 391EL_STRUCT[93] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 4, 1, 0] # Np 392EL_STRUCT[94] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 6, 0, 0] # Pu 393EL_STRUCT[95] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 7, 0, 0] # Am 394EL_STRUCT[96] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 7, 1, 0] # Cm 395EL_STRUCT[97] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 9, 0, 0] # Bk 396EL_STRUCT[98] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 10, 0, 0] # Cf 397EL_STRUCT[99] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 11, 0, 0] # Es 398EL_STRUCT[100] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 12, 0, 0] # Fm 399EL_STRUCT[101] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 13, 0, 0] # Md 400EL_STRUCT[102] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 0, 0] # No 401EL_STRUCT[103] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 0, 1] # Lr 402EL_STRUCT[104] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 2, 0] # Rf 403EL_STRUCT[105] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 3, 0] # Db 404EL_STRUCT[106] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 4, 0] # Sg 405EL_STRUCT[107] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 5, 0] # Bh 406EL_STRUCT[108] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 6, 0] # Hs 407EL_STRUCT[109] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 7, 0] # Mt 408EL_STRUCT[110] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 8, 0] # Ds 409EL_STRUCT[111] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 9, 0] # Rg 410EL_STRUCT[112] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 10, 0] # Cn 411EL_STRUCT[113] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 10, 1] # Nh 412EL_STRUCT[114] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 10, 2] # Fl 413EL_STRUCT[115] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 10, 3] # Mc 414EL_STRUCT[116] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 10, 4] # Lv 415EL_STRUCT[117] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 10, 5] # Ts 416EL_STRUCT[118] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 10, 6] # Og 417EL_STRUCT = np.array(EL_STRUCT, dtype=int) 418 419 420VALENCE_STRUCTURE = [[0.25] * 4] * len(PERIODIC_TABLE) 421######################vs vp vd vf 422VALENCE_STRUCTURE[1] = [1, 0, 0, 0] # H 423VALENCE_STRUCTURE[2] = [2, 0, 0, 0] # He 424VALENCE_STRUCTURE[3] = [1, 0, 0, 0] # Li 425VALENCE_STRUCTURE[4] = [2, 0, 0, 0] # Be 426VALENCE_STRUCTURE[5] = [2, 1, 0, 0] # B 427VALENCE_STRUCTURE[6] = [2, 2, 0, 0] # C 428VALENCE_STRUCTURE[7] = [2, 3, 0, 0] # N 429VALENCE_STRUCTURE[8] = [2, 4, 0, 0] # O 430VALENCE_STRUCTURE[9] = [2, 5, 0, 0] # F 431VALENCE_STRUCTURE[10] = [2, 6, 0, 0] # Ne 432VALENCE_STRUCTURE[11] = [1, 0, 0, 0] # Na 433VALENCE_STRUCTURE[12] = [2, 0, 0, 0] # Mg 434VALENCE_STRUCTURE[13] = [2, 1, 0, 0] # Al 435VALENCE_STRUCTURE[14] = [2, 2, 0, 0] # Si 436VALENCE_STRUCTURE[15] = [2, 3, 0, 0] # P 437VALENCE_STRUCTURE[16] = [2, 4, 0, 0] # S 438VALENCE_STRUCTURE[17] = [2, 5, 0, 0] # Cl 439VALENCE_STRUCTURE[18] = [2, 6, 0, 0] # Ar 440VALENCE_STRUCTURE[19] = [1, 0, 0, 0] # K 441VALENCE_STRUCTURE[20] = [2, 0, 0, 0] # Ca 442VALENCE_STRUCTURE[21] = [2, 0, 1, 0] # Sc 443VALENCE_STRUCTURE[22] = [2, 0, 2, 0] # Ti 444VALENCE_STRUCTURE[23] = [2, 0, 3, 0] # V 445VALENCE_STRUCTURE[24] = [1, 0, 5, 0] # Cr 446VALENCE_STRUCTURE[25] = [2, 0, 5, 0] # Mn 447VALENCE_STRUCTURE[26] = [2, 0, 6, 0] # Fe 448VALENCE_STRUCTURE[27] = [2, 0, 7, 0] # Co 449VALENCE_STRUCTURE[28] = [2, 0, 8, 0] # Ni 450VALENCE_STRUCTURE[29] = [1, 0, 10, 0] # Cu 451VALENCE_STRUCTURE[30] = [2, 0, 10, 0] # Zn 452VALENCE_STRUCTURE[31] = [2, 1, 10, 0] # Ga 453VALENCE_STRUCTURE[32] = [2, 2, 10, 0] # Ge 454VALENCE_STRUCTURE[33] = [2, 3, 10, 0] # As 455VALENCE_STRUCTURE[34] = [2, 4, 10, 0] # Se 456VALENCE_STRUCTURE[35] = [2, 5, 10, 0] # Br 457VALENCE_STRUCTURE[36] = [2, 6, 10, 0] # Kr 458VALENCE_STRUCTURE[37] = [1, 0, 0, 0] # Rb 459VALENCE_STRUCTURE[38] = [2, 0, 0, 0] # Sr 460VALENCE_STRUCTURE[39] = [2, 0, 1, 0] # Y 461VALENCE_STRUCTURE[40] = [2, 0, 2, 0] # Zr 462VALENCE_STRUCTURE[41] = [1, 0, 4, 0] # Nb 463VALENCE_STRUCTURE[42] = [1, 0, 5, 0] # Mo 464VALENCE_STRUCTURE[43] = [2, 0, 5, 0] # Tc 465VALENCE_STRUCTURE[44] = [1, 0, 7, 0] # Ru 466VALENCE_STRUCTURE[45] = [1, 0, 8, 0] # Rh 467VALENCE_STRUCTURE[46] = [0, 0, 10, 0] # Pd 468VALENCE_STRUCTURE[47] = [1, 0, 10, 0] # Ag 469VALENCE_STRUCTURE[48] = [2, 0, 10, 0] # Cd 470VALENCE_STRUCTURE[49] = [2, 1, 10, 0] # In 471VALENCE_STRUCTURE[50] = [2, 2, 10, 0] # Sn 472VALENCE_STRUCTURE[51] = [2, 3, 10, 0] # Sb 473VALENCE_STRUCTURE[52] = [2, 4, 10, 0] # Te 474VALENCE_STRUCTURE[53] = [2, 5, 10, 0] # I 475VALENCE_STRUCTURE[54] = [2, 6, 10, 0] # Xe 476VALENCE_STRUCTURE[55] = [1, 0, 0, 0] # Cs 477VALENCE_STRUCTURE[56] = [2, 0, 0, 0] # Ba 478VALENCE_STRUCTURE[57] = [2, 0, 1, 0] # La 479VALENCE_STRUCTURE[58] = [2, 0, 1, 1] # Ce 480VALENCE_STRUCTURE[59] = [2, 0, 0, 3] # Pr 481VALENCE_STRUCTURE[60] = [2, 0, 0, 4] # Nd 482VALENCE_STRUCTURE[61] = [2, 0, 0, 5] # Pm 483VALENCE_STRUCTURE[62] = [2, 0, 0, 6] # Sm 484VALENCE_STRUCTURE[63] = [2, 0, 0, 7] # Eu 485VALENCE_STRUCTURE[64] = [2, 0, 1, 7] # Gd 486VALENCE_STRUCTURE[65] = [2, 0, 0, 9] # Tb 487VALENCE_STRUCTURE[66] = [2, 0, 0, 10] # Dy 488VALENCE_STRUCTURE[67] = [2, 0, 0, 11] # Ho 489VALENCE_STRUCTURE[68] = [2, 0, 0, 12] # Er 490VALENCE_STRUCTURE[69] = [2, 0, 0, 13] # Tm 491VALENCE_STRUCTURE[70] = [2, 0, 0, 14] # Yb 492VALENCE_STRUCTURE[71] = [2, 0, 1, 14] # Lu 493VALENCE_STRUCTURE[72] = [2, 0, 2, 14] # Hf 494VALENCE_STRUCTURE[73] = [2, 0, 3, 14] # Ta 495VALENCE_STRUCTURE[74] = [2, 0, 4, 14] # W 496VALENCE_STRUCTURE[75] = [2, 0, 5, 14] # Re 497VALENCE_STRUCTURE[76] = [2, 0, 6, 14] # Os 498VALENCE_STRUCTURE[77] = [2, 0, 7, 14] # Ir 499VALENCE_STRUCTURE[78] = [1, 0, 9, 14] # Pt 500VALENCE_STRUCTURE[79] = [1, 0, 10, 14] # Au 501VALENCE_STRUCTURE[80] = [2, 0, 10, 14] # Hg 502VALENCE_STRUCTURE[81] = [2, 1, 10, 14] # Tl 503VALENCE_STRUCTURE[82] = [2, 2, 10, 14] # Pb 504VALENCE_STRUCTURE[83] = [2, 3, 10, 14] # Bi 505VALENCE_STRUCTURE[84] = [2, 4, 10, 14] # Po 506VALENCE_STRUCTURE[85] = [2, 5, 10, 14] # At 507VALENCE_STRUCTURE[86] = [2, 6, 10, 14] # Rn 508######################vs vp vd vf 509VALENCE_STRUCTURE[87] = [1, 0, 0, 0] # Fr 510VALENCE_STRUCTURE[88] = [2, 0, 0, 0] # Ra 511VALENCE_STRUCTURE[89] = [2, 0, 1, 0] # Ac 512VALENCE_STRUCTURE[90] = [2, 0, 2, 0] # Th 513VALENCE_STRUCTURE[91] = [2, 0, 1, 2] # Pa 514VALENCE_STRUCTURE[92] = [2, 0, 1, 3] # U 515VALENCE_STRUCTURE[93] = [2, 0, 1, 4] # Np 516VALENCE_STRUCTURE[94] = [2, 0, 0, 6] # Pu 517VALENCE_STRUCTURE[95] = [2, 0, 0, 7] # Am 518VALENCE_STRUCTURE[96] = [2, 0, 1, 7] # Cm 519VALENCE_STRUCTURE[97] = [2, 0, 0, 9] # Bk 520VALENCE_STRUCTURE[98] = [2, 0, 0, 10] # Cf 521VALENCE_STRUCTURE[99] = [2, 0, 0, 11] # Es 522VALENCE_STRUCTURE[100] = [2, 0, 0, 12] # Fm 523VALENCE_STRUCTURE[101] = [2, 0, 0, 13] # Md 524VALENCE_STRUCTURE[102] = [2, 0, 0, 14] # No 525VALENCE_STRUCTURE[103] = [2, 1, 0, 14] # Lr 526VALENCE_STRUCTURE[104] = [2, 0, 2, 14] # Rf 527VALENCE_STRUCTURE[105] = [2, 0, 3, 14] # Db 528VALENCE_STRUCTURE[106] = [2, 0, 4, 14] # Sg 529VALENCE_STRUCTURE[107] = [2, 0, 5, 14] # Bh 530VALENCE_STRUCTURE[108] = [2, 0, 6, 14] # Hs 531VALENCE_STRUCTURE[109] = [2, 0, 7, 14] # Mt 532VALENCE_STRUCTURE[110] = [2, 0, 8, 14] # Ds 533VALENCE_STRUCTURE[111] = [2, 0, 9, 14] # Rg 534VALENCE_STRUCTURE[112] = [2, 0, 10, 14] # Cn 535VALENCE_STRUCTURE[113] = [2, 1, 10, 14] # Nh 536VALENCE_STRUCTURE[114] = [2, 2, 10, 14] # Fl 537VALENCE_STRUCTURE[115] = [2, 3, 10, 14] # Mc 538VALENCE_STRUCTURE[116] = [2, 4, 10, 14] # Lv 539VALENCE_STRUCTURE[117] = [2, 5, 10, 14] # Ts 540VALENCE_STRUCTURE[118] = [2, 6, 10, 14] # Og 541VALENCE_STRUCTURE = np.array(VALENCE_STRUCTURE, dtype=float) 542 543 544VALENCE_ELECTRONS = VALENCE_STRUCTURE.sum(axis=1) 545 546VALENCE_STRUCTURE_FULL = [[[0] * 9, [0] * 9]] * len(PERIODIC_TABLE) 547########################################### 548VALENCE_STRUCTURE_FULL[1] = [[1] + [0] * 8, [0] * 9] # H 549VALENCE_STRUCTURE_FULL[2] = [[1] + [0] * 8, [1] + [0] * 8] # He 550########################################### 551VALENCE_STRUCTURE_FULL[3] = [[1] + [0] * 8, [0] * 9] # Li 552VALENCE_STRUCTURE_FULL[4] = [[1] + [0] * 8, [1] + [0] * 8] # Be 553########################################### 554VALENCE_STRUCTURE_FULL[5] = [[1] * 2 + [0] * 7, [1] + [0] * 8] # B 555VALENCE_STRUCTURE_FULL[6] = [[1] * 3 + [0] * 6, [1] + [0] * 8] # C 556VALENCE_STRUCTURE_FULL[7] = [[1] * 4 + [0] * 5, [1] + [0] * 8] # N 557VALENCE_STRUCTURE_FULL[8] = [[1] * 4 + [0] * 5, [1] * 2 + [0] * 7] # O 558VALENCE_STRUCTURE_FULL[9] = [[1] * 4 + [0] * 5, [1] * 3 + [0] * 6] # F 559VALENCE_STRUCTURE_FULL[10] = [[1] * 4 + [0] * 5, [1] * 4 + [0] * 5] # Ne 560########################################### 561VALENCE_STRUCTURE_FULL[11] = [[1] + [0] * 8, [0] * 9] # Na 562VALENCE_STRUCTURE_FULL[12] = [[1] + [0] * 8, [1] + [0] * 8] # Mg 563########################################### 564VALENCE_STRUCTURE_FULL[13] = [[1] * 2 + [0] * 7, [1] + [0] * 8] # Al 565VALENCE_STRUCTURE_FULL[14] = [[1] * 3 + [0] * 6, [1] + [0] * 8] # Si 566VALENCE_STRUCTURE_FULL[15] = [[1] * 4 + [0] * 5, [1] + [0] * 8] # P 567VALENCE_STRUCTURE_FULL[16] = [[1] * 4 + [0] * 5, [1] * 2 + [0] * 7] # S 568VALENCE_STRUCTURE_FULL[17] = [[1] * 4 + [0] * 5, [1] * 3 + [0] * 6] # Cl 569VALENCE_STRUCTURE_FULL[18] = [[1] * 4 + [0] * 5, [1] * 4 + [0] * 5] # Ar 570########################################### 571VALENCE_STRUCTURE_FULL[19] = [[1] + [0] * 8, [0] * 9] # K 572VALENCE_STRUCTURE_FULL[20] = [[1] + [0] * 8, [1] + [0] * 8] # Ca 573########################################### 574VALENCE_STRUCTURE_FULL[21] = [ 575 [1] + [0] * 3 + [1] * 1 + [0] * 4, 576 [1] + [0] * 3 + [0] * 5, 577] # Sc 578VALENCE_STRUCTURE_FULL[22] = [ 579 [1] + [0] * 3 + [1] * 2 + [0] * 3, 580 [1] + [0] * 3 + [0] * 5, 581] # Ti 582VALENCE_STRUCTURE_FULL[23] = [ 583 [1] + [0] * 3 + [1] * 3 + [0] * 2, 584 [1] + [0] * 3 + [0] * 5, 585] # V 586VALENCE_STRUCTURE_FULL[24] = [ 587 [1] + [0] * 3 + [1] * 5 + [0] * 0, 588 [0] + [0] * 3 + [0] * 5, 589] # Cr 590VALENCE_STRUCTURE_FULL[25] = [ 591 [1] + [0] * 3 + [1] * 5 + [0] * 0, 592 [1] + [0] * 3 + [0] * 5, 593] # Mn 594VALENCE_STRUCTURE_FULL[26] = [ 595 [1] + [0] * 3 + [1] * 5 + [0] * 0, 596 [1] + [0] * 3 + [1] * 1 + [0] * 4, 597] # Fe 598VALENCE_STRUCTURE_FULL[27] = [ 599 [1] + [0] * 3 + [1] * 5 + [0] * 0, 600 [1] + [0] * 3 + [1] * 2 + [0] * 3, 601] # Co 602VALENCE_STRUCTURE_FULL[28] = [ 603 [1] + [0] * 3 + [1] * 5 + [0] * 0, 604 [1] + [0] * 3 + [1] * 3 + [0] * 2, 605] # Ni 606VALENCE_STRUCTURE_FULL[29] = [ 607 [1] + [0] * 3 + [1] * 5 + [0] * 0, 608 [1] + [0] * 3 + [1] * 4 + [0] * 1, 609] # Cu 610VALENCE_STRUCTURE_FULL[30] = [ 611 [1] + [0] * 3 + [1] * 5 + [0] * 0, 612 [1] + [0] * 3 + [1] * 5 + [0] * 0, 613] # Zn 614########################################### 615VALENCE_STRUCTURE_FULL[31] = [ 616 [1] * 2 + [0] * 2 + [1] * 5, 617 [1] * 1 + [0] * 3 + [1] * 5, 618] # Ga 619VALENCE_STRUCTURE_FULL[32] = [ 620 [1] * 3 + [0] * 1 + [1] * 5, 621 [1] * 1 + [0] * 3 + [1] * 5, 622] # Ge 623VALENCE_STRUCTURE_FULL[33] = [ 624 [1] * 4 + [0] * 0 + [1] * 5, 625 [1] * 1 + [0] * 3 + [1] * 5, 626] # As 627VALENCE_STRUCTURE_FULL[34] = [ 628 [1] * 4 + [0] * 0 + [1] * 5, 629 [1] * 2 + [0] * 2 + [1] * 5, 630] # Se 631VALENCE_STRUCTURE_FULL[35] = [ 632 [1] * 4 + [0] * 0 + [1] * 5, 633 [1] * 3 + [0] * 1 + [1] * 5, 634] # Br 635VALENCE_STRUCTURE_FULL[36] = [ 636 [1] * 4 + [0] * 0 + [1] * 5, 637 [1] * 4 + [0] * 0 + [1] * 5, 638] # Kr 639########################################### 640VALENCE_STRUCTURE_FULL[37] = [[1] + [0] * 8, [0] * 9] # Rb 641VALENCE_STRUCTURE_FULL[38] = [[1] + [0] * 8, [1] + [0] * 8] # Sr 642########################################### 643VALENCE_STRUCTURE_FULL[39] = [ 644 [1] + [0] * 3 + [1] * 1 + [0] * 4, 645 [1] + [0] * 3 + [0] * 5, 646] # Y 647VALENCE_STRUCTURE_FULL[40] = [ 648 [1] + [0] * 3 + [1] * 2 + [0] * 3, 649 [1] + [0] * 3 + [0] * 5, 650] # Zr 651VALENCE_STRUCTURE_FULL[41] = [ 652 [1] + [0] * 3 + [1] * 3 + [0] * 2, 653 [0] + [0] * 3 + [0] * 5, 654] # Nb 655VALENCE_STRUCTURE_FULL[42] = [ 656 [1] + [0] * 3 + [1] * 5 + [0] * 0, 657 [0] + [0] * 3 + [0] * 5, 658] # Mo 659VALENCE_STRUCTURE_FULL[43] = [ 660 [1] + [0] * 3 + [1] * 5 + [0] * 0, 661 [1] + [0] * 3 + [0] * 5, 662] # Tc 663VALENCE_STRUCTURE_FULL[44] = [ 664 [1] + [0] * 3 + [1] * 5 + [0] * 0, 665 [1] + [0] * 3 + [1] * 1 + [0] * 4, 666] # Ru 667VALENCE_STRUCTURE_FULL[45] = [ 668 [1] + [0] * 3 + [1] * 5 + [0] * 0, 669 [1] + [0] * 3 + [1] * 2 + [0] * 3, 670] # Rh 671VALENCE_STRUCTURE_FULL[46] = [ 672 [0] + [0] * 3 + [1] * 5 + [0] * 0, 673 [0] + [0] * 3 + [1] * 5 + [0] * 0, 674] # Pd 675VALENCE_STRUCTURE_FULL[47] = [ 676 [1] + [0] * 3 + [1] * 5 + [0] * 0, 677 [1] + [0] * 3 + [1] * 4 + [0] * 1, 678] # Ag 679VALENCE_STRUCTURE_FULL[48] = [ 680 [1] + [0] * 3 + [1] * 5 + [0] * 0, 681 [1] + [0] * 3 + [1] * 5 + [0] * 0, 682] # Cd 683########################################### 684VALENCE_STRUCTURE_FULL[49] = [ 685 [1] * 2 + [0] * 2 + [1] * 5, 686 [1] * 1 + [0] * 3 + [1] * 5, 687] # In 688VALENCE_STRUCTURE_FULL[50] = [ 689 [1] * 3 + [0] * 1 + [1] * 5, 690 [1] * 1 + [0] * 3 + [1] * 5, 691] # Sn 692VALENCE_STRUCTURE_FULL[51] = [ 693 [1] * 4 + [0] * 0 + [1] * 5, 694 [1] * 1 + [0] * 3 + [1] * 5, 695] # Sb 696VALENCE_STRUCTURE_FULL[52] = [ 697 [1] * 4 + [0] * 0 + [1] * 5, 698 [1] * 2 + [0] * 2 + [1] * 5, 699] # Te 700VALENCE_STRUCTURE_FULL[53] = [ 701 [1] * 4 + [0] * 0 + [1] * 5, 702 [1] * 3 + [0] * 1 + [1] * 5, 703] # I 704VALENCE_STRUCTURE_FULL[54] = [ 705 [1] * 4 + [0] * 0 + [1] * 5, 706 [1] * 4 + [0] * 0 + [1] * 5, 707] # Xe 708########################################### 709 710VALENCE_STRUCTURE_FULL = np.array(VALENCE_STRUCTURE_FULL, dtype=int) 711 712# ATOMIC ELECTRONEGATIVITIES FROM 713# A generally applicable atomic-charge dependent London dispersion correction (SI) 714# (Caldeweyher et al.) 715D3_ELECTRONEGATIVITIES = np.array( 716 [1.0] 717 + [ 718 1.23695041, 719 1.26590957, 720 0.54341808, 721 0.99666991, 722 1.26691604, 723 1.40028282, 724 1.55819364, 725 1.56866440, 726 1.57540015, 727 1.15056627, 728 0.55936220, 729 0.72373742, 730 1.12910844, 731 1.12306840, 732 1.52672442, 733 1.40768172, 734 1.48154584, 735 1.31062963, 736 0.40374140, 737 0.75442607, 738 0.76482096, 739 0.98457281, 740 0.96702598, 741 1.05266584, 742 0.93274875, 743 1.04025281, 744 0.92738624, 745 1.07419210, 746 1.07900668, 747 1.04712861, 748 1.15018618, 749 1.15388455, 750 1.36313743, 751 1.36485106, 752 1.39801837, 753 1.18695346, 754 0.36273870, 755 0.58797255, 756 0.71961946, 757 0.96158233, 758 0.89585296, 759 0.81360499, 760 1.00794665, 761 0.92613682, 762 1.09152285, 763 1.14907070, 764 1.13508911, 765 1.08853785, 766 1.11005982, 767 1.12452195, 768 1.21642129, 769 1.36507125, 770 1.40340000, 771 1.16653482, 772 0.34125098, 773 0.58884173, 774 0.68441115, 775 0.56999999, 776 0.56999999, 777 0.56999999, 778 0.56999999, 779 0.56999999, 780 0.56999999, 781 0.56999999, 782 0.56999999, 783 0.56999999, 784 0.56999999, 785 0.56999999, 786 0.56999999, 787 0.56999999, 788 0.56999999, 789 0.87936784, 790 1.02761808, 791 0.93297476, 792 1.10172128, 793 0.97350071, 794 1.16695666, 795 1.23997927, 796 1.18464453, 797 1.14191734, 798 1.12334192, 799 1.01485321, 800 1.12950808, 801 1.30804834, 802 1.33689961, 803 1.27465977, 804 ] 805 + [1.0] 806) 807 808D3_HARDNESSES = np.array( 809 [1.0e1] 810 + [ 811 -0.35015861, 812 1.04121227, 813 0.09281243, 814 0.09412380, 815 0.26629137, 816 0.19408787, 817 0.05317918, 818 0.03151644, 819 0.32275132, 820 1.30996037, 821 0.24206510, 822 0.04147733, 823 0.11634126, 824 0.13155266, 825 0.15350650, 826 0.15250997, 827 0.17523529, 828 0.28774450, 829 0.42937314, 830 0.01896455, 831 0.07179178, 832 -0.01121381, 833 -0.03093370, 834 0.02716319, 835 -0.01843812, 836 -0.15270393, 837 -0.09192645, 838 -0.13418723, 839 -0.09861139, 840 0.18338109, 841 0.08299615, 842 0.11370033, 843 0.19005278, 844 0.10980677, 845 0.12327841, 846 0.25345554, 847 0.58615231, 848 0.16093861, 849 0.04548530, 850 -0.02478645, 851 0.01909943, 852 0.01402541, 853 -0.03595279, 854 0.01137752, 855 -0.03697213, 856 0.08009416, 857 0.02274892, 858 0.12801822, 859 -0.02078702, 860 0.05284319, 861 0.07581190, 862 0.09663758, 863 0.09547417, 864 0.07803344, 865 0.64913257, 866 0.15348654, 867 0.05054344, 868 0.11000000, 869 0.11000000, 870 0.11000000, 871 0.11000000, 872 0.11000000, 873 0.11000000, 874 0.11000000, 875 0.11000000, 876 0.11000000, 877 0.11000000, 878 0.11000000, 879 0.11000000, 880 0.11000000, 881 0.11000000, 882 -0.02786741, 883 0.01057858, 884 -0.03892226, 885 -0.04574364, 886 -0.03874080, 887 -0.03782372, 888 -0.07046855, 889 0.09546597, 890 0.21953269, 891 0.02522348, 892 0.15263050, 893 0.08042611, 894 0.01878626, 895 0.08715453, 896 0.10500484, 897 ] 898 + [1.0e1] 899) 900 901D3_KAPPA = np.array( 902 [0.0] 903 + [ 904 0.04916110, 905 0.10937243, 906 -0.12349591, 907 -0.02665108, 908 -0.02631658, 909 0.06005196, 910 0.09279548, 911 0.11689703, 912 0.15704746, 913 0.07987901, 914 -0.10002962, 915 -0.07712863, 916 -0.02170561, 917 -0.04964052, 918 0.14250599, 919 0.07126660, 920 0.13682750, 921 0.14877121, 922 -0.10219289, 923 -0.08979338, 924 -0.08273597, 925 -0.01754829, 926 -0.02765460, 927 -0.02558926, 928 -0.08010286, 929 -0.04163215, 930 -0.09369631, 931 -0.03774117, 932 -0.05759708, 933 0.02431998, 934 -0.01056270, 935 -0.02692862, 936 0.07657769, 937 0.06561608, 938 0.08006749, 939 0.14139200, 940 -0.05351029, 941 -0.06701705, 942 -0.07377246, 943 -0.02927768, 944 -0.03867291, 945 -0.06929825, 946 -0.04485293, 947 -0.04800824, 948 -0.01484022, 949 0.07917502, 950 0.06619243, 951 0.02434095, 952 -0.01505548, 953 -0.03030768, 954 0.01418235, 955 0.08953411, 956 0.08967527, 957 0.07277771, 958 -0.02129476, 959 -0.06188828, 960 -0.06568203, 961 -0.11000000, 962 -0.11000000, 963 -0.11000000, 964 -0.11000000, 965 -0.11000000, 966 -0.11000000, 967 -0.11000000, 968 -0.11000000, 969 -0.11000000, 970 -0.11000000, 971 -0.11000000, 972 -0.11000000, 973 -0.11000000, 974 -0.11000000, 975 -0.03585873, 976 -0.03132400, 977 -0.05902379, 978 -0.02827592, 979 -0.07606260, 980 -0.02123839, 981 0.03814822, 982 0.02146834, 983 0.01580538, 984 -0.00894298, 985 -0.05864876, 986 -0.01817842, 987 0.07721851, 988 0.07936083, 989 0.05849285, 990 ] 991 + [0.0] 992) 993 994D3_VDW_RADII = np.array( 995 [1.0] 996 + [ 997 0.55159092, 998 0.66205886, 999 0.90529132, 1000 1.51710827, 1001 2.86070364, 1002 1.88862966, 1003 1.32250290, 1004 1.23166285, 1005 1.77503721, 1006 1.11955204, 1007 1.28263182, 1008 1.22344336, 1009 1.70936266, 1010 1.54075036, 1011 1.38200579, 1012 2.18849322, 1013 1.36779065, 1014 1.27039703, 1015 1.64466502, 1016 1.58859404, 1017 1.65357953, 1018 1.50021521, 1019 1.30104175, 1020 1.46301827, 1021 1.32928147, 1022 1.02766713, 1023 1.02291377, 1024 0.94343886, 1025 1.14881311, 1026 1.47080755, 1027 1.76901636, 1028 1.98724061, 1029 2.41244711, 1030 2.26739524, 1031 2.95378999, 1032 1.20807752, 1033 1.65941046, 1034 1.62733880, 1035 1.61344972, 1036 1.63220728, 1037 1.60899928, 1038 1.43501286, 1039 1.54559205, 1040 1.32663678, 1041 1.37644152, 1042 1.36051851, 1043 1.23395526, 1044 1.65734544, 1045 1.53895240, 1046 1.97542736, 1047 1.97636542, 1048 2.05432381, 1049 3.80138135, 1050 1.43893803, 1051 1.75505957, 1052 1.59815118, 1053 1.76401732, 1054 1.63999999, 1055 1.63999999, 1056 1.63999999, 1057 1.63999999, 1058 1.63999999, 1059 1.63999999, 1060 1.63999999, 1061 1.63999999, 1062 1.63999999, 1063 1.63999999, 1064 1.63999999, 1065 1.63999999, 1066 1.63999999, 1067 1.63999999, 1068 1.47055223, 1069 1.81127084, 1070 1.40189963, 1071 1.54015481, 1072 1.33721475, 1073 1.57165422, 1074 1.04815857, 1075 1.78342098, 1076 2.79106396, 1077 1.78160840, 1078 2.47588882, 1079 2.37670734, 1080 1.76613217, 1081 2.66172302, 1082 2.82773085, 1083 ] 1084 + [1.0] 1085) 1086 1087D3_COV_RADII = np.array( 1088 [1.0] 1089 + [ 1090 0.32, # H 1091 0.46, # He 1092 1.33, # Li 1093 1.02, # Be 1094 0.85, # B 1095 0.75, # C 1096 0.71, # N 1097 0.63, # O 1098 0.64, # F 1099 0.67, # Ne 1100 1.55, # Na 1101 1.39, # Mg 1102 1.26, # Al 1103 1.16, # Si 1104 1.11, # P 1105 1.03, # S 1106 0.99, # Cl 1107 0.96, # Ar 1108 1.96, # K 1109 1.71, # Ca 1110 1.48, # Sc 1111 1.36, # Ti 1112 1.34, # V 1113 1.22, # Cr 1114 1.19, # Mn 1115 1.16, # Fe 1116 1.11, # Co 1117 1.10, # Ni 1118 1.12, # Cu 1119 1.18, # Zn 1120 1.24, # Ga 1121 1.21, # Ge 1122 1.21, # As 1123 1.16, # Se 1124 1.14, # Br 1125 1.17, # Kr 1126 2.10, # Rb 1127 1.85, # Sr 1128 1.63, # Y 1129 1.54, # Zr 1130 1.47, # Nb 1131 1.38, # Mo 1132 1.28, # Tc 1133 1.25, # Ru 1134 1.25, # Rh 1135 1.20, # Pd 1136 1.28, # Ag 1137 1.36, # Cd 1138 1.42, # In 1139 1.40, # Sn 1140 1.40, # Sb 1141 1.36, # Te 1142 1.33, # I 1143 1.31, # Xe 1144 2.32, # Cs 1145 1.96, # Ba 1146 1.80, # La 1147 1.63, # Ce 1148 1.76, # Pr 1149 1.74, # Nd 1150 1.73, # Pm 1151 1.72, # Sm 1152 1.68, # Eu 1153 1.69, # Gd 1154 1.68, # Tb 1155 1.67, # Dy 1156 1.66, # Ho 1157 1.65, # Er 1158 1.64, # Tm 1159 1.70, # Yb 1160 1.62, # Lu 1161 1.52, # Hf 1162 1.46, # Ta 1163 1.37, # W 1164 1.31, # Re 1165 1.29, # Os 1166 1.22, # Ir 1167 1.23, # Pt 1168 1.24, # Au 1169 1.33, # Hg 1170 1.44, # Tl 1171 1.44, # Pb 1172 1.51, # Bi 1173 1.45, # Po 1174 1.47, # At 1175 1.42, # Rn 1176 ] 1177 + [1.0] 1178) 1179D3_COV_RADII = D3_COV_RADII/ au.ANG 1180 1181# free atom vdw radii in bohr from Tkatchenko-Scheffler 1182VDW_RADII_TS = np.array([ 1183 1.0, # Dummy 1184 3.1, # H 1185 2.65, # He 1186 4.16, # Li 1187 4.17, # Be 1188 3.89, # B 1189 3.59, # C 1190 3.34, # N 1191 3.19, # O 1192 3.04, # F 1193 2.91, # Ne 1194 3.73, # Na 1195 4.27, # Mg 1196 4.33, # Al 1197 4.2, # Si 1198 4.01, # P 1199 3.86, # S 1200 3.71, # Cl 1201 3.55, # Ar 1202 3.71, # K 1203 4.65, # Ca 1204 4.59, # Sc 1205 4.51, # Ti 1206 4.44, # V 1207 3.99, # Cr 1208 3.97, # Mn 1209 4.23, # Fe 1210 4.18, # Co 1211 3.82, # Ni 1212 3.76, # Cu 1213 4.02, # Zn 1214 4.19, # Ga 1215 4.2, # Ge 1216 4.11, # As 1217 4.04, # Se 1218 3.93, # Br 1219 3.82, # Kr 1220 3.72, # Rb 1221 4.54, # Sr 1222 4.8151, # Y 1223 4.53, # Zr 1224 4.2365, # Nb 1225 4.099, # Mo 1226 4.076, # Tc 1227 3.9953, # Ru 1228 3.95, # Rh 1229 3.66, # Pd 1230 3.82, # Ag 1231 3.99, # Cd 1232 4.23198, # In 1233 4.303, # Sn 1234 4.276, # Sb 1235 4.22, # Te 1236 4.17, # I 1237 4.08, # Xe 1238 3.78, # Cs 1239 4.77, # Ba 1240 3.14, # La 1241 3.26, # Ce 1242 3.28, # Pr 1243 3.3, # Nd 1244 3.27, # Pm 1245 3.32, # Sm 1246 3.4, # Eu 1247 3.62, # Gd 1248 3.42, # Tb 1249 3.26, # Dy 1250 3.24, # Ho 1251 3.3, # Er 1252 3.26, # Tm 1253 3.22, # Yb 1254 3.2, # Lu 1255 4.21, # Hf 1256 4.15, # Ta 1257 4.08, # W 1258 4.02, # Re 1259 3.84, # Os 1260 4.0, # Ir 1261 3.92, # Pt 1262 3.86, # Au 1263 3.98, # Hg 1264 3.91, # Tl 1265 4.31, # Pb 1266 4.32, # Bi 1267 4.097, # Po 1268 4.07, # At 1269 4.23, # Rn 1270 3.9, # Fr 1271 4.98, # Ra 1272 2.75, # Ac 1273 2.85, # Th 1274 2.71, # Pa 1275 3.0, # U 1276 3.28, # Np 1277 3.45, # Pu 1278 3.51, # Am 1279 3.47, # Cm 1280 3.56, # Bk 1281 3.55, # Cf 1282 3.76, # Es 1283 3.89, # Fm 1284 3.93, # Md 1285 3.78, # No 1286 1.0, # Dummy 1287]) 1288 1289# free atom C6 coefficients in hartree*bohr**6 1290C6_FREE = np.array([ 1291 1.0, # Dummy 1292 6.5, # H 1293 1.46, # He 1294 1387.0, # Li 1295 214.0, # Be 1296 99.5, # B 1297 46.6, # C 1298 24.2, # N 1299 15.6, # O 1300 9.52, # F 1301 6.38, # Ne 1302 1556.0, # Na 1303 627.0, # Mg 1304 528.0, # Al 1305 305.0, # Si 1306 185.0, # P 1307 134.0, # S 1308 94.6, # Cl 1309 64.3, # Ar 1310 3897.0, # K 1311 2221.0, # Ca 1312 1383.0, # Sc 1313 1044.0, # Ti 1314 832.0, # V 1315 602.0, # Cr 1316 552.0, # Mn 1317 482.0, # Fe 1318 408.0, # Co 1319 373.0, # Ni 1320 253.0, # Cu 1321 284.0, # Zn 1322 498.0, # Ga 1323 354.0, # Ge 1324 246.0, # As 1325 210.0, # Se 1326 162.0, # Br 1327 129.6, # Kr 1328 4691.0, # Rb 1329 3170.0, # Sr 1330 1968.58, # Y 1331 1677.91, # Zr 1332 1263.61, # Nb 1333 1028.73, # Mo 1334 1390.87, # Tc 1335 609.754, # Ru 1336 469.0, # Rh 1337 157.5, # Pd 1338 339.0, # Ag 1339 452.0, # Cd 1340 707.046, # In 1341 587.417, # Sn 1342 459.322, # Sb 1343 396.0, # Te 1344 385.0, # I 1345 285.9, # Xe 1346 6582.08, # Cs 1347 5727.0, # Ba 1348 3884.5, # La 1349 3708.33, # Ce 1350 3911.84, # Pr 1351 3908.75, # Nd 1352 3847.68, # Pm 1353 3708.69, # Sm 1354 3511.71, # Eu 1355 2781.53, # Gd 1356 3124.41, # Tb 1357 2984.29, # Dy 1358 2839.95, # Ho 1359 2724.12, # Er 1360 2576.78, # Tm 1361 2387.53, # Yb 1362 2371.8, # Lu 1363 1274.8, # Hf 1364 1019.92, # Ta 1365 847.93, # W 1366 710.2, # Re 1367 596.67, # Os 1368 359.1, # Ir 1369 347.1, # Pt 1370 298.0, # Au 1371 392.0, # Hg 1372 717.44, # Tl 1373 697.0, # Pb 1374 571.0, # Bi 1375 530.92, # Po 1376 457.53, # At 1377 420.6, # 390.63, #Rn 1378 4224.44, # Fr 1379 4851.32, # Ra 1380 3604.41, # Ac 1381 4047.54, # Th 1382 2367.42, # Pa 1383 1877.1, # U 1384 2507.88, # Np 1385 2117.27, # Pu 1386 2110.98, # Am 1387 2403.22, # Cm 1388 1985.82, # Bk 1389 1891.92, # Cf 1390 1851.1, # Es 1391 1787.07, # Fm 1392 1701.0, # Md 1393 1578.18, # No 1394 1.0, # Dummy 1395]) 1396 1397# free atom polarizabilities in bohr**3 1398POLARIZABILITIES = np.ones(len(PERIODIC_TABLE),dtype=float) #[1.0] * len(PERIODIC_TABLE) 1399POLARIZABILITIES[1] = 4.5 1400POLARIZABILITIES[2] = 1.38 1401POLARIZABILITIES[3] = 164 1402POLARIZABILITIES[4] = 37.7010 1403POLARIZABILITIES[5] = 20.5010 1404POLARIZABILITIES[6] = 11.3020 1405POLARIZABILITIES[7] = 7.4020 1406POLARIZABILITIES[8] = 5.3020 1407POLARIZABILITIES[9] = 3.74080 1408POLARIZABILITIES[10] = 2.66 1409POLARIZABILITIES[11] = 163.010 1410POLARIZABILITIES[12] = 71.2040 1411POLARIZABILITIES[13] = 57.8010 1412POLARIZABILITIES[14] = 37.3070 1413POLARIZABILITIES[15] = 25.010 1414POLARIZABILITIES[16] = 19.4010 1415POLARIZABILITIES[17] = 14.6020 1416POLARIZABILITIES[18] = 11.1 1417POLARIZABILITIES[19] = 290.010 1418POLARIZABILITIES[20] = 161.040 1419POLARIZABILITIES[21] = 9710 1420POLARIZABILITIES[22] = 10010 1421POLARIZABILITIES[23] = 8710 1422POLARIZABILITIES[24] = 8312 1423POLARIZABILITIES[25] = 68.090 1424POLARIZABILITIES[26] = 62.040 1425POLARIZABILITIES[27] = 55.040 1426POLARIZABILITIES[28] = 49.030 1427POLARIZABILITIES[29] = 47.010 1428POLARIZABILITIES[30] = 38.7030 1429POLARIZABILITIES[31] = 50.030 1430POLARIZABILITIES[32] = 40.010 1431POLARIZABILITIES[33] = 30.010 1432POLARIZABILITIES[34] = 29.010 1433POLARIZABILITIES[35] = 21.010 1434POLARIZABILITIES[36] = 16.8 1435POLARIZABILITIES[37] = 320.010 1436POLARIZABILITIES[38] = 197.010 1437POLARIZABILITIES[39] = 16212 1438POLARIZABILITIES[40] = 11213 1439POLARIZABILITIES[41] = 98.080 1440POLARIZABILITIES[42] = 87.060 1441POLARIZABILITIES[43] = 7910 1442POLARIZABILITIES[44] = 7210 1443POLARIZABILITIES[45] = 6610 1444POLARIZABILITIES[46] = 26.1010 1445POLARIZABILITIES[47] = 55.080 1446POLARIZABILITIES[48] = 46.020 1447POLARIZABILITIES[49] = 65.040 1448POLARIZABILITIES[50] = 53.060 1449POLARIZABILITIES[51] = 43.020 1450POLARIZABILITIES[52] = 38.040 1451POLARIZABILITIES[53] = 32.9010 1452POLARIZABILITIES[54] = 27.3020 1453POLARIZABILITIES[55] = 401.010 1454POLARIZABILITIES[56] = 27210 1455POLARIZABILITIES[57] = 21520 1456POLARIZABILITIES[58] = 20520 1457POLARIZABILITIES[59] = 21620 1458POLARIZABILITIES[60] = 20820 1459POLARIZABILITIES[61] = 20020 1460POLARIZABILITIES[62] = 19220 1461POLARIZABILITIES[63] = 18420 1462POLARIZABILITIES[64] = 15820 1463POLARIZABILITIES[65] = 17020 1464POLARIZABILITIES[66] = 16515 1465POLARIZABILITIES[67] = 15610 1466POLARIZABILITIES[68] = 15015 1467POLARIZABILITIES[69] = 14415 1468POLARIZABILITIES[70] = 139.060 1469POLARIZABILITIES[71] = 137.070 1470POLARIZABILITIES[72] = 103.060 1471POLARIZABILITIES[73] = 7420 1472POLARIZABILITIES[74] = 6815 1473POLARIZABILITIES[75] = 62.030 1474POLARIZABILITIES[76] = 57.030 1475POLARIZABILITIES[77] = 54.070 1476POLARIZABILITIES[78] = 48.040 1477POLARIZABILITIES[79] = 36.030 1478POLARIZABILITIES[80] = 33.9040 1479POLARIZABILITIES[81] = 50.020 1480POLARIZABILITIES[82] = 47.030 1481POLARIZABILITIES[83] = 48.040 1482POLARIZABILITIES[84] = 44.040 1483POLARIZABILITIES[85] = 42.040 1484POLARIZABILITIES[86] = 35.020 1485POLARIZABILITIES[87] = 318.020 1486POLARIZABILITIES[88] = 246.040 1487POLARIZABILITIES[89] = 20312 1488POLARIZABILITIES[90] = 21754 1489POLARIZABILITIES[91] = 15420 1490POLARIZABILITIES[92] = 12917 1491POLARIZABILITIES[93] = 15120 1492POLARIZABILITIES[94] = 13220 1493POLARIZABILITIES[95] = 13125 1494POLARIZABILITIES[96] = 14425 1495POLARIZABILITIES[97] = 12525 1496POLARIZABILITIES[98] = 12220 1497POLARIZABILITIES[99] = 11820 1498POLARIZABILITIES[100] = 11320 1499POLARIZABILITIES[101] = 10920 1500POLARIZABILITIES[102] = 110.060 1501POLARIZABILITIES[103] = 32020 1502POLARIZABILITIES[104] = 11210 1503POLARIZABILITIES[105] = 42.040 1504POLARIZABILITIES[106] = 40.040 1505POLARIZABILITIES[107] = 38.040 1506POLARIZABILITIES[108] = 36.040 1507POLARIZABILITIES[109] = 34.030 1508POLARIZABILITIES[110] = 32.030 1509POLARIZABILITIES[111] = 32.060 1510POLARIZABILITIES[112] = 28.020 1511POLARIZABILITIES[113] = 29.020 1512POLARIZABILITIES[114] = 31.040 1513POLARIZABILITIES[115] = 7120 1514POLARIZABILITIES[116] = np.nan 1515POLARIZABILITIES[117] = 7615 1516POLARIZABILITIES[118] = 58.060 1517 1518# POLARIZABILITIES = [ 1519# 1.0, #Dummy 1520# 4.5, #H 1521# 1.38, #He 1522# 164.2, #Li 1523# 38.0, #Be 1524# 21.0, #B 1525# 12.0, #C 1526# 7.4, #N 1527# 5.4, #O 1528# 3.8, #F 1529# 2.67, #Ne 1530# 162.7, #Na 1531# 71.0, #Mg 1532# 60.0, #Al 1533# 37.0, #Si 1534# 25.0, #P 1535# 19.6, #S 1536# 15.0, #Cl 1537# 11.1, #Ar 1538# 292.9, #K 1539# 160.0, #Ca 1540# 120.0, #Sc 1541# 98.0, #Ti 1542# 84.0, #V 1543# 78.0, #Cr 1544# 63.0, #Mn 1545# 56.0, #Fe 1546# 50.0, #Co 1547# 48.0, #Ni 1548# 42.0, #Cu 1549# 40.0, #Zn 1550# 60.0, #Ga 1551# 41.0, #Ge 1552# 29.0, #As 1553# 25.0, #Se 1554# 20.0, #Br 1555# 16.8, #Kr 1556# 319.2, #Rb 1557# 199.0, #Sr 1558# 126.737, #Y 1559# 119.97, #Zr 1560# 101.603, #Nb 1561# 88.4225785, #Mo 1562# 80.083, #Tc 1563# 65.895, #Ru 1564# 56.1, #Rh 1565# 23.68, #Pd 1566# 50.6, #Ag 1567# 39.7, #Cd 1568# 70.22, #In 1569# 55.95, #Sn 1570# 43.67197, #Sb 1571# 37.65, #Te 1572# 35.0, #I 1573# 27.3, #Xe 1574# 427.12, #Cs 1575# 275.0, #Ba 1576# 213.7, #La 1577# 204.7, #Ce 1578# 215.8, #Pr 1579# 208.4, #Nd 1580# 200.2, #Pm 1581# 192.1, #Sm 1582# 184.2, #Eu 1583# 158.3, #Gd 1584# 169.5, #Tb 1585# 164.64, #Dy 1586# 156.3, #Ho 1587# 150.2, #Er 1588# 144.3, #Tm 1589# 138.9, #Yb 1590# 137.2, #Lu 1591# 99.52, #Hf 1592# 82.53, #Ta 1593# 71.041, #W 1594# 63.04, #Re 1595# 55.055, #Os 1596# 42.51, #Ir 1597# 39.68, #Pt 1598# 36.5, #Au 1599# 33.9, #Hg 1600# 69.92, #Tl 1601# 61.8, #Pb 1602# 49.02, #Bi 1603# 45.013, #Po 1604# 38.93, #At 1605# 33.54, #Rn 1606# 317.8, #Fr 1607# 246.2, #Ra 1608# 203.3, #Ac 1609# 217.0, #Th 1610# 154.4, #Pa 1611# 127.8, #U 1612# 150.5, #Np 1613# 132.2, #Pu 1614# 131.2, #Am 1615# 143.6, #Cm 1616# 125.3, #Bk 1617# 121.5, #Cf 1618# 117.5, #Es 1619# 113.4, #Fm 1620# 109.4, #Md 1621# 105.4, #No 1622# 1.0, #Dummy 1623# ] 1624 1625# VDW radii in bohr from Charry, Tkatchenko, J. Chem. Theory Comput. 2024, 20, 17, 7469–7478 1626VDW_RADII = np.ones(len(PERIODIC_TABLE),dtype=float) #[1.0] * len(PERIODIC_TABLE) 1627VDW_RADII[1] = 3.164697 1628VDW_RADII[2] = 2.672999 1629VDW_RADII[3] = 5.289595 1630VDW_RADII[4] = 4.287516 1631VDW_RADII[5] = 3.930227 1632VDW_RADII[6] = 3.609691 1633VDW_RADII[7] = 3.39813 1634VDW_RADII[8] = 3.24017 1635VDW_RADII[9] = 3.082294 1636VDW_RADII[10] = 2.935712 1637VDW_RADII[11] = 5.285046 1638VDW_RADII[12] = 4.695238 1639VDW_RADII[13] = 4.557411 1640VDW_RADII[14] = 4.28111 1641VDW_RADII[15] = 4.04323 1642VDW_RADII[16] = 3.899329 1643VDW_RADII[17] = 3.744173 1644VDW_RADII[18] = 3.600377 1645VDW_RADII[19] = 5.738428 1646VDW_RADII[20] = 5.27619 1647VDW_RADII[21] = 4.90772 1648VDW_RADII[22] = 4.92970 1649VDW_RADII[23] = 4.83279 1650VDW_RADII[24] = 4.79999 1651VDW_RADII[25] = 4.66488 1652VDW_RADII[26] = 4.60342 1653VDW_RADII[27] = 4.52547 1654VDW_RADII[28] = 4.45139 1655VDW_RADII[29] = 4.42513 1656VDW_RADII[30] = 4.303648 1657VDW_RADII[31] = 4.46438 1658VDW_RADII[32] = 4.32415 1659VDW_RADII[33] = 4.15020 1660VDW_RADII[34] = 4.13020 1661VDW_RADII[35] = 3.94427 1662VDW_RADII[36] = 3.819973 1663VDW_RADII[37] = 5.819626 1664VDW_RADII[38] = 5.430039 1665VDW_RADII[39] = 5.28056 1666VDW_RADII[40] = 5.00983 1667VDW_RADII[41] = 4.91457 1668VDW_RADII[42] = 4.83248 1669VDW_RADII[43] = 4.76586 1670VDW_RADII[44] = 4.70393 1671VDW_RADII[45] = 4.6410 1672VDW_RADII[46] = 4.068122 1673VDW_RADII[47] = 4.52594 1674VDW_RADII[48] = 4.41127 1675VDW_RADII[49] = 4.63541 1676VDW_RADII[50] = 4.50173 1677VDW_RADII[51] = 4.36929 1678VDW_RADII[52] = 4.29265 1679VDW_RADII[53] = 4.204918 1680VDW_RADII[54] = 4.094343 1681VDW_RADII[55] = 6.010321 1682VDW_RADII[56] = 5.68630 1683VDW_RADII[57] = 5.49873 1684VDW_RADII[58] = 5.46176 1685VDW_RADII[59] = 5.50273 1686VDW_RADII[60] = 5.47275 1687VDW_RADII[61] = 5.44278 1688VDW_RADII[62] = 5.41081 1689VDW_RADII[63] = 5.37783 1690VDW_RADII[64] = 5.26295 1691VDW_RADII[65] = 5.31789 1692VDW_RADII[66] = 5.29469 1693VDW_RADII[67] = 5.25248 1694VDW_RADII[68] = 5.22375 1695VDW_RADII[69] = 5.19277 1696VDW_RADII[70] = 5.16632 1697VDW_RADII[71] = 5.15538 1698VDW_RADII[72] = 4.95041 1699VDW_RADII[73] = 4.7218 1700VDW_RADII[74] = 4.6615 1701VDW_RADII[75] = 4.60332 1702VDW_RADII[76] = 4.54834 1703VDW_RADII[77] = 4.51384 1704VDW_RADII[78] = 4.43853 1705VDW_RADII[79] = 4.25951 1706VDW_RADII[80] = 4.223071 1707VDW_RADII[81] = 4.46426 1708VDW_RADII[82] = 4.42540 1709VDW_RADII[83] = 4.43853 1710VDW_RADII[84] = 4.38357 1711VDW_RADII[85] = 4.35459 1712VDW_RADII[86] = 4.24235 1713VDW_RADII[87] = 5.814452 1714VDW_RADII[88] = 5.60513 1715VDW_RADII[89] = 5.45346 1716VDW_RADII[90] = 5.5120 1717VDW_RADII[91] = 5.24297 1718VDW_RADII[92] = 5.11196 1719VDW_RADII[93] = 5.22899 1720VDW_RADII[94] = 5.1311 1721VDW_RADII[95] = 5.1214 1722VDW_RADII[96] = 5.1913 1723VDW_RADII[97] = 5.0915 1724VDW_RADII[98] = 5.0712 1725VDW_RADII[99] = 5.0512 1726VDW_RADII[100] = 5.0213 1727VDW_RADII[101] = 4.9913 1728VDW_RADII[102] = 4.99639 1729VDW_RADII[103] = 5.82052 1730VDW_RADII[104] = 5.00964 1731VDW_RADII[105] = 4.35459 1732VDW_RADII[106] = 4.32462 1733VDW_RADII[107] = 4.29265 1734VDW_RADII[108] = 4.25968 1735VDW_RADII[109] = 4.22553 1736VDW_RADII[110] = 4.18856 1737VDW_RADII[111] = 4.1911 1738VDW_RADII[112] = 4.10942 1739VDW_RADII[113] = 4.13041 1740VDW_RADII[114] = 4.16977 1741VDW_RADII[115] = 4.6919 1742VDW_RADII[116] = np.nan 1743VDW_RADII[117] = 4.7413 1744VDW_RADII[118] = 4.56067 1745 1746 1747PAULING_ELECTRONEGATIVITY = np.zeros(len(PERIODIC_TABLE),dtype=float) #[0.0] * len(PERIODIC_TABLE) 1748PAULING_ELECTRONEGATIVITY[1] = 2.20 1749PAULING_ELECTRONEGATIVITY[2] = 4.42 # -1. organov 1750PAULING_ELECTRONEGATIVITY[3] = 0.98 1751PAULING_ELECTRONEGATIVITY[4] = 1.57 1752PAULING_ELECTRONEGATIVITY[5] = 2.04 1753PAULING_ELECTRONEGATIVITY[6] = 2.55 1754PAULING_ELECTRONEGATIVITY[7] = 3.04 1755PAULING_ELECTRONEGATIVITY[8] = 3.44 1756PAULING_ELECTRONEGATIVITY[9] = 3.98 1757PAULING_ELECTRONEGATIVITY[10] = 4.44 # -1 organov 1758PAULING_ELECTRONEGATIVITY[11] = 0.93 1759PAULING_ELECTRONEGATIVITY[12] = 1.31 1760PAULING_ELECTRONEGATIVITY[13] = 1.61 1761PAULING_ELECTRONEGATIVITY[14] = 1.90 1762PAULING_ELECTRONEGATIVITY[15] = 2.19 1763PAULING_ELECTRONEGATIVITY[16] = 2.58 1764PAULING_ELECTRONEGATIVITY[17] = 3.16 1765PAULING_ELECTRONEGATIVITY[18] = 3.57 # -1 organov 1766PAULING_ELECTRONEGATIVITY[19] = 0.82 1767PAULING_ELECTRONEGATIVITY[20] = 1.00 1768PAULING_ELECTRONEGATIVITY[21] = 1.36 1769PAULING_ELECTRONEGATIVITY[22] = 1.54 1770PAULING_ELECTRONEGATIVITY[23] = 1.63 1771PAULING_ELECTRONEGATIVITY[24] = 1.66 1772PAULING_ELECTRONEGATIVITY[25] = 1.55 1773PAULING_ELECTRONEGATIVITY[26] = 1.83 1774PAULING_ELECTRONEGATIVITY[27] = 1.88 1775PAULING_ELECTRONEGATIVITY[28] = 1.91 1776PAULING_ELECTRONEGATIVITY[29] = 1.90 1777PAULING_ELECTRONEGATIVITY[30] = 1.65 1778PAULING_ELECTRONEGATIVITY[31] = 1.81 1779PAULING_ELECTRONEGATIVITY[32] = 2.01 1780PAULING_ELECTRONEGATIVITY[33] = 2.18 1781PAULING_ELECTRONEGATIVITY[34] = 2.55 1782PAULING_ELECTRONEGATIVITY[35] = 2.96 1783PAULING_ELECTRONEGATIVITY[36] = 3.37 # -1 organov 1784PAULING_ELECTRONEGATIVITY[37] = 0.82 1785PAULING_ELECTRONEGATIVITY[38] = 0.95 1786PAULING_ELECTRONEGATIVITY[39] = 1.22 1787PAULING_ELECTRONEGATIVITY[40] = 1.33 1788PAULING_ELECTRONEGATIVITY[41] = 1.60 1789PAULING_ELECTRONEGATIVITY[42] = 2.16 1790PAULING_ELECTRONEGATIVITY[43] = 1.90 1791PAULING_ELECTRONEGATIVITY[44] = 2.20 1792PAULING_ELECTRONEGATIVITY[45] = 2.28 1793PAULING_ELECTRONEGATIVITY[46] = 2.20 1794PAULING_ELECTRONEGATIVITY[47] = 1.93 1795PAULING_ELECTRONEGATIVITY[48] = 1.69 1796PAULING_ELECTRONEGATIVITY[49] = 1.78 1797PAULING_ELECTRONEGATIVITY[50] = 1.96 1798PAULING_ELECTRONEGATIVITY[51] = 2.05 1799PAULING_ELECTRONEGATIVITY[52] = 2.10 1800PAULING_ELECTRONEGATIVITY[53] = 2.66 1801PAULING_ELECTRONEGATIVITY[54] = 3.12 # -1 organov 1802 1803SJS_COORDINATES = [[0] * 4] * len(PERIODIC_TABLE) 1804SJS_COORDINATES[1] = [0, 1, 1, 0] 1805SJS_COORDINATES[2] = [0, 1, -1, 0] 1806SJS_COORDINATES[3] = [0, 2, 1, 0] 1807SJS_COORDINATES[4] = [0, 2, -1, 0] 1808SJS_COORDINATES[5] = [1, 3, 1, -1] 1809SJS_COORDINATES[6] = [1, 3, 2, 0] 1810SJS_COORDINATES[7] = [1, 3, 1, 1] 1811SJS_COORDINATES[8] = [1, 3, -1, -1] 1812SJS_COORDINATES[9] = [1, 3, -2, 0] 1813SJS_COORDINATES[10] = [1, 3, -1, 1] 1814SJS_COORDINATES[11] = [0, 3, 1, 0] 1815SJS_COORDINATES[12] = [0, 3, -1, 0] 1816SJS_COORDINATES[13] = [1, 4, 1, -1] 1817SJS_COORDINATES[14] = [1, 4, 2, 0] 1818SJS_COORDINATES[15] = [1, 4, 1, 1] 1819SJS_COORDINATES[16] = [1, 4, -1, -1] 1820SJS_COORDINATES[17] = [1, 4, -2, 0] 1821SJS_COORDINATES[18] = [1, 4, -1, 1] 1822SJS_COORDINATES[19] = [0, 4, 1, 0] 1823SJS_COORDINATES[20] = [0, 4, -1, 0] 1824SJS_COORDINATES[21] = [2, 5, 1, -2] 1825SJS_COORDINATES[22] = [2, 5, 2, -1] 1826SJS_COORDINATES[23] = [2, 5, 3, 0] 1827SJS_COORDINATES[24] = [2, 5, 2, 1] 1828SJS_COORDINATES[25] = [2, 5, 1, 2] 1829SJS_COORDINATES[26] = [2, 5, -1, -2] 1830SJS_COORDINATES[27] = [2, 5, -2, -1] 1831SJS_COORDINATES[28] = [2, 5, -3, 0] 1832SJS_COORDINATES[29] = [2, 5, -2, 1] 1833SJS_COORDINATES[30] = [2, 5, -1, 2] 1834SJS_COORDINATES[31] = [1, 5, 1, -1] 1835SJS_COORDINATES[32] = [1, 5, 2, 0] 1836SJS_COORDINATES[33] = [1, 5, 1, 1] 1837SJS_COORDINATES[34] = [1, 5, -1, -1] 1838SJS_COORDINATES[35] = [1, 5, -2, 0] 1839SJS_COORDINATES[36] = [1, 5, -1, 1] 1840SJS_COORDINATES[37] = [0, 5, 1, 0] 1841SJS_COORDINATES[38] = [0, 5, -1, 0] 1842SJS_COORDINATES[39] = [2, 6, 1, -2] 1843SJS_COORDINATES[40] = [2, 6, 2, -1] 1844SJS_COORDINATES[41] = [2, 6, 3, 0] 1845SJS_COORDINATES[42] = [2, 6, 2, 1] 1846SJS_COORDINATES[43] = [2, 6, 1, 2] 1847SJS_COORDINATES[44] = [2, 6, -1, -2] 1848SJS_COORDINATES[45] = [2, 6, -2, -1] 1849SJS_COORDINATES[46] = [2, 6, -3, 0] 1850SJS_COORDINATES[47] = [2, 6, -2, 1] 1851SJS_COORDINATES[48] = [2, 6, -1, 2] 1852SJS_COORDINATES[49] = [1, 6, 1, -1] 1853SJS_COORDINATES[50] = [1, 6, 2, 0] 1854SJS_COORDINATES[51] = [1, 6, 1, 1] 1855SJS_COORDINATES[52] = [1, 6, -1, -1] 1856SJS_COORDINATES[53] = [1, 6, -2, 0] 1857SJS_COORDINATES[54] = [1, 6, -1, 1] 1858SJS_COORDINATES[55] = [0, 6, 1, 0] 1859SJS_COORDINATES[56] = [0, 6, -1, 0] 1860SJS_COORDINATES[57] = [2, 7, 1, -2] 1861SJS_COORDINATES[58] = [3, 7, 1, -3] 1862SJS_COORDINATES[59] = [3, 7, 2, -2] 1863SJS_COORDINATES[60] = [3, 7, 3, -1] 1864SJS_COORDINATES[61] = [3, 7, 4, 0] 1865SJS_COORDINATES[62] = [3, 7, 3, 1] 1866SJS_COORDINATES[63] = [3, 7, 2, 2] 1867SJS_COORDINATES[64] = [3, 7, 1, 3] 1868SJS_COORDINATES[65] = [3, 7, -1, -3] 1869SJS_COORDINATES[66] = [3, 7, -2, -2] 1870SJS_COORDINATES[67] = [3, 7, -3, -1] 1871SJS_COORDINATES[68] = [3, 7, -4, 0] 1872SJS_COORDINATES[69] = [3, 7, -3, 1] 1873SJS_COORDINATES[70] = [3, 7, -2, 2] 1874SJS_COORDINATES[71] = [3, 7, -1, 3] 1875SJS_COORDINATES[72] = [2, 7, 2, -1] 1876SJS_COORDINATES[73] = [2, 7, 3, 0] 1877SJS_COORDINATES[74] = [2, 7, 2, 1] 1878SJS_COORDINATES[75] = [2, 7, 1, 2] 1879SJS_COORDINATES[76] = [2, 7, -1, -2] 1880SJS_COORDINATES[77] = [2, 7, -2, -1] 1881SJS_COORDINATES[78] = [2, 7, -3, 0] 1882SJS_COORDINATES[79] = [2, 7, -2, 1] 1883SJS_COORDINATES[80] = [2, 7, -1, 2] 1884SJS_COORDINATES[81] = [1, 7, 1, -1] 1885SJS_COORDINATES[82] = [1, 7, 2, 0] 1886SJS_COORDINATES[83] = [1, 7, 1, 1] 1887SJS_COORDINATES[84] = [1, 7, -1, -1] 1888SJS_COORDINATES[85] = [1, 7, -2, 0] 1889SJS_COORDINATES[86] = [1, 7, -1, 1] 1890SJS_COORDINATES[87] = [0, 7, 1, 0] 1891SJS_COORDINATES[88] = [0, 7, -1, 0] 1892SJS_COORDINATES[89] = [2, 8, 1, -2] 1893SJS_COORDINATES[90] = [3, 8, 1, -3] 1894SJS_COORDINATES[91] = [3, 8, 2, -2] 1895SJS_COORDINATES[92] = [3, 8, 3, -1] 1896SJS_COORDINATES[93] = [3, 8, 4, 0] 1897SJS_COORDINATES[94] = [3, 8, 3, 1] 1898SJS_COORDINATES[95] = [3, 8, 2, 2] 1899SJS_COORDINATES[96] = [3, 8, 1, 3] 1900SJS_COORDINATES[97] = [3, 8, -1, -3] 1901SJS_COORDINATES[98] = [3, 8, -2, -2] 1902SJS_COORDINATES[99] = [3, 8, -3, -1] 1903SJS_COORDINATES[100] = [3, 8, -4, 0] 1904SJS_COORDINATES[101] = [3, 8, -3, 1] 1905SJS_COORDINATES[102] = [3, 8, -2, 2] 1906SJS_COORDINATES[103] = [3, 8, -1, 3] 1907SJS_COORDINATES[104] = [2, 8, 2, -1] 1908SJS_COORDINATES[105] = [2, 8, 3, 0] 1909SJS_COORDINATES[106] = [2, 8, 2, 1] 1910SJS_COORDINATES[107] = [2, 8, 1, 2] 1911SJS_COORDINATES[108] = [2, 8, -1, -2] 1912SJS_COORDINATES[109] = [2, 8, -2, -1] 1913SJS_COORDINATES[110] = [2, 8, -3, 0] 1914SJS_COORDINATES[111] = [2, 8, -2, 1] 1915SJS_COORDINATES[112] = [2, 8, -1, 2] 1916SJS_COORDINATES[113] = [1, 8, 1, -1] 1917SJS_COORDINATES[114] = [1, 8, 2, 0] 1918SJS_COORDINATES[115] = [1, 8, 1, 1] 1919SJS_COORDINATES[116] = [1, 8, -1, -1] 1920SJS_COORDINATES[117] = [1, 8, -2, 0] 1921SJS_COORDINATES[118] = [1, 8, -1, 1] 1922SJS_COORDINATES = np.array(SJS_COORDINATES,dtype=int) 1923 1924ATOMIC_IONIZATION_ENERGY = 1.e-5*np.ones(len(PERIODIC_TABLE),dtype=float) #[1.e-5] * len(PERIODIC_TABLE) 1925ATOMIC_IONIZATION_ENERGY[1] = 1312.0 1926ATOMIC_IONIZATION_ENERGY[2] = 2372.3 1927ATOMIC_IONIZATION_ENERGY[3] = 520.2 1928ATOMIC_IONIZATION_ENERGY[4] = 899.5 1929ATOMIC_IONIZATION_ENERGY[5] = 800.6 1930ATOMIC_IONIZATION_ENERGY[6] = 1086.5 1931ATOMIC_IONIZATION_ENERGY[7] = 1402.3 1932ATOMIC_IONIZATION_ENERGY[8] = 1313.9 1933ATOMIC_IONIZATION_ENERGY[9] = 1681.0 1934ATOMIC_IONIZATION_ENERGY[10] = 2080.7 1935ATOMIC_IONIZATION_ENERGY[11] = 495.8 1936ATOMIC_IONIZATION_ENERGY[12] = 737.7 1937ATOMIC_IONIZATION_ENERGY[13] = 577.5 1938ATOMIC_IONIZATION_ENERGY[14] = 786.5 1939ATOMIC_IONIZATION_ENERGY[15] = 1011.8 1940ATOMIC_IONIZATION_ENERGY[16] = 999.6 1941ATOMIC_IONIZATION_ENERGY[17] = 1251.2 1942ATOMIC_IONIZATION_ENERGY[18] = 1520.6 1943ATOMIC_IONIZATION_ENERGY[19] = 418.8 1944ATOMIC_IONIZATION_ENERGY[20] = 589.8 1945ATOMIC_IONIZATION_ENERGY[21] = 633.1 1946ATOMIC_IONIZATION_ENERGY[22] = 658.8 1947ATOMIC_IONIZATION_ENERGY[23] = 650.9 1948ATOMIC_IONIZATION_ENERGY[24] = 652.9 1949ATOMIC_IONIZATION_ENERGY[25] = 717.3 1950ATOMIC_IONIZATION_ENERGY[26] = 762.5 1951ATOMIC_IONIZATION_ENERGY[27] = 760.4 1952ATOMIC_IONIZATION_ENERGY[28] = 737.1 1953ATOMIC_IONIZATION_ENERGY[29] = 745.5 1954ATOMIC_IONIZATION_ENERGY[30] = 906.4 1955ATOMIC_IONIZATION_ENERGY[31] = 578.8 1956ATOMIC_IONIZATION_ENERGY[32] = 762.0 1957ATOMIC_IONIZATION_ENERGY[33] = 947.0 1958ATOMIC_IONIZATION_ENERGY[34] = 941.0 1959ATOMIC_IONIZATION_ENERGY[35] = 1139.9 1960ATOMIC_IONIZATION_ENERGY[36] = 1350.8 1961ATOMIC_IONIZATION_ENERGY[37] = 403.0 1962ATOMIC_IONIZATION_ENERGY[38] = 549.5 1963ATOMIC_IONIZATION_ENERGY[39] = 600.0 1964ATOMIC_IONIZATION_ENERGY[40] = 640.1 1965ATOMIC_IONIZATION_ENERGY[41] = 652.1 1966ATOMIC_IONIZATION_ENERGY[42] = 684.3 1967ATOMIC_IONIZATION_ENERGY[43] = 686.9 1968ATOMIC_IONIZATION_ENERGY[44] = 710.2 1969ATOMIC_IONIZATION_ENERGY[45] = 719.7 1970ATOMIC_IONIZATION_ENERGY[46] = 804.4 1971ATOMIC_IONIZATION_ENERGY[47] = 731.0 1972ATOMIC_IONIZATION_ENERGY[48] = 867.8 1973ATOMIC_IONIZATION_ENERGY[49] = 558.3 1974ATOMIC_IONIZATION_ENERGY[50] = 708.6 1975ATOMIC_IONIZATION_ENERGY[51] = 834.0 1976ATOMIC_IONIZATION_ENERGY[52] = 869.3 1977ATOMIC_IONIZATION_ENERGY[53] = 1008.4 1978ATOMIC_IONIZATION_ENERGY[54] = 1170.4 1979ATOMIC_IONIZATION_ENERGY[55] = 375.7 1980ATOMIC_IONIZATION_ENERGY[56] = 502.9 1981ATOMIC_IONIZATION_ENERGY[57] = 538.1 1982ATOMIC_IONIZATION_ENERGY[58] = 534.6 1983ATOMIC_IONIZATION_ENERGY[59] = 527.0 1984ATOMIC_IONIZATION_ENERGY[60] = 533.1 1985ATOMIC_IONIZATION_ENERGY[61] = 540.0 1986ATOMIC_IONIZATION_ENERGY[62] = 545.1 1987ATOMIC_IONIZATION_ENERGY[63] = 547.1 1988ATOMIC_IONIZATION_ENERGY[64] = 593.4 1989ATOMIC_IONIZATION_ENERGY[65] = 565.8 1990ATOMIC_IONIZATION_ENERGY[66] = 573.0 1991ATOMIC_IONIZATION_ENERGY[67] = 581.0 1992ATOMIC_IONIZATION_ENERGY[68] = 589.3 1993ATOMIC_IONIZATION_ENERGY[69] = 596.7 1994ATOMIC_IONIZATION_ENERGY[70] = 603.4 1995ATOMIC_IONIZATION_ENERGY[71] = 523.5 1996ATOMIC_IONIZATION_ENERGY[72] = 658.5 1997ATOMIC_IONIZATION_ENERGY[73] = 761.0 1998ATOMIC_IONIZATION_ENERGY[74] = 770.0 1999ATOMIC_IONIZATION_ENERGY[75] = 760.0 2000ATOMIC_IONIZATION_ENERGY[76] = 840.0 2001ATOMIC_IONIZATION_ENERGY[77] = 880.0 2002ATOMIC_IONIZATION_ENERGY[78] = 870.0 2003ATOMIC_IONIZATION_ENERGY[79] = 890.1 2004ATOMIC_IONIZATION_ENERGY[80] = 1007.1 2005ATOMIC_IONIZATION_ENERGY[81] = 589.4 2006ATOMIC_IONIZATION_ENERGY[82] = 715.6 2007ATOMIC_IONIZATION_ENERGY[83] = 703.0 2008ATOMIC_IONIZATION_ENERGY[84] = 812.1 2009ATOMIC_IONIZATION_ENERGY[85] = 899.0 2010ATOMIC_IONIZATION_ENERGY[86] = 1037.0 2011ATOMIC_IONIZATION_ENERGY[87] = 380.0 2012ATOMIC_IONIZATION_ENERGY[88] = 509.3 2013ATOMIC_IONIZATION_ENERGY[89] = 499.0 2014ATOMIC_IONIZATION_ENERGY[90] = 587.0 2015ATOMIC_IONIZATION_ENERGY[91] = 568.0 2016ATOMIC_IONIZATION_ENERGY[92] = 597.6 2017ATOMIC_IONIZATION_ENERGY[93] = 604.5 2018ATOMIC_IONIZATION_ENERGY[94] = 584.7 2019ATOMIC_IONIZATION_ENERGY[95] = 578.0 2020ATOMIC_IONIZATION_ENERGY[96] = 581.0 2021ATOMIC_IONIZATION_ENERGY[97] = 601.0 2022ATOMIC_IONIZATION_ENERGY[98] = 608.0 2023ATOMIC_IONIZATION_ENERGY[99] = 619.0 2024ATOMIC_IONIZATION_ENERGY[100] = 627.0 2025ATOMIC_IONIZATION_ENERGY[101] = 635.0 2026ATOMIC_IONIZATION_ENERGY[102] = 642.0 2027ATOMIC_IONIZATION_ENERGY[103] = 470.0 2028ATOMIC_IONIZATION_ENERGY[104] = 580.0 2029 2030ATOMIC_IONIZATION_ENERGY = ATOMIC_IONIZATION_ENERGY / au.KJPERMOL 2031 2032 2033ATOMIC_ELECTRON_AFFINITY = 1.e-5*np.ones(len(PERIODIC_TABLE),dtype=float) #[1.e-5] * len(PERIODIC_TABLE) 2034ATOMIC_ELECTRON_AFFINITY[1] = 72.769 2035ATOMIC_ELECTRON_AFFINITY[2] = -48 2036ATOMIC_ELECTRON_AFFINITY[3] = 59.632 2037ATOMIC_ELECTRON_AFFINITY[4] = -48 2038ATOMIC_ELECTRON_AFFINITY[5] = 26.989 2039ATOMIC_ELECTRON_AFFINITY[6] = 121.776 2040ATOMIC_ELECTRON_AFFINITY[7] = -6.8 2041ATOMIC_ELECTRON_AFFINITY[8] = 140.975 2042ATOMIC_ELECTRON_AFFINITY[9] = 328.164 2043ATOMIC_ELECTRON_AFFINITY[10] = -116 2044ATOMIC_ELECTRON_AFFINITY[11] = 52.867 2045ATOMIC_ELECTRON_AFFINITY[12] = -40 2046ATOMIC_ELECTRON_AFFINITY[13] = 41.762 2047ATOMIC_ELECTRON_AFFINITY[14] = 134.068 2048ATOMIC_ELECTRON_AFFINITY[15] = 72.037 2049ATOMIC_ELECTRON_AFFINITY[16] = 200.410 2050ATOMIC_ELECTRON_AFFINITY[17] = 348.575 2051ATOMIC_ELECTRON_AFFINITY[18] = -96 2052ATOMIC_ELECTRON_AFFINITY[19] = 48.383 2053ATOMIC_ELECTRON_AFFINITY[20] = 2.37 2054ATOMIC_ELECTRON_AFFINITY[21] = 17.307 2055ATOMIC_ELECTRON_AFFINITY[22] = 7.289 2056ATOMIC_ELECTRON_AFFINITY[23] = 50.911 2057ATOMIC_ELECTRON_AFFINITY[24] = 65.217 2058ATOMIC_ELECTRON_AFFINITY[25] = -50 2059ATOMIC_ELECTRON_AFFINITY[26] = 14.785 2060ATOMIC_ELECTRON_AFFINITY[27] = 63.897 2061ATOMIC_ELECTRON_AFFINITY[28] = 111.65 2062ATOMIC_ELECTRON_AFFINITY[29] = 119.235 2063ATOMIC_ELECTRON_AFFINITY[30] = -58 2064ATOMIC_ELECTRON_AFFINITY[31] = 29.058 2065ATOMIC_ELECTRON_AFFINITY[32] = 118.935 2066ATOMIC_ELECTRON_AFFINITY[33] = 77.65 2067ATOMIC_ELECTRON_AFFINITY[34] = 194.958 2068ATOMIC_ELECTRON_AFFINITY[35] = 324.536 2069ATOMIC_ELECTRON_AFFINITY[36] = -96 2070ATOMIC_ELECTRON_AFFINITY[37] = 46.884 2071ATOMIC_ELECTRON_AFFINITY[38] = 5.023 2072ATOMIC_ELECTRON_AFFINITY[39] = 30.035 2073ATOMIC_ELECTRON_AFFINITY[40] = 41.806 2074ATOMIC_ELECTRON_AFFINITY[41] = 88.516 2075ATOMIC_ELECTRON_AFFINITY[42] = 72.097 2076ATOMIC_ELECTRON_AFFINITY[43] = 53 2077ATOMIC_ELECTRON_AFFINITY[44] = 100.950 2078ATOMIC_ELECTRON_AFFINITY[45] = 110.27 2079ATOMIC_ELECTRON_AFFINITY[46] = 54.24 2080ATOMIC_ELECTRON_AFFINITY[47] = 125.862 2081ATOMIC_ELECTRON_AFFINITY[48] = -68 2082ATOMIC_ELECTRON_AFFINITY[49] = 37.043 2083ATOMIC_ELECTRON_AFFINITY[50] = 107.298 2084ATOMIC_ELECTRON_AFFINITY[51] = 101.059 2085ATOMIC_ELECTRON_AFFINITY[52] = 190.161 2086ATOMIC_ELECTRON_AFFINITY[53] = 295.153 2087ATOMIC_ELECTRON_AFFINITY[54] = -77 2088ATOMIC_ELECTRON_AFFINITY[55] = 45.5023 2089ATOMIC_ELECTRON_AFFINITY[56] = 13.954 2090ATOMIC_ELECTRON_AFFINITY[57] = 53.795 2091ATOMIC_ELECTRON_AFFINITY[58] = 57.906 2092ATOMIC_ELECTRON_AFFINITY[59] = 10.539 2093ATOMIC_ELECTRON_AFFINITY[60] = 9.406 2094ATOMIC_ELECTRON_AFFINITY[61] = 12.45 2095ATOMIC_ELECTRON_AFFINITY[62] = 15.63 2096ATOMIC_ELECTRON_AFFINITY[63] = 11.2 2097ATOMIC_ELECTRON_AFFINITY[64] = 20.5 2098ATOMIC_ELECTRON_AFFINITY[65] = 12.67 2099ATOMIC_ELECTRON_AFFINITY[66] = 1.45 2100ATOMIC_ELECTRON_AFFINITY[67] = 32.61 2101ATOMIC_ELECTRON_AFFINITY[68] = 30.10 2102ATOMIC_ELECTRON_AFFINITY[69] = 99.0 2103ATOMIC_ELECTRON_AFFINITY[70] = -1.93 2104ATOMIC_ELECTRON_AFFINITY[71] = 23.04 2105ATOMIC_ELECTRON_AFFINITY[72] = 17.18 2106ATOMIC_ELECTRON_AFFINITY[73] = 31.730 2107ATOMIC_ELECTRON_AFFINITY[74] = 78.76 2108ATOMIC_ELECTRON_AFFINITY[75] = 5.827 2109ATOMIC_ELECTRON_AFFINITY[76] = 103.978 2110ATOMIC_ELECTRON_AFFINITY[77] = 150.908 2111ATOMIC_ELECTRON_AFFINITY[78] = 205.041 2112ATOMIC_ELECTRON_AFFINITY[79] = 222.747 2113ATOMIC_ELECTRON_AFFINITY[80] = -48.0 2114ATOMIC_ELECTRON_AFFINITY[81] = 30.880 2115ATOMIC_ELECTRON_AFFINITY[82] = 34.418 2116ATOMIC_ELECTRON_AFFINITY[83] = 90.92 2117ATOMIC_ELECTRON_AFFINITY[84] = 136.1 2118ATOMIC_ELECTRON_AFFINITY[85] = 233.087 2119ATOMIC_ELECTRON_AFFINITY[86] = -68 2120ATOMIC_ELECTRON_AFFINITY[87] = 46.89 2121ATOMIC_ELECTRON_AFFINITY[88] = 9.6485 2122ATOMIC_ELECTRON_AFFINITY[89] = 33.77 2123ATOMIC_ELECTRON_AFFINITY[90] = 58.633 2124ATOMIC_ELECTRON_AFFINITY[91] = 53.03 2125ATOMIC_ELECTRON_AFFINITY[92] = 30.39 2126ATOMIC_ELECTRON_AFFINITY[93] = 45.85 2127ATOMIC_ELECTRON_AFFINITY[94] = -48.33 2128ATOMIC_ELECTRON_AFFINITY[95] = 9.93 2129ATOMIC_ELECTRON_AFFINITY[96] = 27.17 2130ATOMIC_ELECTRON_AFFINITY[97] = -165.24 2131ATOMIC_ELECTRON_AFFINITY[98] = -97.31 2132ATOMIC_ELECTRON_AFFINITY[99] = -28.6 2133ATOMIC_ELECTRON_AFFINITY[100] = 33.96 2134ATOMIC_ELECTRON_AFFINITY[101] = 93.91 2135ATOMIC_ELECTRON_AFFINITY[102] = -223.22 2136ATOMIC_ELECTRON_AFFINITY[103] = -30.04 2137# ATOMIC_ELECTRON_AFFINITY[104] = 0.0 2138# ATOMIC_ELECTRON_AFFINITY[105] = 0.0 2139# ATOMIC_ELECTRON_AFFINITY[106] = 0.0 2140# ATOMIC_ELECTRON_AFFINITY[107] = 0.0 2141# ATOMIC_ELECTRON_AFFINITY[108] = 0.0 2142# ATOMIC_ELECTRON_AFFINITY[109] = 0.0 2143# ATOMIC_ELECTRON_AFFINITY[110] = 0.0 2144# ATOMIC_ELECTRON_AFFINITY[111] = 151.0 2145# ATOMIC_ELECTRON_AFFINITY[112] = 0.0 2146# ATOMIC_ELECTRON_AFFINITY[113] = 66.6 2147# ATOMIC_ELECTRON_AFFINITY[114] = 0.0 2148# ATOMIC_ELECTRON_AFFINITY[115] = 35.3 2149# ATOMIC_ELECTRON_AFFINITY[116] = 74.9 2150# ATOMIC_ELECTRON_AFFINITY[117] = 165.9 2151# ATOMIC_ELECTRON_AFFINITY[118] = 7.72 2152 2153ATOMIC_ELECTRON_AFFINITY = ATOMIC_ELECTRON_AFFINITY / au.KJPERMOL 2154 2155MULLIKEN_HARDNESS = 0.5*(ATOMIC_IONIZATION_ENERGY - ATOMIC_ELECTRON_AFFINITY) #[0.5*(ei - ea) for ei, ea in zip(ATOMIC_IONIZATION_ENERGY, ATOMIC_ELECTRON_AFFINITY)] 2156MULLIKEN_ELCTRONEGATIVITY = 0.5*(ATOMIC_IONIZATION_ENERGY + ATOMIC_ELECTRON_AFFINITY) #[0.5*(ei + ea) for ei, ea in zip(ATOMIC_IONIZATION_ENERGY, ATOMIC_ELECTRON_AFFINITY)] 2157 2158# Ground state multiplicities (2S+1) of the elements 2159# https://en.wikipedia.org/wiki/Term_symbol 2160MULTIPLICITIES = np.array([ 2161 1, # Dummy 2162 2, # H 2163 1, # He 2164 2, # Li 2165 1, # Be 2166 2, # B 2167 3, # C 2168 4, # N 2169 3, # O 2170 2, # F 2171 1, # Ne 2172 2, # Na 2173 1, # Mg 2174 2, # Al 2175 3, # Si 2176 4, # P 2177 3, # S 2178 2, # Cl 2179 1, # Ar 2180 2, # K 2181 1, # Ca 2182 2, # Sc 2183 3, # Ti 2184 4, # V 2185 7, # Cr 2186 6, # Mn 2187 5, # Fe 2188 4, # Co 2189 3, # Ni 2190 2, # Cu 2191 1, # Zn 2192 2, # Ga 2193 3, # Ge 2194 4, # As 2195 3, # Se 2196 2, # Br 2197 1, # Kr 2198 2, # Rb 2199 1, # Sr 2200 2, # Y 2201 3, # Zr 2202 6, # Nb 2203 7, # Mo 2204 6, # Tc 2205 5, # Ru 2206 4, # Rh 2207 1, # Pd 2208 2, # Ag 2209 1, # Cd 2210 2, # In 2211 3, # Sn 2212 4, # Sb 2213 3, # Te 2214 2, # I 2215 1, # Xe 2216 2, # Cs 2217 1, # Ba 2218 2, # La 2219 1, # Ce 2220 4, # Pr 2221 5, # Nd 2222 6, # Pm 2223 7, # Sm 2224 8, # Eu 2225 9, # Gd 2226 6, # Tb 2227 5, # Dy 2228 4, # Ho 2229 3, # Er 2230 2, # Tm 2231 1, # Yb 2232 2, # Lu 2233 3, # Hf 2234 4, # Ta 2235 5, # W 2236 6, # Re 2237 5, # Os 2238 4, # Ir 2239 3, # Pt 2240 2, # Au 2241 1, # Hg 2242 2, # Tl 2243 3, # Pb 2244 4, # Bi 2245 3, # Po 2246 2, # At 2247 1, # Rn 2248 2, # Fr 2249 1, # Ra 2250 2, # Ac 2251 3, # Th 2252 4, # Pa 2253 5, # U 2254 6, # Np 2255 7, # Pu 2256 8, # Am 2257 9, # Cm 2258 6, # Bk 2259 5, # Cs 2260 4, # Es 2261 3, # Fm 2262 2, # Md 2263 1, # No 2264 2, # Lr 2265 3, # Rf 2266 4, # Db 2267 5, # Sg 2268 6, # Bh 2269 5, # Hs 2270 4, # Mt 2271 3, # Ds 2272 2, # Rg 2273 1, # Cn 2274 2, # Nh 2275 3, # Fl 2276 4, # Mc 2277 3, # Lv 2278 2, # Ts 2279 1, # Og 2280 1, # Dummy 2281], dtype=int) 2282 2283GTO_EXPONENTS = np.ones(len(PERIODIC_TABLE),dtype=float) # [1.0] * len(PERIODIC_TABLE) 2284GTO_EXPONENTS[1] = 0.534337523756312 # H 2285GTO_EXPONENTS[2] = 0.7021159834472296 # He 2286GTO_EXPONENTS[3] = 0.166838519142176 # Li 2287GTO_EXPONENTS[4] = 0.18912512649376215 # Be 2288GTO_EXPONENTS[5] = 0.19595732141600747 # B 2289GTO_EXPONENTS[6] = 0.206883838259186 # C 2290GTO_EXPONENTS[7] = 0.221439796025873 # N 2291GTO_EXPONENTS[8] = 0.223967308625516 # O 2292GTO_EXPONENTS[9] = 0.231257590182828 # F 2293GTO_EXPONENTS[10] = 0.24453829863755244 # Ne 2294GTO_EXPONENTS[11] = 0.095892938712585 # Na 2295GTO_EXPONENTS[12] = 0.10079467931059707 # Mg 2296GTO_EXPONENTS[13] = 0.10028848072986629 # Al 2297GTO_EXPONENTS[14] = 0.105219608142377 # Si 2298GTO_EXPONENTS[15] = 0.108476721661715 # P 2299GTO_EXPONENTS[16] = 0.115618357843499 # S 2300GTO_EXPONENTS[17] = 0.113714050615107 # Cl 2301GTO_EXPONENTS[18] = 0.1212883463892641 # Ar 2302GTO_EXPONENTS[19] = 0.060223294377778 # K 2303GTO_EXPONENTS[20] = 0.059395381582096514 # Ca 2304GTO_EXPONENTS[21] = 0.06079192524304038 # Sc 2305GTO_EXPONENTS[22] = 0.06203767983760801 # Ti 2306GTO_EXPONENTS[23] = 0.06290468817369953 # V 2307GTO_EXPONENTS[24] = 0.06388264750522 # Cr 2308GTO_EXPONENTS[25] = 0.06552139521612342 # Mn 2309GTO_EXPONENTS[26] = 0.06692644492343844 # Fe 2310GTO_EXPONENTS[27] = 0.0678792955976895 # Co 2311GTO_EXPONENTS[28] = 0.06856122786267473 # Ni 2312GTO_EXPONENTS[29] = 0.06958759021503495 # Cu 2313GTO_EXPONENTS[30] = 0.07236231041610941 # Zn 2314GTO_EXPONENTS[31] = 0.06957555627430864 # Ga 2315GTO_EXPONENTS[32] = 0.0725904697228818 # Ge 2316GTO_EXPONENTS[33] = 0.0756872561897057 # As 2317GTO_EXPONENTS[34] = 0.07656851771723322 # Se 2318GTO_EXPONENTS[35] = 0.07990716762113642 # Br 2319GTO_EXPONENTS[36] = 0.08346065503143778 # Kr 2320GTO_EXPONENTS[37] = 0.04317280857546588 # Rb 2321GTO_EXPONENTS[38] = 0.04520583675239638 # Sr 2322GTO_EXPONENTS[39] = 0.04653338466628383 # Y 2323GTO_EXPONENTS[40] = 0.04767221848599982 # Zr 2324GTO_EXPONENTS[41] = 0.04844559221185299 # Nb 2325GTO_EXPONENTS[42] = 0.04938434537005703 # Mo 2326GTO_EXPONENTS[43] = 0.050291756781459286 # Tc 2327GTO_EXPONENTS[44] = 0.05112821282855135 # Ru 2328GTO_EXPONENTS[45] = 0.05196978925495233 # Rh 2329GTO_EXPONENTS[46] = 0.05356553096002117 # Pd 2330GTO_EXPONENTS[47] = 0.053599320010163626 # Ag 2331GTO_EXPONENTS[48] = 0.05573994809955866 # Cd 2332GTO_EXPONENTS[49] = 0.05341539504249603 # In 2333GTO_EXPONENTS[50] = 0.0556907204737427 # Sn 2334GTO_EXPONENTS[51] = 0.0577449406299723 # Sb 2335GTO_EXPONENTS[52] = 0.05889812625623931 # Te 2336GTO_EXPONENTS[53] = 0.0611555894435609 # I 2337GTO_EXPONENTS[54] = 0.06370219003886742 # Xe 2338GTO_EXPONENTS[55] = 0.03224362451708012 # Cs 2339GTO_EXPONENTS[56] = 0.03283206686879559 # Ba 2340GTO_EXPONENTS[57] = 0.03342513862348529 # La 2341GTO_EXPONENTS[58] = 0.03402285738400748 # Ce 2342GTO_EXPONENTS[59] = 0.03462523957847376 # Pr 2343GTO_EXPONENTS[60] = 0.03523230055661496 # Nd 2344GTO_EXPONENTS[61] = 0.03584405467681633 # Pm 2345GTO_EXPONENTS[62] = 0.036460515384859206 # Sm 2346GTO_EXPONENTS[63] = 0.03708169528527649 # Eu 2347GTO_EXPONENTS[64] = 0.037707606206117524 # Gd 2348GTO_EXPONENTS[65] = 0.03833825925782179 # Tb 2349GTO_EXPONENTS[66] = 0.038973664886817035 # Dy 2350GTO_EXPONENTS[67] = 0.039613832924385146 # Ho 2351GTO_EXPONENTS[68] = 0.04025877263127613 # Er 2352GTO_EXPONENTS[69] = 0.040908492738495464 # Tm 2353GTO_EXPONENTS[70] = 0.041563001484642384 # Yb 2354GTO_EXPONENTS[71] = 0.04222230665013448 # Lu 2355GTO_EXPONENTS[72] = 0.04288641558861739 # Hf 2356GTO_EXPONENTS[73] = 0.043555335255825986 # Ta 2357GTO_EXPONENTS[74] = 0.044229072236135106 # W 2358GTO_EXPONENTS[75] = 0.04490763276701256 # Re 2359GTO_EXPONENTS[76] = 0.045591022761565465 # Os 2360GTO_EXPONENTS[77] = 0.04627924782935086 # Ir 2361GTO_EXPONENTS[78] = 0.046972313295604785 # Pt 2362GTO_EXPONENTS[79] = 0.047670224219027967 # Au 2363GTO_EXPONENTS[80] = 0.048372985408253175 # Hg 2364GTO_EXPONENTS[81] = 0.04908060143710664 # Tl 2365GTO_EXPONENTS[82] = 0.04979307665876563 # Pb 2366GTO_EXPONENTS[83] = 0.05051041521890378 # Bi 2367GTO_EXPONENTS[84] = 0.05123262106790798 # Po 2368GTO_EXPONENTS[85] = 0.05195969797224218 # At 2369GTO_EXPONENTS[86] = 0.052691649525027 # Rn 2370GTO_EXPONENTS[87] = 0.03578427498778282 # Fr 2371GTO_EXPONENTS[88] = 0.036391747269481335 # Ra 2372GTO_EXPONENTS[89] = 0.03700414495208116 # Ac 2373GTO_EXPONENTS[90] = 0.037621469663581576 # Th 2374GTO_EXPONENTS[91] = 0.03824372296172443 # Pa 2375GTO_EXPONENTS[92] = 0.038870906337742386 # U 2376GTO_EXPONENTS[93] = 0.039503021219869885 # Np 2377GTO_EXPONENTS[94] = 0.040140068976634066 # Pu 2378GTO_EXPONENTS[95] = 0.04078205091994164 # Am 2379GTO_EXPONENTS[96] = 0.0414289683079762 # Cm 2380GTO_EXPONENTS[97] = 0.04208082234791952 # Bk 2381GTO_EXPONENTS[98] = 0.04273761419850917 # Cf 2382GTO_EXPONENTS[99] = 0.04339934497244377 # Es 2383GTO_EXPONENTS[100] = 0.04406601573864634 # Fm 2384GTO_EXPONENTS[101] = 0.044737627524395585 # Md 2385GTO_EXPONENTS[102] = 0.04541418131733376 # No 2386GTO_EXPONENTS[103] = 0.04609567806735967 # Lr 2387GTO_EXPONENTS[104] = 0.046782118688413976 # Rf 2388GTO_EXPONENTS[105] = 0.047473504060164484 # Db 2389GTO_EXPONENTS[106] = 0.048169835029597215 # Sg 2390GTO_EXPONENTS[107] = 0.04887111241251998 # Bh 2391GTO_EXPONENTS[108] = 0.049577336994983415 # Hs 2392GTO_EXPONENTS[109] = 0.050288509534625325 # Mt 2393GTO_EXPONENTS[110] = 0.05100463076194258 # Ds 2394GTO_EXPONENTS[111] = 0.05172570138149545 # Rg 2395GTO_EXPONENTS[112] = 0.052451722073048296 # Cn 2396GTO_EXPONENTS[113] = 0.05318269349265068 # Nh 2397GTO_EXPONENTS[114] = 0.05391861627366232 # Fl 2398GTO_EXPONENTS[115] = 0.05465949102772548 # Mc 2399GTO_EXPONENTS[116] = 0.055405318345687654 # Lv 2400GTO_EXPONENTS[117] = 0.056156098798477695 # Ts 2401 2402PUBCHEM_IONIZATION_ENERGY = np.array( 2403 [0.0] 2404 + [ 2405 0.49971728701446033, 2406 0.9035555916917588, 2407 0.19815234678496618, 2408 0.34261393343402075, 2409 0.30494587789719013, 2410 0.4137973710680117, 2411 0.5341146528510198, 2412 0.5004522734639595, 2413 0.6402834454811693, 2414 0.7924991391724399, 2415 0.18885476819880215, 2416 0.2809853196435184, 2417 0.2199814443350904, 2418 0.29958047681584643, 2419 0.3853901447948702, 2420 0.38072298084055073, 2421 0.47656521385523765, 2422 0.5791693222053166, 2423 0.15952880886378676, 2424 0.2246486082894099, 2425 0.24111230475819048, 2426 0.2509243738590039, 2427 0.24791092941605747, 2428 0.24868266518803156, 2429 0.2731944632788276, 2430 0.2903931461971073, 2431 0.28962141042513323, 2432 0.2807648237086687, 2433 0.283925265441515, 2434 0.34522313532974264, 2435 0.22045918552726484, 2436 0.29031964755215744, 2437 0.36069460009169935, 2438 0.35837939277577713, 2439 0.43415649571913767, 2440 0.5144905146493929, 2441 0.15350191997789384, 2442 0.20928739149487804, 2443 0.22847053782680538, 2444 0.24379500529886233, 2445 0.24838867060823192, 2446 0.2606261949923924, 2447 0.2675350676176843, 2448 0.2705117627381558, 2449 0.2741131963407015, 2450 0.30637910147371344, 2451 0.27841286707027146, 2452 0.33052340633975996, 2453 0.21263157984009906, 2454 0.2698870242560815, 2455 0.31751414618362533, 2456 0.33111139549935925, 2457 0.38406716918577183, 2458 0.445769281621224, 2459 0.14310186171748113, 2460 0.19153746873947397, 2461 0.20495097144283314, 2462 0.2035544971887848, 2463 0.20079829800316307, 2464 0.2030400066741354, 2465 0.2039587397360093, 2466 0.20741317604865525, 2467 0.20836865843300412, 2468 0.22600833322098332, 2469 0.2154980269931457, 2470 0.21825422617876744, 2471 0.22130441994418887, 2472 0.2244648616770351, 2473 0.22725781018513183, 2474 0.22983026275837878, 2475 0.1994018237491147, 2476 0.25081412589157903, 2477 0.28995215432740784, 2478 0.29325959335015395, 2479 0.2895846611026583, 2480 0.3197191055321227, 2481 0.33441883452210536, 2482 0.3307439022746097, 2483 0.33904924915394996, 2484 0.38358942799359735, 2485 0.2244648616770351, 2486 0.27256972479675334, 2487 0.2678658115199589, 2488 0.30931904727171, 2489 0.34911856351208803, 2490 0.394871469993409, 2491 0.14332235765233087, 2492 0.19399967334529608, 2493 0.1899939971955258, 2494 0.22343588064773634, 2495 0.21645350937749455, 2496 0.22762530340988138, 2497 0.23027125462807826, 2498 0.2227008941982372, 2499 0.22023868959241513, 2500 0.22123092129923894, 2501 0.22894827901897985, 2502 0.2315207315922268, 2503 0.23593065028922158, 2504 0.2388705960872181, 2505 0.24181054188521467, 2506 0.24438299445846162, 2507 0.0, 2508 0.0, 2509 0.0, 2510 0.0, 2511 0.0, 2512 0.0, 2513 0.0, 2514 0.0, 2515 0.0, 2516 0.0, 2517 0.0, 2518 0.0, 2519 0.0, 2520 0.0, 2521 0.0, 2522 0.0, 2523 ] 2524 + [0.0], 2525) 2526 2527# Possible oxidation states for each element (extracted from PubChem https://pubchem.ncbi.nlm.nih.gov/periodic-table/#property=OxidationStates) 2528OXIDATION_STATES = [[0]] * len(PERIODIC_TABLE) 2529OXIDATION_STATES[1] = [+1, -1] 2530OXIDATION_STATES[2] = [0] 2531OXIDATION_STATES[3] = [+1] 2532OXIDATION_STATES[4] = [+2] 2533OXIDATION_STATES[5] = [+3] 2534OXIDATION_STATES[6] = [+4, +2, -4] 2535OXIDATION_STATES[7] = [+5, +4, +3, +2, +1, -1, -2, -3] 2536OXIDATION_STATES[8] = [-2] 2537OXIDATION_STATES[9] = [-1] 2538OXIDATION_STATES[10] = [0] 2539OXIDATION_STATES[11] = [+1] 2540OXIDATION_STATES[12] = [+2] 2541OXIDATION_STATES[13] = [+3] 2542OXIDATION_STATES[14] = [+4, +2, -4] 2543OXIDATION_STATES[15] = [+5, +3, -3] 2544OXIDATION_STATES[16] = [+6, +4, -2] 2545OXIDATION_STATES[17] = [+7, +5, +1, -1] 2546OXIDATION_STATES[18] = [0] 2547OXIDATION_STATES[19] = [+1] 2548OXIDATION_STATES[20] = [+2] 2549OXIDATION_STATES[21] = [+3] 2550OXIDATION_STATES[22] = [+4, +3, +2] 2551OXIDATION_STATES[23] = [+5, +4, +3, +2] 2552OXIDATION_STATES[24] = [+6, +3, +2] 2553OXIDATION_STATES[25] = [+7, +4, +3, +2] 2554OXIDATION_STATES[26] = [+3, +2] 2555OXIDATION_STATES[27] = [+3, +2] 2556OXIDATION_STATES[28] = [+3, +2] 2557OXIDATION_STATES[29] = [+2, +1] 2558OXIDATION_STATES[30] = [+2] 2559OXIDATION_STATES[31] = [+3] 2560OXIDATION_STATES[32] = [+4, +2] 2561OXIDATION_STATES[33] = [+5, +3, -3] 2562OXIDATION_STATES[34] = [+6, +4, -2] 2563OXIDATION_STATES[35] = [+5, +1, -1] 2564OXIDATION_STATES[36] = [0] 2565OXIDATION_STATES[37] = [+1] 2566OXIDATION_STATES[38] = [+2] 2567OXIDATION_STATES[39] = [+3] 2568OXIDATION_STATES[40] = [+4] 2569OXIDATION_STATES[41] = [+5, +3] 2570OXIDATION_STATES[42] = [+6] 2571OXIDATION_STATES[43] = [+7, +6, +4] 2572OXIDATION_STATES[44] = [+3] 2573OXIDATION_STATES[45] = [+3] 2574OXIDATION_STATES[46] = [+3, +2] 2575OXIDATION_STATES[47] = [+1] 2576OXIDATION_STATES[48] = [+2] 2577OXIDATION_STATES[49] = [+3] 2578OXIDATION_STATES[50] = [+4, +2] 2579OXIDATION_STATES[51] = [+5, +3, -3] 2580OXIDATION_STATES[52] = [+6, +4, -2] 2581OXIDATION_STATES[53] = [+7, +5, +1, -1] 2582OXIDATION_STATES[54] = [0] 2583OXIDATION_STATES[55] = [+1] 2584OXIDATION_STATES[56] = [+2] 2585OXIDATION_STATES[57] = [+3] 2586OXIDATION_STATES[58] = [+4, +3] 2587OXIDATION_STATES[59] = [+3] 2588OXIDATION_STATES[60] = [+3] 2589OXIDATION_STATES[61] = [+3] 2590OXIDATION_STATES[62] = [+3, +2] 2591OXIDATION_STATES[63] = [+3, +2] 2592OXIDATION_STATES[64] = [+3] 2593OXIDATION_STATES[65] = [+3] 2594OXIDATION_STATES[66] = [+3] 2595OXIDATION_STATES[67] = [+3] 2596OXIDATION_STATES[68] = [+3] 2597OXIDATION_STATES[69] = [+3] 2598OXIDATION_STATES[70] = [+3, +2] 2599OXIDATION_STATES[71] = [+3] 2600OXIDATION_STATES[72] = [+4] 2601OXIDATION_STATES[73] = [+5] 2602OXIDATION_STATES[74] = [+6] 2603OXIDATION_STATES[75] = [+7, +6, +4] 2604OXIDATION_STATES[76] = [+4, +3] 2605OXIDATION_STATES[77] = [+4, +3] 2606OXIDATION_STATES[78] = [+4, +2] 2607OXIDATION_STATES[79] = [+3, +1] 2608OXIDATION_STATES[80] = [+2, +1] 2609OXIDATION_STATES[81] = [+3, +1] 2610OXIDATION_STATES[82] = [+4, +2] 2611OXIDATION_STATES[83] = [+5, +3] 2612OXIDATION_STATES[84] = [+4, +2] 2613OXIDATION_STATES[85] = [7, 5, 3, 1, -1] 2614OXIDATION_STATES[86] = [0] 2615OXIDATION_STATES[87] = [+1] 2616OXIDATION_STATES[88] = [+2] 2617OXIDATION_STATES[89] = [+3] 2618OXIDATION_STATES[90] = [+4] 2619OXIDATION_STATES[91] = [+5, +4] 2620OXIDATION_STATES[92] = [+6, +5, +4, +3] 2621OXIDATION_STATES[93] = [+6, +5, +4, +3] 2622OXIDATION_STATES[94] = [+6, +5, +4, +3] 2623OXIDATION_STATES[95] = [+6, +5, +4, +3] 2624OXIDATION_STATES[96] = [+3] 2625OXIDATION_STATES[97] = [+4, +3] 2626OXIDATION_STATES[98] = [+3] 2627OXIDATION_STATES[99] = [+3] 2628OXIDATION_STATES[100] = [+3] 2629OXIDATION_STATES[101] = [+3, +2] 2630OXIDATION_STATES[102] = [+3, +2] 2631OXIDATION_STATES[103] = [+3] 2632OXIDATION_STATES[104] = [+4] 2633OXIDATION_STATES[105] = [5, 4, 3] 2634OXIDATION_STATES[106] = [6, 5, 4, 3, 0] 2635OXIDATION_STATES[107] = [7, 5, 4, 3] 2636OXIDATION_STATES[108] = [8, 6, 5, 4, 3, 2] 2637OXIDATION_STATES[109] = [9, 8, 6, 4, 3, 1] 2638OXIDATION_STATES[110] = [8, 6, 4, 2, 0] 2639OXIDATION_STATES[111] = [5, 3, 1, -1] 2640OXIDATION_STATES[112] = [2, 1, 0] 2641OXIDATION_STATES[113] = [0] 2642OXIDATION_STATES[114] = [6, 4, 2, 1, 0] 2643OXIDATION_STATES[115] = [3, 1] 2644OXIDATION_STATES[116] = [+4, +2, -2] 2645OXIDATION_STATES[117] = [+5, +3, +1, -1] 2646OXIDATION_STATES[118] = [+6, +4, +2, +1, 0, -1] 2647 2648__states_set = sorted(set(sum(OXIDATION_STATES, []))) 2649__nstates = len(__states_set) 2650__state_dict = {s: i for i, s in enumerate(__states_set)} 2651__conv_tensor = np.zeros((len(PERIODIC_TABLE), __nstates)) 2652for i, states in enumerate(OXIDATION_STATES[1 : len(PERIODIC_TABLE)]): 2653 for s in states: 2654 __conv_tensor[i, __state_dict[s]] = 1 2655OXIDATION_STATES_ONE_HOT = np.copy(__conv_tensor) 2656del __states_set, __nstates, __state_dict, __conv_tensor 2657 2658# Covalent radii from UFF (in Angstrom) 2659UFF_MAX_COV_RADII = np.ones(len(PERIODIC_TABLE),dtype=float) #[1.]*len(PERIODIC_TABLE) 2660UFF_MAX_COV_RADII[1]=0.354 2661UFF_MAX_COV_RADII[2]=0.849 2662UFF_MAX_COV_RADII[3]=1.336 2663UFF_MAX_COV_RADII[4]=1.074 2664UFF_MAX_COV_RADII[5]=0.838 2665UFF_MAX_COV_RADII[6]=0.757 2666UFF_MAX_COV_RADII[7]=0.7 2667UFF_MAX_COV_RADII[8]=0.68 2668UFF_MAX_COV_RADII[9]=0.668 2669UFF_MAX_COV_RADII[10]=0.92 2670UFF_MAX_COV_RADII[11]=1.539 2671UFF_MAX_COV_RADII[12]=1.421 2672UFF_MAX_COV_RADII[13]=1.244 2673UFF_MAX_COV_RADII[14]=1.117 2674UFF_MAX_COV_RADII[15]=1.101 2675UFF_MAX_COV_RADII[16]=1.077 2676UFF_MAX_COV_RADII[17]=1.044 2677UFF_MAX_COV_RADII[18]=1.032 2678UFF_MAX_COV_RADII[19]=1.953 2679UFF_MAX_COV_RADII[20]=1.761 2680UFF_MAX_COV_RADII[21]=1.513 2681UFF_MAX_COV_RADII[22]=1.412 2682UFF_MAX_COV_RADII[23]=1.402 2683UFF_MAX_COV_RADII[24]=1.345 2684UFF_MAX_COV_RADII[25]=1.382 2685UFF_MAX_COV_RADII[26]=1.335 2686UFF_MAX_COV_RADII[27]=1.241 2687UFF_MAX_COV_RADII[28]=1.164 2688UFF_MAX_COV_RADII[29]=1.302 2689UFF_MAX_COV_RADII[30]=1.193 2690UFF_MAX_COV_RADII[31]=1.26 2691UFF_MAX_COV_RADII[32]=1.197 2692UFF_MAX_COV_RADII[33]=1.211 2693UFF_MAX_COV_RADII[34]=1.19 2694UFF_MAX_COV_RADII[35]=1.192 2695UFF_MAX_COV_RADII[36]=1.147 2696UFF_MAX_COV_RADII[37]=2.26 2697UFF_MAX_COV_RADII[38]=2.052 2698UFF_MAX_COV_RADII[39]=1.698 2699UFF_MAX_COV_RADII[40]=1.564 2700UFF_MAX_COV_RADII[41]=1.473 2701UFF_MAX_COV_RADII[42]=1.484 2702UFF_MAX_COV_RADII[43]=1.322 2703UFF_MAX_COV_RADII[44]=1.478 2704UFF_MAX_COV_RADII[45]=1.332 2705UFF_MAX_COV_RADII[46]=1.338 2706UFF_MAX_COV_RADII[47]=1.386 2707UFF_MAX_COV_RADII[48]=1.403 2708UFF_MAX_COV_RADII[49]=1.459 2709UFF_MAX_COV_RADII[50]=1.398 2710UFF_MAX_COV_RADII[51]=1.407 2711UFF_MAX_COV_RADII[52]=1.386 2712UFF_MAX_COV_RADII[53]=1.382 2713UFF_MAX_COV_RADII[54]=1.267 2714UFF_MAX_COV_RADII[55]=2.57 2715UFF_MAX_COV_RADII[56]=2.277 2716UFF_MAX_COV_RADII[57]=1.943 2717UFF_MAX_COV_RADII[58]=1.841 2718UFF_MAX_COV_RADII[59]=1.823 2719UFF_MAX_COV_RADII[60]=1.816 2720UFF_MAX_COV_RADII[61]=1.801 2721UFF_MAX_COV_RADII[62]=1.78 2722UFF_MAX_COV_RADII[63]=1.771 2723UFF_MAX_COV_RADII[64]=1.735 2724UFF_MAX_COV_RADII[65]=1.732 2725UFF_MAX_COV_RADII[66]=1.71 2726UFF_MAX_COV_RADII[67]=1.696 2727UFF_MAX_COV_RADII[68]=1.673 2728UFF_MAX_COV_RADII[69]=1.66 2729UFF_MAX_COV_RADII[70]=1.637 2730UFF_MAX_COV_RADII[71]=1.671 2731UFF_MAX_COV_RADII[72]=1.611 2732UFF_MAX_COV_RADII[73]=1.511 2733UFF_MAX_COV_RADII[74]=1.526 2734UFF_MAX_COV_RADII[75]=1.372 2735UFF_MAX_COV_RADII[76]=1.372 2736UFF_MAX_COV_RADII[77]=1.371 2737UFF_MAX_COV_RADII[78]=1.364 2738UFF_MAX_COV_RADII[79]=1.262 2739UFF_MAX_COV_RADII[80]=1.34 2740UFF_MAX_COV_RADII[81]=1.518 2741UFF_MAX_COV_RADII[82]=1.459 2742UFF_MAX_COV_RADII[83]=1.512 2743UFF_MAX_COV_RADII[84]=1.5 2744UFF_MAX_COV_RADII[85]=1.545 2745UFF_MAX_COV_RADII[86]=1.42 2746UFF_MAX_COV_RADII[87]=2.88 2747UFF_MAX_COV_RADII[88]=2.512 2748UFF_MAX_COV_RADII[89]=1.983 2749UFF_MAX_COV_RADII[90]=1.721 2750UFF_MAX_COV_RADII[91]=1.711 2751UFF_MAX_COV_RADII[92]=1.684 2752UFF_MAX_COV_RADII[93]=1.666 2753UFF_MAX_COV_RADII[94]=1.657 2754UFF_MAX_COV_RADII[95]=1.66 2755UFF_MAX_COV_RADII[96]=1.801 2756UFF_MAX_COV_RADII[97]=1.761 2757UFF_MAX_COV_RADII[98]=1.75 2758UFF_MAX_COV_RADII[99]=1.724 2759UFF_MAX_COV_RADII[100]=1.712 2760UFF_MAX_COV_RADII[101]=1.689 2761UFF_MAX_COV_RADII[102]=1.679 2762UFF_MAX_COV_RADII[103]=1.698 2763 2764# Convert UFF radii to Bohr 2765UFF_MAX_COV_RADII = UFF_MAX_COV_RADII/au.ANG 2766 2767# Van der Waals radii from UFF (in Angstrom) 2768UFF_VDW_RADII = np.ones(len(PERIODIC_TABLE),dtype=float) # [1.]*len(PERIODIC_TABLE) 2769UFF_VDW_RADII[1]=2.886 2770UFF_VDW_RADII[2]=2.362 2771UFF_VDW_RADII[3]=2.451 2772UFF_VDW_RADII[4]=2.745 2773UFF_VDW_RADII[5]=4.083 2774UFF_VDW_RADII[6]=3.851 2775UFF_VDW_RADII[7]=3.66 2776UFF_VDW_RADII[8]=3.5 2777UFF_VDW_RADII[9]=3.364 2778UFF_VDW_RADII[10]=3.243 2779UFF_VDW_RADII[11]=2.983 2780UFF_VDW_RADII[12]=3.021 2781UFF_VDW_RADII[13]=4.499 2782UFF_VDW_RADII[14]=4.295 2783UFF_VDW_RADII[15]=4.147 2784UFF_VDW_RADII[16]=4.035 2785UFF_VDW_RADII[17]=3.947 2786UFF_VDW_RADII[18]=3.868 2787UFF_VDW_RADII[19]=3.812 2788UFF_VDW_RADII[20]=3.399 2789UFF_VDW_RADII[21]=3.295 2790UFF_VDW_RADII[22]=3.175 2791UFF_VDW_RADII[23]=3.144 2792UFF_VDW_RADII[24]=3.023 2793UFF_VDW_RADII[25]=2.961 2794UFF_VDW_RADII[26]=2.912 2795UFF_VDW_RADII[27]=2.872 2796UFF_VDW_RADII[28]=2.834 2797UFF_VDW_RADII[29]=3.495 2798UFF_VDW_RADII[30]=2.763 2799UFF_VDW_RADII[31]=4.383 2800UFF_VDW_RADII[32]=4.28 2801UFF_VDW_RADII[33]=4.23 2802UFF_VDW_RADII[34]=4.205 2803UFF_VDW_RADII[35]=4.189 2804UFF_VDW_RADII[36]=4.141 2805UFF_VDW_RADII[37]=4.114 2806UFF_VDW_RADII[38]=3.641 2807UFF_VDW_RADII[39]=3.345 2808UFF_VDW_RADII[40]=3.124 2809UFF_VDW_RADII[41]=3.165 2810UFF_VDW_RADII[42]=3.052 2811UFF_VDW_RADII[43]=2.998 2812UFF_VDW_RADII[44]=2.963 2813UFF_VDW_RADII[45]=2.929 2814UFF_VDW_RADII[46]=2.899 2815UFF_VDW_RADII[47]=3.148 2816UFF_VDW_RADII[48]=2.848 2817UFF_VDW_RADII[49]=4.463 2818UFF_VDW_RADII[50]=4.392 2819UFF_VDW_RADII[51]=4.42 2820UFF_VDW_RADII[52]=4.47 2821UFF_VDW_RADII[53]=4.5 2822UFF_VDW_RADII[54]=4.404 2823UFF_VDW_RADII[55]=4.517 2824UFF_VDW_RADII[56]=3.703 2825UFF_VDW_RADII[57]=3.522 2826UFF_VDW_RADII[58]=3.556 2827UFF_VDW_RADII[59]=3.606 2828UFF_VDW_RADII[60]=3.575 2829UFF_VDW_RADII[61]=3.547 2830UFF_VDW_RADII[62]=3.52 2831UFF_VDW_RADII[63]=3.493 2832UFF_VDW_RADII[64]=3.368 2833UFF_VDW_RADII[65]=3.451 2834UFF_VDW_RADII[66]=3.428 2835UFF_VDW_RADII[67]=3.409 2836UFF_VDW_RADII[68]=3.391 2837UFF_VDW_RADII[69]=3.374 2838UFF_VDW_RADII[70]=3.355 2839UFF_VDW_RADII[71]=3.64 2840UFF_VDW_RADII[72]=3.141 2841UFF_VDW_RADII[73]=3.17 2842UFF_VDW_RADII[74]=3.069 2843UFF_VDW_RADII[75]=2.954 2844UFF_VDW_RADII[76]=3.12 2845UFF_VDW_RADII[77]=2.84 2846UFF_VDW_RADII[78]=2.754 2847UFF_VDW_RADII[79]=3.293 2848UFF_VDW_RADII[80]=2.705 2849UFF_VDW_RADII[81]=4.347 2850UFF_VDW_RADII[82]=4.297 2851UFF_VDW_RADII[83]=4.37 2852UFF_VDW_RADII[84]=4.709 2853UFF_VDW_RADII[85]=4.75 2854UFF_VDW_RADII[86]=4.765 2855UFF_VDW_RADII[87]=4.9 2856UFF_VDW_RADII[88]=3.677 2857UFF_VDW_RADII[89]=3.478 2858UFF_VDW_RADII[90]=3.396 2859UFF_VDW_RADII[91]=3.424 2860UFF_VDW_RADII[92]=3.395 2861UFF_VDW_RADII[93]=3.424 2862UFF_VDW_RADII[94]=3.424 2863UFF_VDW_RADII[95]=3.381 2864UFF_VDW_RADII[96]=3.326 2865UFF_VDW_RADII[97]=3.339 2866UFF_VDW_RADII[98]=3.313 2867UFF_VDW_RADII[99]=3.299 2868UFF_VDW_RADII[100]=3.286 2869UFF_VDW_RADII[101]=3.274 2870UFF_VDW_RADII[102]=3.248 2871UFF_VDW_RADII[103]=3.236 2872 2873# Convert UFF radii to Bohr 2874UFF_VDW_RADII = UFF_VDW_RADII/au.ANG 2875 2876UFF_EFFECTIVE_CHARGE = np.zeros(len(PERIODIC_TABLE),dtype=float) #[0.0] * len(PERIODIC_TABLE) 2877UFF_EFFECTIVE_CHARGE[1]=0.712 2878UFF_EFFECTIVE_CHARGE[2]=0.098 2879UFF_EFFECTIVE_CHARGE[3]=1.026 2880UFF_EFFECTIVE_CHARGE[4]=1.565 2881UFF_EFFECTIVE_CHARGE[5]=1.755 2882UFF_EFFECTIVE_CHARGE[6]=1.912 2883UFF_EFFECTIVE_CHARGE[7]=2.544 2884UFF_EFFECTIVE_CHARGE[8]=2.3 2885UFF_EFFECTIVE_CHARGE[9]=1.735 2886UFF_EFFECTIVE_CHARGE[10]=0.194 2887UFF_EFFECTIVE_CHARGE[11]=1.081 2888UFF_EFFECTIVE_CHARGE[12]=1.787 2889UFF_EFFECTIVE_CHARGE[13]=1.792 2890UFF_EFFECTIVE_CHARGE[14]=2.323 2891UFF_EFFECTIVE_CHARGE[15]=2.863 2892UFF_EFFECTIVE_CHARGE[16]=2.703 2893UFF_EFFECTIVE_CHARGE[17]=2.348 2894UFF_EFFECTIVE_CHARGE[18]=0.3 2895UFF_EFFECTIVE_CHARGE[19]=1.165 2896UFF_EFFECTIVE_CHARGE[20]=2.141 2897UFF_EFFECTIVE_CHARGE[21]=2.592 2898UFF_EFFECTIVE_CHARGE[22]=2.659 2899UFF_EFFECTIVE_CHARGE[23]=2.679 2900UFF_EFFECTIVE_CHARGE[24]=2.463 2901UFF_EFFECTIVE_CHARGE[25]=2.43 2902UFF_EFFECTIVE_CHARGE[26]=2.43 2903UFF_EFFECTIVE_CHARGE[27]=2.43 2904UFF_EFFECTIVE_CHARGE[28]=2.43 2905UFF_EFFECTIVE_CHARGE[29]=1.756 2906UFF_EFFECTIVE_CHARGE[30]=1.308 2907UFF_EFFECTIVE_CHARGE[31]=1.821 2908UFF_EFFECTIVE_CHARGE[32]=2.789 2909UFF_EFFECTIVE_CHARGE[33]=2.864 2910UFF_EFFECTIVE_CHARGE[34]=2.764 2911UFF_EFFECTIVE_CHARGE[35]=2.519 2912UFF_EFFECTIVE_CHARGE[36]=0.452 2913UFF_EFFECTIVE_CHARGE[37]=1.592 2914UFF_EFFECTIVE_CHARGE[38]=2.449 2915UFF_EFFECTIVE_CHARGE[39]=3.257 2916UFF_EFFECTIVE_CHARGE[40]=3.667 2917UFF_EFFECTIVE_CHARGE[41]=3.618 2918UFF_EFFECTIVE_CHARGE[42]=3.4 2919UFF_EFFECTIVE_CHARGE[43]=3.4 2920UFF_EFFECTIVE_CHARGE[44]=3.4 2921UFF_EFFECTIVE_CHARGE[45]=3.508 2922UFF_EFFECTIVE_CHARGE[46]=3.21 2923UFF_EFFECTIVE_CHARGE[47]=1.956 2924UFF_EFFECTIVE_CHARGE[48]=1.65 2925UFF_EFFECTIVE_CHARGE[49]=2.07 2926UFF_EFFECTIVE_CHARGE[50]=2.961 2927UFF_EFFECTIVE_CHARGE[51]=2.704 2928UFF_EFFECTIVE_CHARGE[52]=2.882 2929UFF_EFFECTIVE_CHARGE[53]=2.65 2930UFF_EFFECTIVE_CHARGE[54]=0.556 2931UFF_EFFECTIVE_CHARGE[55]=1.573 2932UFF_EFFECTIVE_CHARGE[56]=2.727 2933UFF_EFFECTIVE_CHARGE[57]=3.3 2934UFF_EFFECTIVE_CHARGE[58]=3.3 2935UFF_EFFECTIVE_CHARGE[59]=3.3 2936UFF_EFFECTIVE_CHARGE[60]=3.3 2937UFF_EFFECTIVE_CHARGE[61]=3.3 2938UFF_EFFECTIVE_CHARGE[62]=3.3 2939UFF_EFFECTIVE_CHARGE[63]=3.3 2940UFF_EFFECTIVE_CHARGE[64]=3.3 2941UFF_EFFECTIVE_CHARGE[65]=3.3 2942UFF_EFFECTIVE_CHARGE[66]=3.3 2943UFF_EFFECTIVE_CHARGE[67]=3.416 2944UFF_EFFECTIVE_CHARGE[68]=3.3 2945UFF_EFFECTIVE_CHARGE[69]=3.3 2946UFF_EFFECTIVE_CHARGE[70]=2.618 2947UFF_EFFECTIVE_CHARGE[71]=3.271 2948UFF_EFFECTIVE_CHARGE[72]=3.921 2949UFF_EFFECTIVE_CHARGE[73]=4.075 2950UFF_EFFECTIVE_CHARGE[74]=3.7 2951UFF_EFFECTIVE_CHARGE[75]=3.7 2952UFF_EFFECTIVE_CHARGE[76]=3.7 2953UFF_EFFECTIVE_CHARGE[77]=3.731 2954UFF_EFFECTIVE_CHARGE[78]=3.382 2955UFF_EFFECTIVE_CHARGE[79]=2.625 2956UFF_EFFECTIVE_CHARGE[80]=1.75 2957UFF_EFFECTIVE_CHARGE[81]=2.068 2958UFF_EFFECTIVE_CHARGE[82]=2.846 2959UFF_EFFECTIVE_CHARGE[83]=2.47 2960UFF_EFFECTIVE_CHARGE[84]=2.33 2961UFF_EFFECTIVE_CHARGE[85]=2.24 2962UFF_EFFECTIVE_CHARGE[86]=0.583 2963UFF_EFFECTIVE_CHARGE[87]=1.847 2964UFF_EFFECTIVE_CHARGE[88]=2.92 2965UFF_EFFECTIVE_CHARGE[89]=3.9 2966UFF_EFFECTIVE_CHARGE[90]=4.202 2967UFF_EFFECTIVE_CHARGE[91]=3.9 2968UFF_EFFECTIVE_CHARGE[92]=3.9 2969UFF_EFFECTIVE_CHARGE[93]=3.9 2970UFF_EFFECTIVE_CHARGE[94]=3.9 2971UFF_EFFECTIVE_CHARGE[95]=3.9 2972UFF_EFFECTIVE_CHARGE[96]=3.9 2973UFF_EFFECTIVE_CHARGE[97]=3.9 2974UFF_EFFECTIVE_CHARGE[98]=3.9 2975UFF_EFFECTIVE_CHARGE[99]=3.9 2976UFF_EFFECTIVE_CHARGE[100]=3.9 2977UFF_EFFECTIVE_CHARGE[101]=3.9 2978UFF_EFFECTIVE_CHARGE[102]=3.9 2979UFF_EFFECTIVE_CHARGE[103]=3.9 2980 2981UFF_ZETA_SCALE = 12.*np.ones(len(PERIODIC_TABLE),dtype=float) # [12.0] * len(PERIODIC_TABLE) 2982UFF_ZETA_SCALE[1]=12.0 2983UFF_ZETA_SCALE[2]=15.24 2984UFF_ZETA_SCALE[3]=12.0 2985UFF_ZETA_SCALE[4]=12.0 2986UFF_ZETA_SCALE[5]=12.052 2987UFF_ZETA_SCALE[6]=12.73 2988UFF_ZETA_SCALE[7]=13.407 2989UFF_ZETA_SCALE[8]=14.085 2990UFF_ZETA_SCALE[9]=14.762 2991UFF_ZETA_SCALE[10]=15.44 2992UFF_ZETA_SCALE[11]=12.0 2993UFF_ZETA_SCALE[12]=12.0 2994UFF_ZETA_SCALE[13]=11.278 2995UFF_ZETA_SCALE[14]=12.175 2996UFF_ZETA_SCALE[15]=13.072 2997UFF_ZETA_SCALE[16]=13.969 2998UFF_ZETA_SCALE[17]=14.866 2999UFF_ZETA_SCALE[18]=15.763 3000UFF_ZETA_SCALE[19]=12.0 3001UFF_ZETA_SCALE[20]=12.0 3002UFF_ZETA_SCALE[21]=12.0 3003UFF_ZETA_SCALE[22]=12.0 3004UFF_ZETA_SCALE[23]=12.0 3005UFF_ZETA_SCALE[24]=12.0 3006UFF_ZETA_SCALE[25]=12.0 3007UFF_ZETA_SCALE[26]=12.0 3008UFF_ZETA_SCALE[27]=12.0 3009UFF_ZETA_SCALE[28]=12.0 3010UFF_ZETA_SCALE[29]=12.0 3011UFF_ZETA_SCALE[30]=12.0 3012UFF_ZETA_SCALE[31]=11.0 3013UFF_ZETA_SCALE[32]=12.0 3014UFF_ZETA_SCALE[33]=13.0 3015UFF_ZETA_SCALE[34]=14.0 3016UFF_ZETA_SCALE[35]=15.0 3017UFF_ZETA_SCALE[36]=16.0 3018UFF_ZETA_SCALE[37]=12.0 3019UFF_ZETA_SCALE[38]=12.0 3020UFF_ZETA_SCALE[39]=12.0 3021UFF_ZETA_SCALE[40]=12.0 3022UFF_ZETA_SCALE[41]=12.0 3023UFF_ZETA_SCALE[42]=12.0 3024UFF_ZETA_SCALE[43]=12.0 3025UFF_ZETA_SCALE[44]=12.0 3026UFF_ZETA_SCALE[45]=12.0 3027UFF_ZETA_SCALE[46]=12.0 3028UFF_ZETA_SCALE[47]=12.0 3029UFF_ZETA_SCALE[48]=12.0 3030UFF_ZETA_SCALE[49]=11.0 3031UFF_ZETA_SCALE[50]=12.0 3032UFF_ZETA_SCALE[51]=13.0 3033UFF_ZETA_SCALE[52]=14.0 3034UFF_ZETA_SCALE[53]=15.0 3035UFF_ZETA_SCALE[54]=12.0 3036UFF_ZETA_SCALE[55]=12.0 3037UFF_ZETA_SCALE[56]=12.0 3038UFF_ZETA_SCALE[57]=12.0 3039UFF_ZETA_SCALE[58]=12.0 3040UFF_ZETA_SCALE[59]=12.0 3041UFF_ZETA_SCALE[60]=12.0 3042UFF_ZETA_SCALE[61]=12.0 3043UFF_ZETA_SCALE[62]=12.0 3044UFF_ZETA_SCALE[63]=12.0 3045UFF_ZETA_SCALE[64]=12.0 3046UFF_ZETA_SCALE[65]=12.0 3047UFF_ZETA_SCALE[66]=12.0 3048UFF_ZETA_SCALE[67]=12.0 3049UFF_ZETA_SCALE[68]=12.0 3050UFF_ZETA_SCALE[69]=12.0 3051UFF_ZETA_SCALE[70]=12.0 3052UFF_ZETA_SCALE[71]=12.0 3053UFF_ZETA_SCALE[72]=12.0 3054UFF_ZETA_SCALE[73]=12.0 3055UFF_ZETA_SCALE[74]=12.0 3056UFF_ZETA_SCALE[75]=12.0 3057UFF_ZETA_SCALE[76]=12.0 3058UFF_ZETA_SCALE[77]=12.0 3059UFF_ZETA_SCALE[78]=12.0 3060UFF_ZETA_SCALE[79]=12.0 3061UFF_ZETA_SCALE[80]=12.0 3062UFF_ZETA_SCALE[81]=11.0 3063UFF_ZETA_SCALE[82]=12.0 3064UFF_ZETA_SCALE[83]=13.0 3065UFF_ZETA_SCALE[84]=14.0 3066UFF_ZETA_SCALE[85]=15.0 3067UFF_ZETA_SCALE[86]=16.0 3068UFF_ZETA_SCALE[87]=12.0 3069UFF_ZETA_SCALE[88]=12.0 3070UFF_ZETA_SCALE[89]=12.0 3071UFF_ZETA_SCALE[90]=12.0 3072UFF_ZETA_SCALE[91]=12.0 3073UFF_ZETA_SCALE[92]=12.0 3074UFF_ZETA_SCALE[93]=12.0 3075UFF_ZETA_SCALE[94]=12.0 3076UFF_ZETA_SCALE[95]=12.0 3077UFF_ZETA_SCALE[96]=12.0 3078UFF_ZETA_SCALE[97]=12.0 3079UFF_ZETA_SCALE[98]=12.0 3080UFF_ZETA_SCALE[99]=12.0 3081UFF_ZETA_SCALE[100]=12.0 3082UFF_ZETA_SCALE[101]=12.0 3083UFF_ZETA_SCALE[102]=12.0 3084UFF_ZETA_SCALE[103]=12.0 3085 3086 3087# UFF D energy parameters in kcal/mol 3088UFF_D_ENERGY = np.zeros(len(PERIODIC_TABLE),dtype=float) # [0.0] * len(PERIODIC_TABLE) 3089UFF_D_ENERGY[1]=0.044 3090UFF_D_ENERGY[2]=0.056 3091UFF_D_ENERGY[3]=0.025 3092UFF_D_ENERGY[4]=0.085 3093UFF_D_ENERGY[5]=0.18 3094UFF_D_ENERGY[6]=0.105 3095UFF_D_ENERGY[7]=0.069 3096UFF_D_ENERGY[8]=0.06 3097UFF_D_ENERGY[9]=0.05 3098UFF_D_ENERGY[10]=0.042 3099UFF_D_ENERGY[11]=0.03 3100UFF_D_ENERGY[12]=0.111 3101UFF_D_ENERGY[13]=0.505 3102UFF_D_ENERGY[14]=0.402 3103UFF_D_ENERGY[15]=0.305 3104UFF_D_ENERGY[16]=0.274 3105UFF_D_ENERGY[17]=0.227 3106UFF_D_ENERGY[18]=0.185 3107UFF_D_ENERGY[19]=0.035 3108UFF_D_ENERGY[20]=0.238 3109UFF_D_ENERGY[21]=0.019 3110UFF_D_ENERGY[22]=0.017 3111UFF_D_ENERGY[23]=0.016 3112UFF_D_ENERGY[24]=0.015 3113UFF_D_ENERGY[25]=0.013 3114UFF_D_ENERGY[26]=0.013 3115UFF_D_ENERGY[27]=0.014 3116UFF_D_ENERGY[28]=0.015 3117UFF_D_ENERGY[29]=0.005 3118UFF_D_ENERGY[30]=0.124 3119UFF_D_ENERGY[31]=0.415 3120UFF_D_ENERGY[32]=0.379 3121UFF_D_ENERGY[33]=0.309 3122UFF_D_ENERGY[34]=0.291 3123UFF_D_ENERGY[35]=0.251 3124UFF_D_ENERGY[36]=0.22 3125UFF_D_ENERGY[37]=0.04 3126UFF_D_ENERGY[38]=0.235 3127UFF_D_ENERGY[39]=0.072 3128UFF_D_ENERGY[40]=0.069 3129UFF_D_ENERGY[41]=0.059 3130UFF_D_ENERGY[42]=0.056 3131UFF_D_ENERGY[43]=0.048 3132UFF_D_ENERGY[44]=0.056 3133UFF_D_ENERGY[45]=0.053 3134UFF_D_ENERGY[46]=0.048 3135UFF_D_ENERGY[47]=0.036 3136UFF_D_ENERGY[48]=0.228 3137UFF_D_ENERGY[49]=0.599 3138UFF_D_ENERGY[50]=0.567 3139UFF_D_ENERGY[51]=0.449 3140UFF_D_ENERGY[52]=0.398 3141UFF_D_ENERGY[53]=0.339 3142UFF_D_ENERGY[54]=0.332 3143UFF_D_ENERGY[55]=0.045 3144UFF_D_ENERGY[56]=0.364 3145UFF_D_ENERGY[57]=0.017 3146UFF_D_ENERGY[58]=0.013 3147UFF_D_ENERGY[59]=0.01 3148UFF_D_ENERGY[60]=0.01 3149UFF_D_ENERGY[61]=0.009 3150UFF_D_ENERGY[62]=0.008 3151UFF_D_ENERGY[63]=0.008 3152UFF_D_ENERGY[64]=0.009 3153UFF_D_ENERGY[65]=0.007 3154UFF_D_ENERGY[66]=0.007 3155UFF_D_ENERGY[67]=0.007 3156UFF_D_ENERGY[68]=0.007 3157UFF_D_ENERGY[69]=0.006 3158UFF_D_ENERGY[70]=0.228 3159UFF_D_ENERGY[71]=0.041 3160UFF_D_ENERGY[72]=0.072 3161UFF_D_ENERGY[73]=0.081 3162UFF_D_ENERGY[74]=0.067 3163UFF_D_ENERGY[75]=0.066 3164UFF_D_ENERGY[76]=0.037 3165UFF_D_ENERGY[77]=0.073 3166UFF_D_ENERGY[78]=0.08 3167UFF_D_ENERGY[79]=0.039 3168UFF_D_ENERGY[80]=0.385 3169UFF_D_ENERGY[81]=0.68 3170UFF_D_ENERGY[82]=0.663 3171UFF_D_ENERGY[83]=0.518 3172UFF_D_ENERGY[84]=0.325 3173UFF_D_ENERGY[85]=0.284 3174UFF_D_ENERGY[86]=0.248 3175UFF_D_ENERGY[87]=0.05 3176UFF_D_ENERGY[88]=0.404 3177UFF_D_ENERGY[89]=0.033 3178UFF_D_ENERGY[90]=0.026 3179UFF_D_ENERGY[91]=0.022 3180UFF_D_ENERGY[92]=0.022 3181UFF_D_ENERGY[93]=0.019 3182UFF_D_ENERGY[94]=0.016 3183UFF_D_ENERGY[95]=0.014 3184UFF_D_ENERGY[96]=0.013 3185UFF_D_ENERGY[97]=0.013 3186UFF_D_ENERGY[98]=0.013 3187UFF_D_ENERGY[99]=0.012 3188UFF_D_ENERGY[100]=0.012 3189UFF_D_ENERGY[101]=0.011 3190UFF_D_ENERGY[102]=0.011 3191UFF_D_ENERGY[103]=0.011 3192 3193# convert UFF D energy to hartree 3194UFF_D_ENERGY = UFF_D_ENERGY/au.KCALPERMOL 3195 3196UFF_NTYPES = np.ones(len(PERIODIC_TABLE),dtype=int) #[1]*len(PERIODIC_TABLE) 3197UFF_NTYPES[1]=2 3198UFF_NTYPES[5]=2 3199UFF_NTYPES[6]=4 3200UFF_NTYPES[7]=4 3201UFF_NTYPES[8]=5 3202UFF_NTYPES[15]=3 3203UFF_NTYPES[16]=5 3204UFF_NTYPES[22]=2 3205UFF_NTYPES[26]=2 3206UFF_NTYPES[42]=2 3207UFF_NTYPES[74]=3 3208UFF_NTYPES[75]=2 3209 3210UFF_COV_RADII = np.ones((len(PERIODIC_TABLE),5),dtype=float) 3211UFF_COV_RADII[1][0]=0.354 3212UFF_COV_RADII[1][1]=0.46 3213UFF_COV_RADII[2][0]=0.849 3214UFF_COV_RADII[3][0]=1.336 3215UFF_COV_RADII[4][0]=1.074 3216UFF_COV_RADII[5][0]=0.838 3217UFF_COV_RADII[5][1]=0.828 3218UFF_COV_RADII[6][0]=0.757 3219UFF_COV_RADII[6][1]=0.729 3220UFF_COV_RADII[6][2]=0.732 3221UFF_COV_RADII[6][3]=0.706 3222UFF_COV_RADII[7][0]=0.7 3223UFF_COV_RADII[7][1]=0.699 3224UFF_COV_RADII[7][2]=0.685 3225UFF_COV_RADII[7][3]=0.656 3226UFF_COV_RADII[8][0]=0.658 3227UFF_COV_RADII[8][1]=0.528 3228UFF_COV_RADII[8][2]=0.68 3229UFF_COV_RADII[8][3]=0.634 3230UFF_COV_RADII[8][4]=0.639 3231UFF_COV_RADII[9][0]=0.668 3232UFF_COV_RADII[10][0]=0.92 3233UFF_COV_RADII[11][0]=1.539 3234UFF_COV_RADII[12][0]=1.421 3235UFF_COV_RADII[13][0]=1.244 3236UFF_COV_RADII[14][0]=1.117 3237UFF_COV_RADII[15][0]=1.101 3238UFF_COV_RADII[15][1]=1.056 3239UFF_COV_RADII[15][2]=1.056 3240UFF_COV_RADII[16][0]=1.064 3241UFF_COV_RADII[16][1]=1.049 3242UFF_COV_RADII[16][2]=1.027 3243UFF_COV_RADII[16][3]=1.077 3244UFF_COV_RADII[16][4]=0.854 3245UFF_COV_RADII[17][0]=1.044 3246UFF_COV_RADII[18][0]=1.032 3247UFF_COV_RADII[19][0]=1.953 3248UFF_COV_RADII[20][0]=1.761 3249UFF_COV_RADII[21][0]=1.513 3250UFF_COV_RADII[22][0]=1.412 3251UFF_COV_RADII[22][1]=1.412 3252UFF_COV_RADII[23][0]=1.402 3253UFF_COV_RADII[24][0]=1.345 3254UFF_COV_RADII[25][0]=1.382 3255UFF_COV_RADII[26][0]=1.27 3256UFF_COV_RADII[26][1]=1.335 3257UFF_COV_RADII[27][0]=1.241 3258UFF_COV_RADII[28][0]=1.164 3259UFF_COV_RADII[29][0]=1.302 3260UFF_COV_RADII[30][0]=1.193 3261UFF_COV_RADII[31][0]=1.26 3262UFF_COV_RADII[32][0]=1.197 3263UFF_COV_RADII[33][0]=1.211 3264UFF_COV_RADII[34][0]=1.19 3265UFF_COV_RADII[35][0]=1.192 3266UFF_COV_RADII[36][0]=1.147 3267UFF_COV_RADII[37][0]=2.26 3268UFF_COV_RADII[38][0]=2.052 3269UFF_COV_RADII[39][0]=1.698 3270UFF_COV_RADII[40][0]=1.564 3271UFF_COV_RADII[41][0]=1.473 3272UFF_COV_RADII[42][0]=1.467 3273UFF_COV_RADII[42][1]=1.484 3274UFF_COV_RADII[43][0]=1.322 3275UFF_COV_RADII[44][0]=1.478 3276UFF_COV_RADII[45][0]=1.332 3277UFF_COV_RADII[46][0]=1.338 3278UFF_COV_RADII[47][0]=1.386 3279UFF_COV_RADII[48][0]=1.403 3280UFF_COV_RADII[49][0]=1.459 3281UFF_COV_RADII[50][0]=1.398 3282UFF_COV_RADII[51][0]=1.407 3283UFF_COV_RADII[52][0]=1.386 3284UFF_COV_RADII[53][0]=1.382 3285UFF_COV_RADII[54][0]=1.267 3286UFF_COV_RADII[55][0]=2.57 3287UFF_COV_RADII[56][0]=2.277 3288UFF_COV_RADII[57][0]=1.943 3289UFF_COV_RADII[58][0]=1.841 3290UFF_COV_RADII[59][0]=1.823 3291UFF_COV_RADII[60][0]=1.816 3292UFF_COV_RADII[61][0]=1.801 3293UFF_COV_RADII[62][0]=1.78 3294UFF_COV_RADII[63][0]=1.771 3295UFF_COV_RADII[64][0]=1.735 3296UFF_COV_RADII[65][0]=1.732 3297UFF_COV_RADII[66][0]=1.71 3298UFF_COV_RADII[67][0]=1.696 3299UFF_COV_RADII[68][0]=1.673 3300UFF_COV_RADII[69][0]=1.66 3301UFF_COV_RADII[70][0]=1.637 3302UFF_COV_RADII[71][0]=1.671 3303UFF_COV_RADII[72][0]=1.611 3304UFF_COV_RADII[73][0]=1.511 3305UFF_COV_RADII[74][0]=1.392 3306UFF_COV_RADII[74][1]=1.526 3307UFF_COV_RADII[74][2]=1.38 3308UFF_COV_RADII[75][0]=1.372 3309UFF_COV_RADII[75][1]=1.314 3310UFF_COV_RADII[76][0]=1.372 3311UFF_COV_RADII[77][0]=1.371 3312UFF_COV_RADII[78][0]=1.364 3313UFF_COV_RADII[79][0]=1.262 3314UFF_COV_RADII[80][0]=1.34 3315UFF_COV_RADII[81][0]=1.518 3316UFF_COV_RADII[82][0]=1.459 3317UFF_COV_RADII[83][0]=1.512 3318UFF_COV_RADII[84][0]=1.5 3319UFF_COV_RADII[85][0]=1.545 3320UFF_COV_RADII[86][0]=1.42 3321UFF_COV_RADII[87][0]=2.88 3322UFF_COV_RADII[88][0]=2.512 3323UFF_COV_RADII[89][0]=1.983 3324UFF_COV_RADII[90][0]=1.721 3325UFF_COV_RADII[91][0]=1.711 3326UFF_COV_RADII[92][0]=1.684 3327UFF_COV_RADII[93][0]=1.666 3328UFF_COV_RADII[94][0]=1.657 3329UFF_COV_RADII[95][0]=1.66 3330UFF_COV_RADII[96][0]=1.801 3331UFF_COV_RADII[97][0]=1.761 3332UFF_COV_RADII[98][0]=1.75 3333UFF_COV_RADII[99][0]=1.724 3334UFF_COV_RADII[100][0]=1.712 3335UFF_COV_RADII[101][0]=1.689 3336UFF_COV_RADII[102][0]=1.679 3337UFF_COV_RADII[103][0]=1.698 3338 3339UFF_COV_RADII = UFF_COV_RADII/au.ANG 3340 3341 3342UFF_COV_ANGLE = 180.*np.ones((len(PERIODIC_TABLE),5),dtype=float) 3343UFF_COV_ANGLE[1][0]=180.0 3344UFF_COV_ANGLE[1][1]=83.5 3345UFF_COV_ANGLE[2][0]=90.0 3346UFF_COV_ANGLE[3][0]=180.0 3347UFF_COV_ANGLE[4][0]=109.47 3348UFF_COV_ANGLE[5][0]=109.47 3349UFF_COV_ANGLE[5][1]=120.0 3350UFF_COV_ANGLE[6][0]=109.47 3351UFF_COV_ANGLE[6][1]=120.0 3352UFF_COV_ANGLE[6][2]=120.0 3353UFF_COV_ANGLE[6][3]=180.0 3354UFF_COV_ANGLE[7][0]=106.7 3355UFF_COV_ANGLE[7][1]=120.0 3356UFF_COV_ANGLE[7][2]=111.2 3357UFF_COV_ANGLE[7][3]=180.0 3358UFF_COV_ANGLE[8][0]=104.51 3359UFF_COV_ANGLE[8][1]=146.0 3360UFF_COV_ANGLE[8][2]=110.0 3361UFF_COV_ANGLE[8][3]=120.0 3362UFF_COV_ANGLE[8][4]=180.0 3363UFF_COV_ANGLE[9][0]=180.0 3364UFF_COV_ANGLE[10][0]=90.0 3365UFF_COV_ANGLE[11][0]=180.0 3366UFF_COV_ANGLE[12][0]=109.47 3367UFF_COV_ANGLE[13][0]=109.47 3368UFF_COV_ANGLE[14][0]=109.47 3369UFF_COV_ANGLE[15][0]=93.8 3370UFF_COV_ANGLE[15][1]=109.47 3371UFF_COV_ANGLE[15][2]=109.47 3372UFF_COV_ANGLE[16][0]=92.1 3373UFF_COV_ANGLE[16][1]=103.2 3374UFF_COV_ANGLE[16][2]=109.47 3375UFF_COV_ANGLE[16][3]=92.2 3376UFF_COV_ANGLE[16][4]=120.0 3377UFF_COV_ANGLE[17][0]=180.0 3378UFF_COV_ANGLE[18][0]=90.0 3379UFF_COV_ANGLE[19][0]=180.0 3380UFF_COV_ANGLE[20][0]=90.0 3381UFF_COV_ANGLE[21][0]=109.47 3382UFF_COV_ANGLE[22][0]=109.47 3383UFF_COV_ANGLE[22][1]=90.0 3384UFF_COV_ANGLE[23][0]=109.47 3385UFF_COV_ANGLE[24][0]=90.0 3386UFF_COV_ANGLE[25][0]=90.0 3387UFF_COV_ANGLE[26][0]=109.47 3388UFF_COV_ANGLE[26][1]=90.0 3389UFF_COV_ANGLE[27][0]=90.0 3390UFF_COV_ANGLE[28][0]=90.0 3391UFF_COV_ANGLE[29][0]=109.47 3392UFF_COV_ANGLE[30][0]=109.47 3393UFF_COV_ANGLE[31][0]=109.47 3394UFF_COV_ANGLE[32][0]=109.47 3395UFF_COV_ANGLE[33][0]=92.1 3396UFF_COV_ANGLE[34][0]=90.6 3397UFF_COV_ANGLE[35][0]=180.0 3398UFF_COV_ANGLE[36][0]=90.0 3399UFF_COV_ANGLE[37][0]=180.0 3400UFF_COV_ANGLE[38][0]=90.0 3401UFF_COV_ANGLE[39][0]=109.47 3402UFF_COV_ANGLE[40][0]=109.47 3403UFF_COV_ANGLE[41][0]=109.47 3404UFF_COV_ANGLE[42][0]=90.0 3405UFF_COV_ANGLE[42][1]=109.47 3406UFF_COV_ANGLE[43][0]=90.0 3407UFF_COV_ANGLE[44][0]=90.0 3408UFF_COV_ANGLE[45][0]=90.0 3409UFF_COV_ANGLE[46][0]=90.0 3410UFF_COV_ANGLE[47][0]=180.0 3411UFF_COV_ANGLE[48][0]=109.47 3412UFF_COV_ANGLE[49][0]=109.47 3413UFF_COV_ANGLE[50][0]=109.47 3414UFF_COV_ANGLE[51][0]=91.6 3415UFF_COV_ANGLE[52][0]=90.25 3416UFF_COV_ANGLE[53][0]=180.0 3417UFF_COV_ANGLE[54][0]=90.0 3418UFF_COV_ANGLE[55][0]=180.0 3419UFF_COV_ANGLE[56][0]=90.0 3420UFF_COV_ANGLE[57][0]=109.47 3421UFF_COV_ANGLE[58][0]=90.0 3422UFF_COV_ANGLE[59][0]=90.0 3423UFF_COV_ANGLE[60][0]=90.0 3424UFF_COV_ANGLE[61][0]=90.0 3425UFF_COV_ANGLE[62][0]=90.0 3426UFF_COV_ANGLE[63][0]=90.0 3427UFF_COV_ANGLE[64][0]=90.0 3428UFF_COV_ANGLE[65][0]=90.0 3429UFF_COV_ANGLE[66][0]=90.0 3430UFF_COV_ANGLE[67][0]=90.0 3431UFF_COV_ANGLE[68][0]=90.0 3432UFF_COV_ANGLE[69][0]=90.0 3433UFF_COV_ANGLE[70][0]=90.0 3434UFF_COV_ANGLE[71][0]=90.0 3435UFF_COV_ANGLE[72][0]=109.47 3436UFF_COV_ANGLE[73][0]=109.47 3437UFF_COV_ANGLE[74][0]=90.0 3438UFF_COV_ANGLE[74][1]=109.47 3439UFF_COV_ANGLE[74][2]=109.47 3440UFF_COV_ANGLE[75][0]=90.0 3441UFF_COV_ANGLE[75][1]=109.47 3442UFF_COV_ANGLE[76][0]=90.0 3443UFF_COV_ANGLE[77][0]=90.0 3444UFF_COV_ANGLE[78][0]=90.0 3445UFF_COV_ANGLE[79][0]=90.0 3446UFF_COV_ANGLE[80][0]=180.0 3447UFF_COV_ANGLE[81][0]=120.0 3448UFF_COV_ANGLE[82][0]=109.47 3449UFF_COV_ANGLE[83][0]=90.0 3450UFF_COV_ANGLE[84][0]=90.0 3451UFF_COV_ANGLE[85][0]=180.0 3452UFF_COV_ANGLE[86][0]=90.0 3453UFF_COV_ANGLE[87][0]=180.0 3454UFF_COV_ANGLE[88][0]=90.0 3455UFF_COV_ANGLE[89][0]=90.0 3456UFF_COV_ANGLE[90][0]=90.0 3457UFF_COV_ANGLE[91][0]=90.0 3458UFF_COV_ANGLE[92][0]=90.0 3459UFF_COV_ANGLE[93][0]=90.0 3460UFF_COV_ANGLE[94][0]=90.0 3461UFF_COV_ANGLE[95][0]=90.0 3462UFF_COV_ANGLE[96][0]=90.0 3463UFF_COV_ANGLE[97][0]=90.0 3464UFF_COV_ANGLE[98][0]=90.0 3465UFF_COV_ANGLE[99][0]=90.0 3466UFF_COV_ANGLE[100][0]=90.0 3467UFF_COV_ANGLE[101][0]=90.0 3468UFF_COV_ANGLE[102][0]=90.0 3469UFF_COV_ANGLE[103][0]=90.0 3470 3471UFF_MAX_COORDINATION = np.zeros(len(PERIODIC_TABLE),dtype=int) 3472UFF_MAX_COORDINATION[1] = 1 3473UFF_MAX_COORDINATION[2] = 4 3474UFF_MAX_COORDINATION[3] = 1 3475UFF_MAX_COORDINATION[4] = 4 3476UFF_MAX_COORDINATION[5] = 4 3477UFF_MAX_COORDINATION[6] = 4 3478UFF_MAX_COORDINATION[7] = 4 3479UFF_MAX_COORDINATION[8] = 2 3480UFF_MAX_COORDINATION[9] = 1 3481UFF_MAX_COORDINATION[10] = 4 3482UFF_MAX_COORDINATION[11] = 1 3483UFF_MAX_COORDINATION[12] = 4 3484UFF_MAX_COORDINATION[13] = 4 3485UFF_MAX_COORDINATION[14] = 4 3486UFF_MAX_COORDINATION[15] = 4 3487UFF_MAX_COORDINATION[16] = 4 3488UFF_MAX_COORDINATION[17] = 1 3489UFF_MAX_COORDINATION[18] = 4 3490UFF_MAX_COORDINATION[19] = 1 3491UFF_MAX_COORDINATION[20] = 6 3492UFF_MAX_COORDINATION[21] = 4 3493UFF_MAX_COORDINATION[22] = 6 3494UFF_MAX_COORDINATION[23] = 4 3495UFF_MAX_COORDINATION[24] = 6 3496UFF_MAX_COORDINATION[25] = 6 3497UFF_MAX_COORDINATION[26] = 6 3498UFF_MAX_COORDINATION[27] = 6 3499UFF_MAX_COORDINATION[28] = 4 3500UFF_MAX_COORDINATION[29] = 4 3501UFF_MAX_COORDINATION[30] = 4 3502UFF_MAX_COORDINATION[31] = 4 3503UFF_MAX_COORDINATION[32] = 4 3504UFF_MAX_COORDINATION[33] = 4 3505UFF_MAX_COORDINATION[34] = 4 3506UFF_MAX_COORDINATION[35] = 1 3507UFF_MAX_COORDINATION[36] = 4 3508UFF_MAX_COORDINATION[37] = 1 3509UFF_MAX_COORDINATION[38] = 6 3510UFF_MAX_COORDINATION[39] = 4 3511UFF_MAX_COORDINATION[40] = 4 3512UFF_MAX_COORDINATION[41] = 4 3513UFF_MAX_COORDINATION[42] = 6 3514UFF_MAX_COORDINATION[43] = 6 3515UFF_MAX_COORDINATION[44] = 6 3516UFF_MAX_COORDINATION[45] = 6 3517UFF_MAX_COORDINATION[46] = 4 3518UFF_MAX_COORDINATION[47] = 2 3519UFF_MAX_COORDINATION[48] = 4 3520UFF_MAX_COORDINATION[49] = 4 3521UFF_MAX_COORDINATION[50] = 4 3522UFF_MAX_COORDINATION[51] = 4 3523UFF_MAX_COORDINATION[52] = 4 3524UFF_MAX_COORDINATION[53] = 1 3525UFF_MAX_COORDINATION[54] = 4 3526UFF_MAX_COORDINATION[55] = 1 3527UFF_MAX_COORDINATION[56] = 6 3528UFF_MAX_COORDINATION[72] = 4 3529UFF_MAX_COORDINATION[73] = 4 3530UFF_MAX_COORDINATION[74] = 6 3531UFF_MAX_COORDINATION[75] = 6 3532UFF_MAX_COORDINATION[76] = 6 3533UFF_MAX_COORDINATION[77] = 6 3534UFF_MAX_COORDINATION[78] = 4 3535UFF_MAX_COORDINATION[79] = 4 3536UFF_MAX_COORDINATION[80] = 2 3537UFF_MAX_COORDINATION[81] = 4 3538UFF_MAX_COORDINATION[82] = 4 3539UFF_MAX_COORDINATION[83] = 3 3540UFF_MAX_COORDINATION[84] = 4 3541UFF_MAX_COORDINATION[85] = 1 3542UFF_MAX_COORDINATION[86] = 4 3543UFF_MAX_COORDINATION[87] = 1 3544UFF_MAX_COORDINATION[88] = 6 3545UFF_MAX_COORDINATION[57] = 4 3546UFF_MAX_COORDINATION[58] = 6 3547UFF_MAX_COORDINATION[59] = 6 3548UFF_MAX_COORDINATION[60] = 6 3549UFF_MAX_COORDINATION[61] = 6 3550UFF_MAX_COORDINATION[62] = 6 3551UFF_MAX_COORDINATION[63] = 6 3552UFF_MAX_COORDINATION[64] = 6 3553UFF_MAX_COORDINATION[65] = 6 3554UFF_MAX_COORDINATION[66] = 6 3555UFF_MAX_COORDINATION[67] = 6 3556UFF_MAX_COORDINATION[68] = 6 3557UFF_MAX_COORDINATION[69] = 6 3558UFF_MAX_COORDINATION[70] = 6 3559UFF_MAX_COORDINATION[71] = 6 3560UFF_MAX_COORDINATION[89] = 6 3561UFF_MAX_COORDINATION[90] = 6 3562UFF_MAX_COORDINATION[91] = 6 3563UFF_MAX_COORDINATION[92] = 6 3564UFF_MAX_COORDINATION[93] = 6 3565UFF_MAX_COORDINATION[94] = 6 3566UFF_MAX_COORDINATION[95] = 6 3567UFF_MAX_COORDINATION[96] = 6 3568UFF_MAX_COORDINATION[97] = 6 3569UFF_MAX_COORDINATION[98] = 6 3570UFF_MAX_COORDINATION[99] = 6 3571UFF_MAX_COORDINATION[100] = 6 3572UFF_MAX_COORDINATION[101] = 6 3573UFF_MAX_COORDINATION[102] = 6 3574UFF_MAX_COORDINATION[103] = 6 3575 3576# chemical blocks 3577# 0: H 3578# 1: CNOPS+Se 3579# 2: halogens 3580# 3: alkali metals 3581# 4: alkaline earth metals 3582# 5: transition metals 3583# 6: post-transition metals 3584# 7: metalloids 3585# 8: lanthanides 3586# 9: actinides 3587# 10: noble gases 3588CHEMICAL_BLOCKS_NAMES = ['H','CNOPSSe','halogens','alkali','alkaline','transition_metals','post_metals','metalloids','lanthanides','actinides','noble gases'] 3589CHEMICAL_BLOCKS_NAMES = [b.strip().upper() for b in CHEMICAL_BLOCKS_NAMES] 3590 3591CHEMICAL_BLOCKS = -np.ones(len(PERIODIC_TABLE)+1,dtype=int) 3592CHEMICAL_BLOCKS[1] = 0 3593CHEMICAL_BLOCKS[2] = 10 3594CHEMICAL_BLOCKS[3] = 3 3595CHEMICAL_BLOCKS[4] = 4 3596CHEMICAL_BLOCKS[5] = 7 3597CHEMICAL_BLOCKS[6] = 1 3598CHEMICAL_BLOCKS[7] = 1 3599CHEMICAL_BLOCKS[8] = 1 3600CHEMICAL_BLOCKS[9] = 2 3601CHEMICAL_BLOCKS[10] = 10 3602CHEMICAL_BLOCKS[11] = 3 3603CHEMICAL_BLOCKS[12] = 4 3604CHEMICAL_BLOCKS[13] = 6 3605CHEMICAL_BLOCKS[14] = 7 3606CHEMICAL_BLOCKS[15] = 1 3607CHEMICAL_BLOCKS[16] = 1 3608CHEMICAL_BLOCKS[17] = 2 3609CHEMICAL_BLOCKS[18] = 10 3610CHEMICAL_BLOCKS[19] = 3 3611CHEMICAL_BLOCKS[20] = 4 3612CHEMICAL_BLOCKS[21] = 5 3613CHEMICAL_BLOCKS[22] = 5 3614CHEMICAL_BLOCKS[23] = 5 3615CHEMICAL_BLOCKS[24] = 5 3616CHEMICAL_BLOCKS[25] = 5 3617CHEMICAL_BLOCKS[26] = 5 3618CHEMICAL_BLOCKS[27] = 5 3619CHEMICAL_BLOCKS[28] = 5 3620CHEMICAL_BLOCKS[29] = 5 3621CHEMICAL_BLOCKS[30] = 5 3622CHEMICAL_BLOCKS[31] = 6 3623CHEMICAL_BLOCKS[32] = 7 3624CHEMICAL_BLOCKS[33] = 7 3625CHEMICAL_BLOCKS[34] = 1 3626CHEMICAL_BLOCKS[35] = 2 3627CHEMICAL_BLOCKS[36] = 10 3628CHEMICAL_BLOCKS[37] = 3 3629CHEMICAL_BLOCKS[38] = 4 3630CHEMICAL_BLOCKS[39] = 5 3631CHEMICAL_BLOCKS[40] = 5 3632CHEMICAL_BLOCKS[41] = 5 3633CHEMICAL_BLOCKS[42] = 5 3634CHEMICAL_BLOCKS[43] = 5 3635CHEMICAL_BLOCKS[44] = 5 3636CHEMICAL_BLOCKS[45] = 5 3637CHEMICAL_BLOCKS[46] = 5 3638CHEMICAL_BLOCKS[47] = 5 3639CHEMICAL_BLOCKS[48] = 5 3640CHEMICAL_BLOCKS[49] = 6 3641CHEMICAL_BLOCKS[50] = 6 3642CHEMICAL_BLOCKS[51] = 7 3643CHEMICAL_BLOCKS[52] = 7 3644CHEMICAL_BLOCKS[53] = 2 3645CHEMICAL_BLOCKS[54] = 10 3646CHEMICAL_BLOCKS[55] = 3 3647CHEMICAL_BLOCKS[56] = 4 3648CHEMICAL_BLOCKS[57] = 8 3649CHEMICAL_BLOCKS[58] = 8 3650CHEMICAL_BLOCKS[59] = 8 3651CHEMICAL_BLOCKS[60] = 8 3652CHEMICAL_BLOCKS[61] = 8 3653CHEMICAL_BLOCKS[62] = 8 3654CHEMICAL_BLOCKS[63] = 8 3655CHEMICAL_BLOCKS[64] = 8 3656CHEMICAL_BLOCKS[65] = 8 3657CHEMICAL_BLOCKS[66] = 8 3658CHEMICAL_BLOCKS[67] = 8 3659CHEMICAL_BLOCKS[68] = 8 3660CHEMICAL_BLOCKS[69] = 8 3661CHEMICAL_BLOCKS[70] = 8 3662CHEMICAL_BLOCKS[71] = 8 3663CHEMICAL_BLOCKS[72] = 5 3664CHEMICAL_BLOCKS[73] = 5 3665CHEMICAL_BLOCKS[74] = 5 3666CHEMICAL_BLOCKS[75] = 5 3667CHEMICAL_BLOCKS[76] = 5 3668CHEMICAL_BLOCKS[77] = 5 3669CHEMICAL_BLOCKS[78] = 5 3670CHEMICAL_BLOCKS[79] = 5 3671CHEMICAL_BLOCKS[80] = 5 3672CHEMICAL_BLOCKS[81] = 6 3673CHEMICAL_BLOCKS[82] = 6 3674CHEMICAL_BLOCKS[83] = 6 3675CHEMICAL_BLOCKS[84] = 6 3676CHEMICAL_BLOCKS[85] = 2 3677CHEMICAL_BLOCKS[86] = 10 3678CHEMICAL_BLOCKS[87] = 3 3679CHEMICAL_BLOCKS[88] = 4 3680CHEMICAL_BLOCKS[89] = 9 3681CHEMICAL_BLOCKS[90] = 9 3682CHEMICAL_BLOCKS[91] = 9 3683CHEMICAL_BLOCKS[92] = 9 3684CHEMICAL_BLOCKS[93] = 9 3685CHEMICAL_BLOCKS[94] = 9 3686CHEMICAL_BLOCKS[95] = 9 3687CHEMICAL_BLOCKS[96] = 9 3688CHEMICAL_BLOCKS[97] = 9 3689CHEMICAL_BLOCKS[98] = 9 3690CHEMICAL_BLOCKS[99] = 9 3691CHEMICAL_BLOCKS[100] = 9 3692CHEMICAL_BLOCKS[101] = 9 3693CHEMICAL_BLOCKS[102] = 9 3694CHEMICAL_BLOCKS[103] = 9 3695CHEMICAL_BLOCKS[104] = 5 3696CHEMICAL_BLOCKS[105] = 5 3697CHEMICAL_BLOCKS[106] = 5 3698CHEMICAL_BLOCKS[107] = 5 3699CHEMICAL_BLOCKS[108] = 5 3700CHEMICAL_BLOCKS[109] = 5 3701CHEMICAL_BLOCKS[110] = 5 3702CHEMICAL_BLOCKS[111] = 5 3703CHEMICAL_BLOCKS[112] = 5 3704CHEMICAL_BLOCKS[113] = 6 3705CHEMICAL_BLOCKS[114] = 6 3706CHEMICAL_BLOCKS[115] = 6 3707CHEMICAL_BLOCKS[116] = 6 3708CHEMICAL_BLOCKS[117] = 2 3709CHEMICAL_BLOCKS[118] = 10 3710 3711 3712CHEMICAL_PROPERTIES = { 3713 "ATOMIC_NUMBER": [i for i in range(len(PERIODIC_TABLE))], 3714 "ATOMIC_MASSES": ATOMIC_MASSES, 3715 "EL_STRUCT": EL_STRUCT, 3716 "VALENCE_STRUCTURE": VALENCE_STRUCTURE, 3717 "VALENCE_ELECTRONS": VALENCE_ELECTRONS, 3718 "D3_ELECTRONEGATIVITIES": D3_ELECTRONEGATIVITIES, 3719 "D3_HARDNESSES": D3_HARDNESSES, 3720 "D3_KAPPA": D3_KAPPA, 3721 "D3_VDW_RADII": D3_VDW_RADII, 3722 "D3_COV_RADII": D3_COV_RADII, 3723 "VDW_RADII": VDW_RADII, 3724 "C6_FREE": C6_FREE, 3725 "POLARIZABILITIES": POLARIZABILITIES, 3726 "PAULING_ELECTRONEGATIVITY": PAULING_ELECTRONEGATIVITY, 3727 "SJS_COORDINATES": SJS_COORDINATES, 3728 "ATOMIC_IONIZATION_ENERGY": ATOMIC_IONIZATION_ENERGY, 3729 "ATOMIC_ELECTRON_AFFINITY": ATOMIC_ELECTRON_AFFINITY, 3730 "GTO_EXPONENTS": GTO_EXPONENTS, 3731 "MULTIPLICITY": MULTIPLICITIES, 3732 "OXIDATION_STATES": OXIDATION_STATES, 3733}
PERIODIC_TABLE_STR =
'\nH He\nLi Be B C N O F Ne\nNa Mg Al Si P S Cl Ar\nK Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr\nRb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe\nCs 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\nFr 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\n'
PERIODIC_TABLE =
['Dummy', 'H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', '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', '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']
PERIODIC_TABLE_REV_IDX =
{'Dummy': 0, 'H': 1, 'He': 2, 'Li': 3, 'Be': 4, 'B': 5, 'C': 6, 'N': 7, 'O': 8, 'F': 9, 'Ne': 10, 'Na': 11, 'Mg': 12, 'Al': 13, 'Si': 14, 'P': 15, 'S': 16, 'Cl': 17, 'Ar': 18, 'K': 19, 'Ca': 20, 'Sc': 21, 'Ti': 22, 'V': 23, 'Cr': 24, 'Mn': 25, 'Fe': 26, 'Co': 27, 'Ni': 28, 'Cu': 29, 'Zn': 30, 'Ga': 31, 'Ge': 32, 'As': 33, 'Se': 34, 'Br': 35, 'Kr': 36, 'Rb': 37, 'Sr': 38, 'Y': 39, 'Zr': 40, 'Nb': 41, 'Mo': 42, 'Tc': 43, 'Ru': 44, 'Rh': 45, 'Pd': 46, 'Ag': 47, 'Cd': 48, 'In': 49, 'Sn': 50, 'Sb': 51, 'Te': 52, 'I': 53, 'Xe': 54, 'Cs': 55, 'Ba': 56, 'La': 57, 'Ce': 58, 'Pr': 59, 'Nd': 60, 'Pm': 61, 'Sm': 62, 'Eu': 63, 'Gd': 64, 'Tb': 65, 'Dy': 66, 'Ho': 67, 'Er': 68, 'Tm': 69, 'Yb': 70, 'Lu': 71, 'Hf': 72, 'Ta': 73, 'W': 74, 'Re': 75, 'Os': 76, 'Ir': 77, 'Pt': 78, 'Au': 79, 'Hg': 80, 'Tl': 81, 'Pb': 82, 'Bi': 83, 'Po': 84, 'At': 85, 'Rn': 86, 'Fr': 87, 'Ra': 88, 'Ac': 89, 'Th': 90, 'Pa': 91, 'U': 92, 'Np': 93, 'Pu': 94, 'Am': 95, 'Cm': 96, 'Bk': 97, 'Cf': 98, 'Es': 99, 'Fm': 100, 'Md': 101, 'No': 102, 'Lr': 103, 'Rf': 104, 'Db': 105, 'Sg': 106, 'Bh': 107, 'Hs': 108, 'Mt': 109, 'Ds': 110, 'Rg': 111, 'Cn': 112, 'Nh': 113, 'Fl': 114, 'Mc': 115, 'Lv': 116, 'Ts': 117, 'Og': 118}
PERIODIC_COORDINATES =
array([[ 0, 0],
[ 1, 1],
[ 1, 32],
[ 2, 1],
[ 2, 2],
[ 2, 27],
[ 2, 28],
[ 2, 29],
[ 2, 30],
[ 2, 31],
[ 2, 32],
[ 3, 1],
[ 3, 2],
[ 3, 27],
[ 3, 28],
[ 3, 29],
[ 3, 30],
[ 3, 31],
[ 3, 32],
[ 4, 1],
[ 4, 2],
[ 4, 17],
[ 4, 18],
[ 4, 19],
[ 4, 20],
[ 4, 21],
[ 4, 22],
[ 4, 23],
[ 4, 24],
[ 4, 25],
[ 4, 26],
[ 4, 27],
[ 4, 28],
[ 4, 29],
[ 4, 30],
[ 4, 31],
[ 4, 32],
[ 5, 1],
[ 5, 2],
[ 5, 17],
[ 5, 18],
[ 5, 19],
[ 5, 20],
[ 5, 21],
[ 5, 22],
[ 5, 23],
[ 5, 24],
[ 5, 25],
[ 5, 26],
[ 5, 27],
[ 5, 28],
[ 5, 29],
[ 5, 30],
[ 5, 31],
[ 5, 32],
[ 6, 1],
[ 6, 2],
[ 6, 3],
[ 6, 4],
[ 6, 5],
[ 6, 6],
[ 6, 7],
[ 6, 8],
[ 6, 9],
[ 6, 10],
[ 6, 11],
[ 6, 12],
[ 6, 13],
[ 6, 14],
[ 6, 15],
[ 6, 16],
[ 6, 17],
[ 6, 18],
[ 6, 19],
[ 6, 20],
[ 6, 21],
[ 6, 22],
[ 6, 23],
[ 6, 24],
[ 6, 25],
[ 6, 26],
[ 6, 27],
[ 6, 28],
[ 6, 29],
[ 6, 30],
[ 6, 31],
[ 6, 32],
[ 7, 1],
[ 7, 2],
[ 7, 3],
[ 7, 4],
[ 7, 5],
[ 7, 6],
[ 7, 7],
[ 7, 8],
[ 7, 9],
[ 7, 10],
[ 7, 11],
[ 7, 12],
[ 7, 13],
[ 7, 14],
[ 7, 15],
[ 7, 16],
[ 7, 17],
[ 7, 18],
[ 7, 19],
[ 7, 20],
[ 7, 21],
[ 7, 22],
[ 7, 23],
[ 7, 24],
[ 7, 25],
[ 7, 26],
[ 7, 27],
[ 7, 28],
[ 7, 29],
[ 7, 30],
[ 7, 31],
[ 7, 32]])
ATOMIC_MASSES =
array([ 0. , 1.008 , 4.002602 , 6.94 ,
9.0121831 , 10.81 , 12.011 , 14.007 ,
15.999 , 18.99840316, 20.1797 , 22.98976928,
24.305 , 26.9815385 , 28.085 , 30.973762 ,
32.06 , 35.45 , 39.948 , 39.0983 ,
40.078 , 44.955908 , 47.867 , 50.9415 ,
51.9961 , 54.938044 , 55.845 , 58.933194 ,
58.6934 , 63.546 , 65.38 , 69.723 ,
72.63 , 74.921595 , 78.971 , 79.904 ,
83.798 , 85.4678 , 87.62 , 88.90584 ,
91.224 , 92.90637 , 95.95 , 97.90721 ,
101.07 , 102.9055 , 106.42 , 107.8682 ,
112.414 , 114.818 , 118.71 , 121.76 ,
127.6 , 126.90447 , 131.293 , 132.90545196,
137.327 , 138.90547 , 140.116 , 140.90766 ,
144.242 , 144.91276 , 150.36 , 151.964 ,
157.25 , 158.92535 , 162.5 , 164.93033 ,
167.259 , 168.93422 , 173.054 , 174.9668 ,
178.49 , 180.94788 , 183.84 , 186.207 ,
190.23 , 192.217 , 195.084 , 196.966569 ,
200.592 , 204.38 , 207.2 , 208.9804 ,
208.98243 , 209.98715 , 222.01758 , 223.01974 ,
226.02541 , 227.02775 , 232.0377 , 231.03588 ,
238.02891 , 237.04817 , 244.06421 , 243.06138 ,
247.07035 , 247.07031 , 251.07959 , 252.083 ,
257.09511 , 258.09843 , 259.101 , 262.11 ,
267.122 , 268.126 , 271.134 , 270.133 ,
269.1338 , 278.156 , 281.165 , 281.166 ,
285.177 , 286.182 , 289.19 , 289.194 ,
293.204 , 293.208 , 294.214 ])
COV_RADII =
array([1.88972613, 0.5858151 , 0.52912332, 2.41884944, 1.81413708,
1.58736995, 1.43619186, 1.34170555, 1.24721924, 1.07714389,
1.09604115, 3.13694537, 2.66451384, 2.28656861, 2.097596 ,
2.02200696, 1.98421243, 1.92752065, 2.0031097 , 3.83614404,
3.32591799, 3.21253442, 3.0235618 , 2.89128098, 2.62671932,
2.62671932, 2.49443849, 2.38105492, 2.3432604 , 2.49443849,
2.30546588, 2.30546588, 2.26767135, 2.24877409, 2.26767135,
2.26767135, 2.19208231, 4.15739748, 3.68496595, 3.59047964,
3.30702072, 3.09915085, 2.91017824, 2.77789741, 2.75900015,
2.6834111 , 2.62671932, 2.74010289, 2.72120562, 2.6834111 ,
2.62671932, 2.62671932, 2.60782206, 2.62671932, 2.64561658,
4.61093175, 4.06291117, 3.91173308, 3.8550413 , 3.8550413 ,
3.79834952, 3.76055499, 3.74165773, 3.74165773, 3.70386321,
3.66606869, 3.62827417, 3.62827417, 3.57158238, 3.59047964,
3.53378786, 3.53378786, 3.30702072, 3.21253442, 3.06135633,
2.85348645, 2.72120562, 2.66451384, 2.57002753, 2.57002753,
2.49443849, 2.74010289, 2.75900015, 2.79679467, 2.64561658,
2.83458919, 2.83458919, 4.91328793, 4.17629474, 4.06291117,
3.89283582, 3.77945226, 3.70386321, 3.59047964, 3.53378786,
3.40150703, 3.19363716, 3.17473989, 3.17473989, 3.11804811,
3.15584263, 3.2692262 , 3.32591799, 3.04245907, 2.96687002,
2.81569193, 2.70230836, 2.66451384, 2.53223301, 2.4377467 ,
2.41884944, 2.28656861, 2.30546588, 2.57002753, 2.70230836,
3.06135633, 3.30702072, 3.11804811, 2.96687002, 1.88972613])
EL_STRUCT =
array([[ 0, 0, 0, ..., 0, 0, 0],
[ 1, 0, 0, ..., 0, 0, 0],
[ 2, 0, 0, ..., 0, 0, 0],
...,
[ 2, 2, 6, ..., 14, 10, 4],
[ 2, 2, 6, ..., 14, 10, 5],
[ 2, 2, 6, ..., 14, 10, 6]], shape=(119, 19))
VALENCE_STRUCTURE =
array([[ 0.25, 0.25, 0.25, 0.25],
[ 1. , 0. , 0. , 0. ],
[ 2. , 0. , 0. , 0. ],
[ 1. , 0. , 0. , 0. ],
[ 2. , 0. , 0. , 0. ],
[ 2. , 1. , 0. , 0. ],
[ 2. , 2. , 0. , 0. ],
[ 2. , 3. , 0. , 0. ],
[ 2. , 4. , 0. , 0. ],
[ 2. , 5. , 0. , 0. ],
[ 2. , 6. , 0. , 0. ],
[ 1. , 0. , 0. , 0. ],
[ 2. , 0. , 0. , 0. ],
[ 2. , 1. , 0. , 0. ],
[ 2. , 2. , 0. , 0. ],
[ 2. , 3. , 0. , 0. ],
[ 2. , 4. , 0. , 0. ],
[ 2. , 5. , 0. , 0. ],
[ 2. , 6. , 0. , 0. ],
[ 1. , 0. , 0. , 0. ],
[ 2. , 0. , 0. , 0. ],
[ 2. , 0. , 1. , 0. ],
[ 2. , 0. , 2. , 0. ],
[ 2. , 0. , 3. , 0. ],
[ 1. , 0. , 5. , 0. ],
[ 2. , 0. , 5. , 0. ],
[ 2. , 0. , 6. , 0. ],
[ 2. , 0. , 7. , 0. ],
[ 2. , 0. , 8. , 0. ],
[ 1. , 0. , 10. , 0. ],
[ 2. , 0. , 10. , 0. ],
[ 2. , 1. , 10. , 0. ],
[ 2. , 2. , 10. , 0. ],
[ 2. , 3. , 10. , 0. ],
[ 2. , 4. , 10. , 0. ],
[ 2. , 5. , 10. , 0. ],
[ 2. , 6. , 10. , 0. ],
[ 1. , 0. , 0. , 0. ],
[ 2. , 0. , 0. , 0. ],
[ 2. , 0. , 1. , 0. ],
[ 2. , 0. , 2. , 0. ],
[ 1. , 0. , 4. , 0. ],
[ 1. , 0. , 5. , 0. ],
[ 2. , 0. , 5. , 0. ],
[ 1. , 0. , 7. , 0. ],
[ 1. , 0. , 8. , 0. ],
[ 0. , 0. , 10. , 0. ],
[ 1. , 0. , 10. , 0. ],
[ 2. , 0. , 10. , 0. ],
[ 2. , 1. , 10. , 0. ],
[ 2. , 2. , 10. , 0. ],
[ 2. , 3. , 10. , 0. ],
[ 2. , 4. , 10. , 0. ],
[ 2. , 5. , 10. , 0. ],
[ 2. , 6. , 10. , 0. ],
[ 1. , 0. , 0. , 0. ],
[ 2. , 0. , 0. , 0. ],
[ 2. , 0. , 1. , 0. ],
[ 2. , 0. , 1. , 1. ],
[ 2. , 0. , 0. , 3. ],
[ 2. , 0. , 0. , 4. ],
[ 2. , 0. , 0. , 5. ],
[ 2. , 0. , 0. , 6. ],
[ 2. , 0. , 0. , 7. ],
[ 2. , 0. , 1. , 7. ],
[ 2. , 0. , 0. , 9. ],
[ 2. , 0. , 0. , 10. ],
[ 2. , 0. , 0. , 11. ],
[ 2. , 0. , 0. , 12. ],
[ 2. , 0. , 0. , 13. ],
[ 2. , 0. , 0. , 14. ],
[ 2. , 0. , 1. , 14. ],
[ 2. , 0. , 2. , 14. ],
[ 2. , 0. , 3. , 14. ],
[ 2. , 0. , 4. , 14. ],
[ 2. , 0. , 5. , 14. ],
[ 2. , 0. , 6. , 14. ],
[ 2. , 0. , 7. , 14. ],
[ 1. , 0. , 9. , 14. ],
[ 1. , 0. , 10. , 14. ],
[ 2. , 0. , 10. , 14. ],
[ 2. , 1. , 10. , 14. ],
[ 2. , 2. , 10. , 14. ],
[ 2. , 3. , 10. , 14. ],
[ 2. , 4. , 10. , 14. ],
[ 2. , 5. , 10. , 14. ],
[ 2. , 6. , 10. , 14. ],
[ 1. , 0. , 0. , 0. ],
[ 2. , 0. , 0. , 0. ],
[ 2. , 0. , 1. , 0. ],
[ 2. , 0. , 2. , 0. ],
[ 2. , 0. , 1. , 2. ],
[ 2. , 0. , 1. , 3. ],
[ 2. , 0. , 1. , 4. ],
[ 2. , 0. , 0. , 6. ],
[ 2. , 0. , 0. , 7. ],
[ 2. , 0. , 1. , 7. ],
[ 2. , 0. , 0. , 9. ],
[ 2. , 0. , 0. , 10. ],
[ 2. , 0. , 0. , 11. ],
[ 2. , 0. , 0. , 12. ],
[ 2. , 0. , 0. , 13. ],
[ 2. , 0. , 0. , 14. ],
[ 2. , 1. , 0. , 14. ],
[ 2. , 0. , 2. , 14. ],
[ 2. , 0. , 3. , 14. ],
[ 2. , 0. , 4. , 14. ],
[ 2. , 0. , 5. , 14. ],
[ 2. , 0. , 6. , 14. ],
[ 2. , 0. , 7. , 14. ],
[ 2. , 0. , 8. , 14. ],
[ 2. , 0. , 9. , 14. ],
[ 2. , 0. , 10. , 14. ],
[ 2. , 1. , 10. , 14. ],
[ 2. , 2. , 10. , 14. ],
[ 2. , 3. , 10. , 14. ],
[ 2. , 4. , 10. , 14. ],
[ 2. , 5. , 10. , 14. ],
[ 2. , 6. , 10. , 14. ]])
VALENCE_ELECTRONS =
array([ 1., 1., 2., 1., 2., 3., 4., 5., 6., 7., 8., 1., 2.,
3., 4., 5., 6., 7., 8., 1., 2., 3., 4., 5., 6., 7.,
8., 9., 10., 11., 12., 13., 14., 15., 16., 17., 18., 1., 2.,
3., 4., 5., 6., 7., 8., 9., 10., 11., 12., 13., 14., 15.,
16., 17., 18., 1., 2., 3., 4., 5., 6., 7., 8., 9., 10.,
11., 12., 13., 14., 15., 16., 17., 18., 19., 20., 21., 22., 23.,
24., 25., 26., 27., 28., 29., 30., 31., 32., 1., 2., 3., 4.,
5., 6., 7., 8., 9., 10., 11., 12., 13., 14., 15., 16., 17.,
18., 19., 20., 21., 22., 23., 24., 25., 26., 27., 28., 29., 30.,
31., 32.])
VALENCE_STRUCTURE_FULL =
array([[[0, 0, 0, ..., 0, 0, 0],
[0, 0, 0, ..., 0, 0, 0]],
[[1, 0, 0, ..., 0, 0, 0],
[0, 0, 0, ..., 0, 0, 0]],
[[1, 0, 0, ..., 0, 0, 0],
[1, 0, 0, ..., 0, 0, 0]],
...,
[[0, 0, 0, ..., 0, 0, 0],
[0, 0, 0, ..., 0, 0, 0]],
[[0, 0, 0, ..., 0, 0, 0],
[0, 0, 0, ..., 0, 0, 0]],
[[0, 0, 0, ..., 0, 0, 0],
[0, 0, 0, ..., 0, 0, 0]]], shape=(119, 2, 9))
D3_ELECTRONEGATIVITIES =
array([1. , 1.23695041, 1.26590957, 0.54341808, 0.99666991,
1.26691604, 1.40028282, 1.55819364, 1.5686644 , 1.57540015,
1.15056627, 0.5593622 , 0.72373742, 1.12910844, 1.1230684 ,
1.52672442, 1.40768172, 1.48154584, 1.31062963, 0.4037414 ,
0.75442607, 0.76482096, 0.98457281, 0.96702598, 1.05266584,
0.93274875, 1.04025281, 0.92738624, 1.0741921 , 1.07900668,
1.04712861, 1.15018618, 1.15388455, 1.36313743, 1.36485106,
1.39801837, 1.18695346, 0.3627387 , 0.58797255, 0.71961946,
0.96158233, 0.89585296, 0.81360499, 1.00794665, 0.92613682,
1.09152285, 1.1490707 , 1.13508911, 1.08853785, 1.11005982,
1.12452195, 1.21642129, 1.36507125, 1.4034 , 1.16653482,
0.34125098, 0.58884173, 0.68441115, 0.56999999, 0.56999999,
0.56999999, 0.56999999, 0.56999999, 0.56999999, 0.56999999,
0.56999999, 0.56999999, 0.56999999, 0.56999999, 0.56999999,
0.56999999, 0.56999999, 0.87936784, 1.02761808, 0.93297476,
1.10172128, 0.97350071, 1.16695666, 1.23997927, 1.18464453,
1.14191734, 1.12334192, 1.01485321, 1.12950808, 1.30804834,
1.33689961, 1.27465977, 1. ])
D3_HARDNESSES =
array([10. , -0.35015861, 1.04121227, 0.09281243, 0.0941238 ,
0.26629137, 0.19408787, 0.05317918, 0.03151644, 0.32275132,
1.30996037, 0.2420651 , 0.04147733, 0.11634126, 0.13155266,
0.1535065 , 0.15250997, 0.17523529, 0.2877445 , 0.42937314,
0.01896455, 0.07179178, -0.01121381, -0.0309337 , 0.02716319,
-0.01843812, -0.15270393, -0.09192645, -0.13418723, -0.09861139,
0.18338109, 0.08299615, 0.11370033, 0.19005278, 0.10980677,
0.12327841, 0.25345554, 0.58615231, 0.16093861, 0.0454853 ,
-0.02478645, 0.01909943, 0.01402541, -0.03595279, 0.01137752,
-0.03697213, 0.08009416, 0.02274892, 0.12801822, -0.02078702,
0.05284319, 0.0758119 , 0.09663758, 0.09547417, 0.07803344,
0.64913257, 0.15348654, 0.05054344, 0.11 , 0.11 ,
0.11 , 0.11 , 0.11 , 0.11 , 0.11 ,
0.11 , 0.11 , 0.11 , 0.11 , 0.11 ,
0.11 , 0.11 , -0.02786741, 0.01057858, -0.03892226,
-0.04574364, -0.0387408 , -0.03782372, -0.07046855, 0.09546597,
0.21953269, 0.02522348, 0.1526305 , 0.08042611, 0.01878626,
0.08715453, 0.10500484, 10. ])
D3_KAPPA =
array([ 0. , 0.0491611 , 0.10937243, -0.12349591, -0.02665108,
-0.02631658, 0.06005196, 0.09279548, 0.11689703, 0.15704746,
0.07987901, -0.10002962, -0.07712863, -0.02170561, -0.04964052,
0.14250599, 0.0712666 , 0.1368275 , 0.14877121, -0.10219289,
-0.08979338, -0.08273597, -0.01754829, -0.0276546 , -0.02558926,
-0.08010286, -0.04163215, -0.09369631, -0.03774117, -0.05759708,
0.02431998, -0.0105627 , -0.02692862, 0.07657769, 0.06561608,
0.08006749, 0.141392 , -0.05351029, -0.06701705, -0.07377246,
-0.02927768, -0.03867291, -0.06929825, -0.04485293, -0.04800824,
-0.01484022, 0.07917502, 0.06619243, 0.02434095, -0.01505548,
-0.03030768, 0.01418235, 0.08953411, 0.08967527, 0.07277771,
-0.02129476, -0.06188828, -0.06568203, -0.11 , -0.11 ,
-0.11 , -0.11 , -0.11 , -0.11 , -0.11 ,
-0.11 , -0.11 , -0.11 , -0.11 , -0.11 ,
-0.11 , -0.11 , -0.03585873, -0.031324 , -0.05902379,
-0.02827592, -0.0760626 , -0.02123839, 0.03814822, 0.02146834,
0.01580538, -0.00894298, -0.05864876, -0.01817842, 0.07721851,
0.07936083, 0.05849285, 0. ])
D3_VDW_RADII =
array([1. , 0.55159092, 0.66205886, 0.90529132, 1.51710827,
2.86070364, 1.88862966, 1.3225029 , 1.23166285, 1.77503721,
1.11955204, 1.28263182, 1.22344336, 1.70936266, 1.54075036,
1.38200579, 2.18849322, 1.36779065, 1.27039703, 1.64466502,
1.58859404, 1.65357953, 1.50021521, 1.30104175, 1.46301827,
1.32928147, 1.02766713, 1.02291377, 0.94343886, 1.14881311,
1.47080755, 1.76901636, 1.98724061, 2.41244711, 2.26739524,
2.95378999, 1.20807752, 1.65941046, 1.6273388 , 1.61344972,
1.63220728, 1.60899928, 1.43501286, 1.54559205, 1.32663678,
1.37644152, 1.36051851, 1.23395526, 1.65734544, 1.5389524 ,
1.97542736, 1.97636542, 2.05432381, 3.80138135, 1.43893803,
1.75505957, 1.59815118, 1.76401732, 1.63999999, 1.63999999,
1.63999999, 1.63999999, 1.63999999, 1.63999999, 1.63999999,
1.63999999, 1.63999999, 1.63999999, 1.63999999, 1.63999999,
1.63999999, 1.63999999, 1.47055223, 1.81127084, 1.40189963,
1.54015481, 1.33721475, 1.57165422, 1.04815857, 1.78342098,
2.79106396, 1.7816084 , 2.47588882, 2.37670734, 1.76613217,
2.66172302, 2.82773085, 1. ])
D3_COV_RADII =
array([1.88972613, 0.60471236, 0.86927402, 2.51333575, 1.92752065,
1.60626721, 1.4172946 , 1.34170555, 1.19052746, 1.20942472,
1.26611651, 2.9290755 , 2.62671932, 2.38105492, 2.19208231,
2.097596 , 1.94641791, 1.87082887, 1.81413708, 3.70386321,
3.23143168, 2.79679467, 2.57002753, 2.53223301, 2.30546588,
2.24877409, 2.19208231, 2.097596 , 2.07869874, 2.11649326,
2.22987683, 2.3432604 , 2.28656861, 2.28656861, 2.19208231,
2.15428779, 2.21097957, 3.96842487, 3.49599334, 3.08025359,
2.91017824, 2.77789741, 2.60782206, 2.41884944, 2.36215766,
2.36215766, 2.26767135, 2.41884944, 2.57002753, 2.6834111 ,
2.64561658, 2.64561658, 2.57002753, 2.51333575, 2.47554123,
4.38416462, 3.70386321, 3.40150703, 3.08025359, 3.32591799,
3.28812346, 3.2692262 , 3.25032894, 3.17473989, 3.19363716,
3.17473989, 3.15584263, 3.13694537, 3.11804811, 3.09915085,
3.21253442, 3.06135633, 2.87238371, 2.75900015, 2.5889248 ,
2.47554123, 2.4377467 , 2.30546588, 2.32436314, 2.3432604 ,
2.51333575, 2.72120562, 2.72120562, 2.85348645, 2.74010289,
2.77789741, 2.6834111 , 1.88972613])
VDW_RADII_TS =
array([1. , 3.1 , 2.65 , 4.16 , 4.17 , 3.89 , 3.59 ,
3.34 , 3.19 , 3.04 , 2.91 , 3.73 , 4.27 , 4.33 ,
4.2 , 4.01 , 3.86 , 3.71 , 3.55 , 3.71 , 4.65 ,
4.59 , 4.51 , 4.44 , 3.99 , 3.97 , 4.23 , 4.18 ,
3.82 , 3.76 , 4.02 , 4.19 , 4.2 , 4.11 , 4.04 ,
3.93 , 3.82 , 3.72 , 4.54 , 4.8151 , 4.53 , 4.2365 ,
4.099 , 4.076 , 3.9953 , 3.95 , 3.66 , 3.82 , 3.99 ,
4.23198, 4.303 , 4.276 , 4.22 , 4.17 , 4.08 , 3.78 ,
4.77 , 3.14 , 3.26 , 3.28 , 3.3 , 3.27 , 3.32 ,
3.4 , 3.62 , 3.42 , 3.26 , 3.24 , 3.3 , 3.26 ,
3.22 , 3.2 , 4.21 , 4.15 , 4.08 , 4.02 , 3.84 ,
4. , 3.92 , 3.86 , 3.98 , 3.91 , 4.31 , 4.32 ,
4.097 , 4.07 , 4.23 , 3.9 , 4.98 , 2.75 , 2.85 ,
2.71 , 3. , 3.28 , 3.45 , 3.51 , 3.47 , 3.56 ,
3.55 , 3.76 , 3.89 , 3.93 , 3.78 , 1. ])
C6_FREE =
array([1.00000e+00, 6.50000e+00, 1.46000e+00, 1.38700e+03, 2.14000e+02,
9.95000e+01, 4.66000e+01, 2.42000e+01, 1.56000e+01, 9.52000e+00,
6.38000e+00, 1.55600e+03, 6.27000e+02, 5.28000e+02, 3.05000e+02,
1.85000e+02, 1.34000e+02, 9.46000e+01, 6.43000e+01, 3.89700e+03,
2.22100e+03, 1.38300e+03, 1.04400e+03, 8.32000e+02, 6.02000e+02,
5.52000e+02, 4.82000e+02, 4.08000e+02, 3.73000e+02, 2.53000e+02,
2.84000e+02, 4.98000e+02, 3.54000e+02, 2.46000e+02, 2.10000e+02,
1.62000e+02, 1.29600e+02, 4.69100e+03, 3.17000e+03, 1.96858e+03,
1.67791e+03, 1.26361e+03, 1.02873e+03, 1.39087e+03, 6.09754e+02,
4.69000e+02, 1.57500e+02, 3.39000e+02, 4.52000e+02, 7.07046e+02,
5.87417e+02, 4.59322e+02, 3.96000e+02, 3.85000e+02, 2.85900e+02,
6.58208e+03, 5.72700e+03, 3.88450e+03, 3.70833e+03, 3.91184e+03,
3.90875e+03, 3.84768e+03, 3.70869e+03, 3.51171e+03, 2.78153e+03,
3.12441e+03, 2.98429e+03, 2.83995e+03, 2.72412e+03, 2.57678e+03,
2.38753e+03, 2.37180e+03, 1.27480e+03, 1.01992e+03, 8.47930e+02,
7.10200e+02, 5.96670e+02, 3.59100e+02, 3.47100e+02, 2.98000e+02,
3.92000e+02, 7.17440e+02, 6.97000e+02, 5.71000e+02, 5.30920e+02,
4.57530e+02, 4.20600e+02, 4.22444e+03, 4.85132e+03, 3.60441e+03,
4.04754e+03, 2.36742e+03, 1.87710e+03, 2.50788e+03, 2.11727e+03,
2.11098e+03, 2.40322e+03, 1.98582e+03, 1.89192e+03, 1.85110e+03,
1.78707e+03, 1.70100e+03, 1.57818e+03, 1.00000e+00])
POLARIZABILITIES =
array([1.0000e+00, 4.5000e+00, 1.3800e+00, 1.6400e+02, 3.7701e+01,
2.0501e+01, 1.1302e+01, 7.4020e+00, 5.3020e+00, 3.7408e+00,
2.6600e+00, 1.6301e+02, 7.1204e+01, 5.7801e+01, 3.7307e+01,
2.5010e+01, 1.9401e+01, 1.4602e+01, 1.1100e+01, 2.9001e+02,
1.6104e+02, 9.7100e+03, 1.0010e+04, 8.7100e+03, 8.3120e+03,
6.8090e+01, 6.2040e+01, 5.5040e+01, 4.9030e+01, 4.7010e+01,
3.8703e+01, 5.0030e+01, 4.0010e+01, 3.0010e+01, 2.9010e+01,
2.1010e+01, 1.6800e+01, 3.2001e+02, 1.9701e+02, 1.6212e+04,
1.1213e+04, 9.8080e+01, 8.7060e+01, 7.9100e+03, 7.2100e+03,
6.6100e+03, 2.6101e+01, 5.5080e+01, 4.6020e+01, 6.5040e+01,
5.3060e+01, 4.3020e+01, 3.8040e+01, 3.2901e+01, 2.7302e+01,
4.0101e+02, 2.7210e+04, 2.1520e+04, 2.0520e+04, 2.1620e+04,
2.0820e+04, 2.0020e+04, 1.9220e+04, 1.8420e+04, 1.5820e+04,
1.7020e+04, 1.6515e+04, 1.5610e+04, 1.5015e+04, 1.4415e+04,
1.3906e+02, 1.3707e+02, 1.0306e+02, 7.4200e+03, 6.8150e+03,
6.2030e+01, 5.7030e+01, 5.4070e+01, 4.8040e+01, 3.6030e+01,
3.3904e+01, 5.0020e+01, 4.7030e+01, 4.8040e+01, 4.4040e+01,
4.2040e+01, 3.5020e+01, 3.1802e+02, 2.4604e+02, 2.0312e+04,
2.1754e+04, 1.5420e+04, 1.2917e+04, 1.5120e+04, 1.3220e+04,
1.3125e+04, 1.4425e+04, 1.2525e+04, 1.2220e+04, 1.1820e+04,
1.1320e+04, 1.0920e+04, 1.1006e+02, 3.2020e+04, 1.1210e+04,
4.2040e+01, 4.0040e+01, 3.8040e+01, 3.6040e+01, 3.4030e+01,
3.2030e+01, 3.2060e+01, 2.8020e+01, 2.9020e+01, 3.1040e+01,
7.1200e+03, nan, 7.6150e+03, 5.8060e+01])
VDW_RADII =
array([1. , 3.164697, 2.672999, 5.289595, 4.287516, 3.930227,
3.609691, 3.39813 , 3.24017 , 3.082294, 2.935712, 5.285046,
4.695238, 4.557411, 4.28111 , 4.04323 , 3.899329, 3.744173,
3.600377, 5.738428, 5.27619 , 4.90772 , 4.9297 , 4.83279 ,
4.79999 , 4.66488 , 4.60342 , 4.52547 , 4.45139 , 4.42513 ,
4.303648, 4.46438 , 4.32415 , 4.1502 , 4.1302 , 3.94427 ,
3.819973, 5.819626, 5.430039, 5.28056 , 5.00983 , 4.91457 ,
4.83248 , 4.76586 , 4.70393 , 4.641 , 4.068122, 4.52594 ,
4.41127 , 4.63541 , 4.50173 , 4.36929 , 4.29265 , 4.204918,
4.094343, 6.010321, 5.6863 , 5.49873 , 5.46176 , 5.50273 ,
5.47275 , 5.44278 , 5.41081 , 5.37783 , 5.26295 , 5.31789 ,
5.29469 , 5.25248 , 5.22375 , 5.19277 , 5.16632 , 5.15538 ,
4.95041 , 4.7218 , 4.6615 , 4.60332 , 4.54834 , 4.51384 ,
4.43853 , 4.25951 , 4.223071, 4.46426 , 4.4254 , 4.43853 ,
4.38357 , 4.35459 , 4.24235 , 5.814452, 5.60513 , 5.45346 ,
5.512 , 5.24297 , 5.11196 , 5.22899 , 5.1311 , 5.1214 ,
5.1913 , 5.0915 , 5.0712 , 5.0512 , 5.0213 , 4.9913 ,
4.99639 , 5.82052 , 5.00964 , 4.35459 , 4.32462 , 4.29265 ,
4.25968 , 4.22553 , 4.18856 , 4.1911 , 4.10942 , 4.13041 ,
4.16977 , 4.6919 , nan, 4.7413 , 4.56067 ])
PAULING_ELECTRONEGATIVITY =
array([0. , 2.2 , 4.42, 0.98, 1.57, 2.04, 2.55, 3.04, 3.44, 3.98, 4.44,
0.93, 1.31, 1.61, 1.9 , 2.19, 2.58, 3.16, 3.57, 0.82, 1. , 1.36,
1.54, 1.63, 1.66, 1.55, 1.83, 1.88, 1.91, 1.9 , 1.65, 1.81, 2.01,
2.18, 2.55, 2.96, 3.37, 0.82, 0.95, 1.22, 1.33, 1.6 , 2.16, 1.9 ,
2.2 , 2.28, 2.2 , 1.93, 1.69, 1.78, 1.96, 2.05, 2.1 , 2.66, 3.12,
0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. ,
0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. ,
0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. ,
0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. ,
0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. ,
0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. ])
SJS_COORDINATES =
array([[ 0, 0, 0, 0],
[ 0, 1, 1, 0],
[ 0, 1, -1, 0],
[ 0, 2, 1, 0],
[ 0, 2, -1, 0],
[ 1, 3, 1, -1],
[ 1, 3, 2, 0],
[ 1, 3, 1, 1],
[ 1, 3, -1, -1],
[ 1, 3, -2, 0],
[ 1, 3, -1, 1],
[ 0, 3, 1, 0],
[ 0, 3, -1, 0],
[ 1, 4, 1, -1],
[ 1, 4, 2, 0],
[ 1, 4, 1, 1],
[ 1, 4, -1, -1],
[ 1, 4, -2, 0],
[ 1, 4, -1, 1],
[ 0, 4, 1, 0],
[ 0, 4, -1, 0],
[ 2, 5, 1, -2],
[ 2, 5, 2, -1],
[ 2, 5, 3, 0],
[ 2, 5, 2, 1],
[ 2, 5, 1, 2],
[ 2, 5, -1, -2],
[ 2, 5, -2, -1],
[ 2, 5, -3, 0],
[ 2, 5, -2, 1],
[ 2, 5, -1, 2],
[ 1, 5, 1, -1],
[ 1, 5, 2, 0],
[ 1, 5, 1, 1],
[ 1, 5, -1, -1],
[ 1, 5, -2, 0],
[ 1, 5, -1, 1],
[ 0, 5, 1, 0],
[ 0, 5, -1, 0],
[ 2, 6, 1, -2],
[ 2, 6, 2, -1],
[ 2, 6, 3, 0],
[ 2, 6, 2, 1],
[ 2, 6, 1, 2],
[ 2, 6, -1, -2],
[ 2, 6, -2, -1],
[ 2, 6, -3, 0],
[ 2, 6, -2, 1],
[ 2, 6, -1, 2],
[ 1, 6, 1, -1],
[ 1, 6, 2, 0],
[ 1, 6, 1, 1],
[ 1, 6, -1, -1],
[ 1, 6, -2, 0],
[ 1, 6, -1, 1],
[ 0, 6, 1, 0],
[ 0, 6, -1, 0],
[ 2, 7, 1, -2],
[ 3, 7, 1, -3],
[ 3, 7, 2, -2],
[ 3, 7, 3, -1],
[ 3, 7, 4, 0],
[ 3, 7, 3, 1],
[ 3, 7, 2, 2],
[ 3, 7, 1, 3],
[ 3, 7, -1, -3],
[ 3, 7, -2, -2],
[ 3, 7, -3, -1],
[ 3, 7, -4, 0],
[ 3, 7, -3, 1],
[ 3, 7, -2, 2],
[ 3, 7, -1, 3],
[ 2, 7, 2, -1],
[ 2, 7, 3, 0],
[ 2, 7, 2, 1],
[ 2, 7, 1, 2],
[ 2, 7, -1, -2],
[ 2, 7, -2, -1],
[ 2, 7, -3, 0],
[ 2, 7, -2, 1],
[ 2, 7, -1, 2],
[ 1, 7, 1, -1],
[ 1, 7, 2, 0],
[ 1, 7, 1, 1],
[ 1, 7, -1, -1],
[ 1, 7, -2, 0],
[ 1, 7, -1, 1],
[ 0, 7, 1, 0],
[ 0, 7, -1, 0],
[ 2, 8, 1, -2],
[ 3, 8, 1, -3],
[ 3, 8, 2, -2],
[ 3, 8, 3, -1],
[ 3, 8, 4, 0],
[ 3, 8, 3, 1],
[ 3, 8, 2, 2],
[ 3, 8, 1, 3],
[ 3, 8, -1, -3],
[ 3, 8, -2, -2],
[ 3, 8, -3, -1],
[ 3, 8, -4, 0],
[ 3, 8, -3, 1],
[ 3, 8, -2, 2],
[ 3, 8, -1, 3],
[ 2, 8, 2, -1],
[ 2, 8, 3, 0],
[ 2, 8, 2, 1],
[ 2, 8, 1, 2],
[ 2, 8, -1, -2],
[ 2, 8, -2, -1],
[ 2, 8, -3, 0],
[ 2, 8, -2, 1],
[ 2, 8, -1, 2],
[ 1, 8, 1, -1],
[ 1, 8, 2, 0],
[ 1, 8, 1, 1],
[ 1, 8, -1, -1],
[ 1, 8, -2, 0],
[ 1, 8, -1, 1]])
ATOMIC_IONIZATION_ENERGY =
array([3.80879803e-09, 4.99714302e-01, 9.03561158e-01, 1.98133674e-01,
3.42601383e-01, 3.04932371e-01, 4.13825906e-01, 5.34107748e-01,
5.00437974e-01, 6.40258950e-01, 7.92496607e-01, 1.88840207e-01,
2.80975031e-01, 2.19958086e-01, 2.99561965e-01, 3.85374185e-01,
3.80727451e-01, 4.76556810e-01, 5.79165829e-01, 1.59512462e-01,
2.24642908e-01, 2.41135004e-01, 2.50923614e-01, 2.47914664e-01,
2.48676424e-01, 2.73205083e-01, 2.90420850e-01, 2.89621003e-01,
2.80746503e-01, 2.83945893e-01, 3.45229454e-01, 2.20453230e-01,
2.90230410e-01, 3.60693174e-01, 3.58407895e-01, 4.34164888e-01,
5.14492438e-01, 1.53494561e-01, 2.09293452e-01, 2.28527882e-01,
2.43801162e-01, 2.48371720e-01, 2.60636049e-01, 2.61626337e-01,
2.70500836e-01, 2.74119195e-01, 3.06379714e-01, 2.78423136e-01,
3.30527493e-01, 2.12645194e-01, 2.69891429e-01, 3.17653756e-01,
3.31098813e-01, 3.84079194e-01, 4.45781722e-01, 1.43096542e-01,
1.91544453e-01, 2.04951422e-01, 2.03618343e-01, 2.00723656e-01,
2.03047023e-01, 2.05675094e-01, 2.07617581e-01, 2.08379340e-01,
2.26014075e-01, 2.15501793e-01, 2.18244127e-01, 2.21291166e-01,
2.24452468e-01, 2.27270979e-01, 2.29822873e-01, 1.99390577e-01,
2.50809351e-01, 2.89849530e-01, 2.93277449e-01, 2.89468651e-01,
3.19939035e-01, 3.35174227e-01, 3.31365429e-01, 3.39021113e-01,
3.83584050e-01, 2.24490556e-01, 2.72557587e-01, 2.67758502e-01,
3.09312488e-01, 3.42410943e-01, 3.94972356e-01, 1.44734325e-01,
1.93982084e-01, 1.90059022e-01, 2.23576445e-01, 2.16339728e-01,
2.27613771e-01, 2.30241841e-01, 2.22700421e-01, 2.20148526e-01,
2.21291166e-01, 2.28908762e-01, 2.31574920e-01, 2.35764598e-01,
2.38811637e-01, 2.41858675e-01, 2.44524834e-01, 1.79013508e-01,
2.20910286e-01, 3.80879803e-09, 3.80879803e-09, 3.80879803e-09,
3.80879803e-09, 3.80879803e-09, 3.80879803e-09, 3.80879803e-09,
3.80879803e-09, 3.80879803e-09, 3.80879803e-09, 3.80879803e-09,
3.80879803e-09, 3.80879803e-09, 3.80879803e-09])
ATOMIC_ELECTRON_AFFINITY =
array([ 3.80879803e-09, 2.77162424e-02, -1.82822306e-02, 2.27126244e-02,
-1.82822306e-02, 1.02795650e-02, 4.63820189e-02, -2.58998266e-03,
5.36945303e-02, 1.24991040e-01, -4.41820572e-02, 2.01359726e-02,
-1.52351921e-02, 1.59063023e-02, 5.10637935e-02, 2.74374384e-02,
7.63321214e-02, 1.32765177e-01, -3.65644611e-02, 1.84281075e-02,
9.02685134e-04, 6.59188676e-03, 2.77623289e-03, 1.93909717e-02,
2.48398381e-02, -1.90439902e-02, 5.63130789e-03, 2.43370768e-02,
4.25252300e-02, 4.54142034e-02, -2.20910286e-02, 1.10676053e-02,
4.52999394e-02, 2.95753167e-02, 7.42555647e-02, 1.23609208e-01,
-3.65644611e-02, 1.78571687e-02, 1.91315925e-03, 1.14397249e-02,
1.59230611e-02, 3.37139567e-02, 2.74602912e-02, 2.01866296e-02,
3.84498162e-02, 4.19996159e-02, 2.06589205e-02, 4.79382938e-02,
-2.58998266e-02, 1.41089306e-02, 4.08676411e-02, 3.84913321e-02,
7.24284843e-02, 1.12417817e-01, -2.93277449e-02, 1.73309071e-02,
5.31479678e-03, 2.04894290e-02, 2.20552259e-02, 4.01409225e-03,
3.58255543e-03, 4.74195355e-03, 5.95315133e-03, 4.26585380e-03,
7.80803597e-03, 4.82574711e-03, 5.52275715e-04, 1.24204904e-02,
1.14644821e-02, 3.77071005e-02, -7.35098021e-04, 8.77547067e-03,
6.54351502e-03, 1.20853162e-02, 2.99980933e-02, 2.21938661e-03,
3.96031202e-02, 5.74778094e-02, 7.80959758e-02, 8.48398336e-02,
-1.82822306e-02, 1.17615683e-02, 1.31091211e-02, 3.46295917e-02,
5.18377412e-02, 8.87781307e-02, -2.58998266e-02, 1.78594540e-02,
3.67491878e-03, 1.28623110e-02, 2.23321255e-02, 2.01980560e-02,
1.15749372e-02, 1.74633390e-02, -1.84079209e-02, 3.78213645e-03,
1.03485043e-02, -6.29365787e-02, -3.70634137e-02, -1.08931624e-02,
1.29346781e-02, 3.57684223e-02, -8.50199897e-02, -1.14416293e-02,
3.80879803e-09, 3.80879803e-09, 3.80879803e-09, 3.80879803e-09,
3.80879803e-09, 3.80879803e-09, 3.80879803e-09, 3.80879803e-09,
3.80879803e-09, 3.80879803e-09, 3.80879803e-09, 3.80879803e-09,
3.80879803e-09, 3.80879803e-09, 3.80879803e-09])
MULLIKEN_HARDNESS =
array([0. , 0.23599903, 0.46092169, 0.08771052, 0.18044181,
0.1473264 , 0.18372194, 0.26834887, 0.22337172, 0.25763395,
0.41833933, 0.08435212, 0.14810511, 0.10202589, 0.12424909,
0.17896837, 0.15219767, 0.17189582, 0.30786515, 0.07054218,
0.11187011, 0.11727156, 0.12407369, 0.11426185, 0.11191829,
0.14612454, 0.14239477, 0.13264196, 0.11911064, 0.11926585,
0.18366024, 0.10469281, 0.12246524, 0.16555893, 0.14207617,
0.15527784, 0.27552845, 0.0678187 , 0.10369015, 0.10854408,
0.11393905, 0.10732888, 0.11658788, 0.12071985, 0.11602551,
0.11605979, 0.1428604 , 0.11524242, 0.17821366, 0.09926813,
0.11451189, 0.13958121, 0.12933516, 0.13583069, 0.23755473,
0.06288282, 0.09311483, 0.092231 , 0.09078156, 0.09835478,
0.09973223, 0.10046657, 0.10083221, 0.10205674, 0.10910302,
0.10533802, 0.10884593, 0.10443534, 0.10649399, 0.09478194,
0.11527899, 0.09530755, 0.12213292, 0.13888211, 0.13163968,
0.14362463, 0.14016796, 0.13884821, 0.12663473, 0.12709064,
0.20093314, 0.10636449, 0.12972423, 0.11656446, 0.12873737,
0.12681641, 0.21043609, 0.06343744, 0.09515358, 0.08859836,
0.10062216, 0.09807084, 0.10801942, 0.10638925, 0.12055417,
0.10818319, 0.10547133, 0.14592267, 0.13431917, 0.12332888,
0.11293848, 0.10304513, 0.16477241, 0.09522757, 0.11045514,
0. , 0. , 0. , 0. , 0. ,
0. , 0. , 0. , 0. , 0. ,
0. , 0. , 0. , 0. ])
MULLIKEN_ELCTRONEGATIVITY =
array([3.80879803e-09, 2.63715272e-01, 4.42639464e-01, 1.10423149e-01,
1.62159576e-01, 1.57605968e-01, 2.30103963e-01, 2.65758883e-01,
2.77066252e-01, 3.82624995e-01, 3.74157275e-01, 1.04488090e-01,
1.32869919e-01, 1.17932194e-01, 1.75312879e-01, 2.06405812e-01,
2.28529786e-01, 3.04660994e-01, 2.71300684e-01, 8.89702846e-02,
1.12772797e-01, 1.23863445e-01, 1.26849924e-01, 1.33652818e-01,
1.36758131e-01, 1.27080546e-01, 1.48026079e-01, 1.56979040e-01,
1.61635867e-01, 1.64680048e-01, 1.61569213e-01, 1.15760418e-01,
1.67765175e-01, 1.95134245e-01, 2.16331730e-01, 2.78887048e-01,
2.38963989e-01, 8.56758647e-02, 1.05603306e-01, 1.19983803e-01,
1.29862112e-01, 1.41042838e-01, 1.44048170e-01, 1.40906483e-01,
1.54475326e-01, 1.58059405e-01, 1.63519317e-01, 1.63180715e-01,
1.52313833e-01, 1.13377062e-01, 1.55379535e-01, 1.78072544e-01,
2.01763649e-01, 2.48248505e-01, 2.08226989e-01, 8.02137246e-02,
9.84296250e-02, 1.12720426e-01, 1.12836784e-01, 1.02368874e-01,
1.03314789e-01, 1.05208524e-01, 1.06785366e-01, 1.06322597e-01,
1.16911056e-01, 1.10163770e-01, 1.09398202e-01, 1.16855828e-01,
1.17958475e-01, 1.32489040e-01, 1.14543888e-01, 1.04083024e-01,
1.28676433e-01, 1.50967423e-01, 1.61637771e-01, 1.45844019e-01,
1.79771078e-01, 1.96326018e-01, 2.04730702e-01, 2.11930473e-01,
1.82650910e-01, 1.18126062e-01, 1.42833354e-01, 1.51194047e-01,
1.80575115e-01, 2.15594537e-01, 1.84536265e-01, 8.12968896e-02,
9.88285013e-02, 1.01460666e-01, 1.22954285e-01, 1.18268892e-01,
1.19594354e-01, 1.23852590e-01, 1.02146250e-01, 1.11965331e-01,
1.15819835e-01, 8.29860916e-02, 9.72557534e-02, 1.12435718e-01,
1.25873157e-01, 1.38813549e-01, 7.97524220e-02, 8.37859392e-02,
1.10455145e-01, 3.80879803e-09, 3.80879803e-09, 3.80879803e-09,
3.80879803e-09, 3.80879803e-09, 3.80879803e-09, 3.80879803e-09,
3.80879803e-09, 3.80879803e-09, 3.80879803e-09, 3.80879803e-09,
3.80879803e-09, 3.80879803e-09, 3.80879803e-09])
MULTIPLICITIES =
array([1, 2, 1, 2, 1, 2, 3, 4, 3, 2, 1, 2, 1, 2, 3, 4, 3, 2, 1, 2, 1, 2,
3, 4, 7, 6, 5, 4, 3, 2, 1, 2, 3, 4, 3, 2, 1, 2, 1, 2, 3, 6, 7, 6,
5, 4, 1, 2, 1, 2, 3, 4, 3, 2, 1, 2, 1, 2, 1, 4, 5, 6, 7, 8, 9, 6,
5, 4, 3, 2, 1, 2, 3, 4, 5, 6, 5, 4, 3, 2, 1, 2, 3, 4, 3, 2, 1, 2,
1, 2, 3, 4, 5, 6, 7, 8, 9, 6, 5, 4, 3, 2, 1, 2, 3, 4, 5, 6, 5, 4,
3, 2, 1, 2, 3, 4, 3, 2, 1, 1])
GTO_EXPONENTS =
array([1. , 0.53433752, 0.70211598, 0.16683852, 0.18912513,
0.19595732, 0.20688384, 0.2214398 , 0.22396731, 0.23125759,
0.2445383 , 0.09589294, 0.10079468, 0.10028848, 0.10521961,
0.10847672, 0.11561836, 0.11371405, 0.12128835, 0.06022329,
0.05939538, 0.06079193, 0.06203768, 0.06290469, 0.06388265,
0.0655214 , 0.06692644, 0.0678793 , 0.06856123, 0.06958759,
0.07236231, 0.06957556, 0.07259047, 0.07568726, 0.07656852,
0.07990717, 0.08346066, 0.04317281, 0.04520584, 0.04653338,
0.04767222, 0.04844559, 0.04938435, 0.05029176, 0.05112821,
0.05196979, 0.05356553, 0.05359932, 0.05573995, 0.0534154 ,
0.05569072, 0.05774494, 0.05889813, 0.06115559, 0.06370219,
0.03224362, 0.03283207, 0.03342514, 0.03402286, 0.03462524,
0.0352323 , 0.03584405, 0.03646052, 0.0370817 , 0.03770761,
0.03833826, 0.03897366, 0.03961383, 0.04025877, 0.04090849,
0.041563 , 0.04222231, 0.04288642, 0.04355534, 0.04422907,
0.04490763, 0.04559102, 0.04627925, 0.04697231, 0.04767022,
0.04837299, 0.0490806 , 0.04979308, 0.05051042, 0.05123262,
0.0519597 , 0.05269165, 0.03578427, 0.03639175, 0.03700414,
0.03762147, 0.03824372, 0.03887091, 0.03950302, 0.04014007,
0.04078205, 0.04142897, 0.04208082, 0.04273761, 0.04339934,
0.04406602, 0.04473763, 0.04541418, 0.04609568, 0.04678212,
0.0474735 , 0.04816984, 0.04887111, 0.04957734, 0.05028851,
0.05100463, 0.0517257 , 0.05245172, 0.05318269, 0.05391862,
0.05465949, 0.05540532, 0.0561561 , 1. ])
PUBCHEM_IONIZATION_ENERGY =
array([0. , 0.49971729, 0.90355559, 0.19815235, 0.34261393,
0.30494588, 0.41379737, 0.53411465, 0.50045227, 0.64028345,
0.79249914, 0.18885477, 0.28098532, 0.21998144, 0.29958048,
0.38539014, 0.38072298, 0.47656521, 0.57916932, 0.15952881,
0.22464861, 0.2411123 , 0.25092437, 0.24791093, 0.24868267,
0.27319446, 0.29039315, 0.28962141, 0.28076482, 0.28392527,
0.34522314, 0.22045919, 0.29031965, 0.3606946 , 0.35837939,
0.4341565 , 0.51449051, 0.15350192, 0.20928739, 0.22847054,
0.24379501, 0.24838867, 0.26062619, 0.26753507, 0.27051176,
0.2741132 , 0.3063791 , 0.27841287, 0.33052341, 0.21263158,
0.26988702, 0.31751415, 0.3311114 , 0.38406717, 0.44576928,
0.14310186, 0.19153747, 0.20495097, 0.2035545 , 0.2007983 ,
0.20304001, 0.20395874, 0.20741318, 0.20836866, 0.22600833,
0.21549803, 0.21825423, 0.22130442, 0.22446486, 0.22725781,
0.22983026, 0.19940182, 0.25081413, 0.28995215, 0.29325959,
0.28958466, 0.31971911, 0.33441883, 0.3307439 , 0.33904925,
0.38358943, 0.22446486, 0.27256972, 0.26786581, 0.30931905,
0.34911856, 0.39487147, 0.14332236, 0.19399967, 0.189994 ,
0.22343588, 0.21645351, 0.2276253 , 0.23027125, 0.22270089,
0.22023869, 0.22123092, 0.22894828, 0.23152073, 0.23593065,
0.2388706 , 0.24181054, 0.24438299, 0. , 0. ,
0. , 0. , 0. , 0. , 0. ,
0. , 0. , 0. , 0. , 0. ,
0. , 0. , 0. , 0. , 0. ])
OXIDATION_STATES =
[[0], [1, -1], [0], [1], [2], [3], [4, 2, -4], [5, 4, 3, 2, 1, -1, -2, -3], [-2], [-1], [0], [1], [2], [3], [4, 2, -4], [5, 3, -3], [6, 4, -2], [7, 5, 1, -1], [0], [1], [2], [3], [4, 3, 2], [5, 4, 3, 2], [6, 3, 2], [7, 4, 3, 2], [3, 2], [3, 2], [3, 2], [2, 1], [2], [3], [4, 2], [5, 3, -3], [6, 4, -2], [5, 1, -1], [0], [1], [2], [3], [4], [5, 3], [6], [7, 6, 4], [3], [3], [3, 2], [1], [2], [3], [4, 2], [5, 3, -3], [6, 4, -2], [7, 5, 1, -1], [0], [1], [2], [3], [4, 3], [3], [3], [3], [3, 2], [3, 2], [3], [3], [3], [3], [3], [3], [3, 2], [3], [4], [5], [6], [7, 6, 4], [4, 3], [4, 3], [4, 2], [3, 1], [2, 1], [3, 1], [4, 2], [5, 3], [4, 2], [7, 5, 3, 1, -1], [0], [1], [2], [3], [4], [5, 4], [6, 5, 4, 3], [6, 5, 4, 3], [6, 5, 4, 3], [6, 5, 4, 3], [3], [4, 3], [3], [3], [3], [3, 2], [3, 2], [3], [4], [5, 4, 3], [6, 5, 4, 3, 0], [7, 5, 4, 3], [8, 6, 5, 4, 3, 2], [9, 8, 6, 4, 3, 1], [8, 6, 4, 2, 0], [5, 3, 1, -1], [2, 1, 0], [0], [6, 4, 2, 1, 0], [3, 1], [4, 2, -2], [5, 3, 1, -1], [6, 4, 2, 1, 0, -1]]
OXIDATION_STATES_ONE_HOT =
array([[0., 0., 0., ..., 0., 0., 0.],
[0., 0., 0., ..., 0., 0., 0.],
[0., 0., 0., ..., 0., 0., 0.],
...,
[0., 0., 0., ..., 0., 0., 0.],
[0., 0., 0., ..., 0., 0., 0.],
[0., 0., 0., ..., 0., 0., 0.]], shape=(119, 14))
UFF_MAX_COV_RADII =
array([1.88972613, 0.66896305, 1.60437748, 2.52467411, 2.02956586,
1.5835905 , 1.43052268, 1.32280829, 1.28501377, 1.26233705,
1.73854804, 2.90828851, 2.68530083, 2.3508193 , 2.11082408,
2.08058847, 2.03523504, 1.97287408, 1.95019736, 3.69063513,
3.32780771, 2.85915563, 2.66829329, 2.64939603, 2.54168164,
2.61160151, 2.52278438, 2.34515012, 2.19964121, 2.46042342,
2.25444327, 2.38105492, 2.26200218, 2.28845834, 2.24877409,
2.25255354, 2.16751587, 4.27078105, 3.87771801, 3.20875497,
2.95553166, 2.78356659, 2.80435357, 2.49821794, 2.79301522,
2.5171152 , 2.52845356, 2.61916041, 2.65128576, 2.75711042,
2.64183713, 2.65884466, 2.61916041, 2.61160151, 2.394283 ,
4.85659615, 4.30290639, 3.67173787, 3.4789858 , 3.44497073,
3.43174265, 3.40339676, 3.36371251, 3.34670497, 3.27867483,
3.27300565, 3.23143168, 3.20497551, 3.16151181, 3.13694537,
3.09348167, 3.15773236, 3.04434879, 2.85537618, 2.88372207,
2.59270425, 2.59270425, 2.59081452, 2.57758644, 2.38483437,
2.53223301, 2.86860426, 2.75711042, 2.85726591, 2.83458919,
2.91962687, 2.6834111 , 5.44241125, 4.74699203, 3.74732691,
3.25221867, 3.2333214 , 3.1822988 , 3.14828373, 3.13127619,
3.13694537, 3.40339676, 3.32780771, 3.30702072, 3.25788784,
3.23521113, 3.19174743, 3.17285017, 3.20875497, 1.88972613,
1.88972613, 1.88972613, 1.88972613, 1.88972613, 1.88972613,
1.88972613, 1.88972613, 1.88972613, 1.88972613, 1.88972613,
1.88972613, 1.88972613, 1.88972613, 1.88972613])
UFF_VDW_RADII =
array([1.88972613, 5.4537496 , 4.46353311, 4.63171874, 5.18729822,
7.71575178, 7.27733532, 6.91639763, 6.61404145, 6.35703869,
6.12838183, 5.63705304, 5.70886263, 8.50187785, 8.11637372,
7.83669425, 7.62504493, 7.45874903, 7.30946066, 7.203636 ,
6.42317911, 6.22664759, 5.99988046, 5.94129895, 5.71264208,
5.59547906, 5.50288248, 5.42729344, 5.35548385, 6.60459282,
5.22131329, 8.28266962, 8.08802783, 7.99354152, 7.94629837,
7.91606275, 7.8253559 , 7.77433329, 6.88049283, 6.3211339 ,
5.90350442, 5.98098319, 5.76744414, 5.66539893, 5.59925852,
5.53500783, 5.47831604, 5.94885785, 5.38194001, 8.43384771,
8.29967715, 8.35258949, 8.44707579, 8.50376758, 8.32235387,
8.53589292, 6.99765585, 6.65561542, 6.71986611, 6.81435242,
6.75577091, 6.70285858, 6.65183597, 6.60081336, 6.3645976 ,
6.52144487, 6.47798117, 6.44207637, 6.4080613 , 6.37593596,
6.34003116, 6.87860311, 5.93562977, 5.99043183, 5.79956949,
5.58225098, 5.89594552, 5.3668222 , 5.20430576, 6.22286814,
5.11170918, 8.21463948, 8.12015317, 8.25810318, 8.89872034,
8.97619911, 9.004545 , 9.25965803, 6.94852297, 6.57246747,
6.41750993, 6.47042226, 6.4156202 , 6.47042226, 6.47042226,
6.38916404, 6.2852291 , 6.30979554, 6.26066266, 6.2342065 ,
6.20964006, 6.18696334, 6.13783046, 6.11515375, 1.88972613,
1.88972613, 1.88972613, 1.88972613, 1.88972613, 1.88972613,
1.88972613, 1.88972613, 1.88972613, 1.88972613, 1.88972613,
1.88972613, 1.88972613, 1.88972613, 1.88972613])
UFF_EFFECTIVE_CHARGE =
array([0. , 0.712, 0.098, 1.026, 1.565, 1.755, 1.912, 2.544, 2.3 ,
1.735, 0.194, 1.081, 1.787, 1.792, 2.323, 2.863, 2.703, 2.348,
0.3 , 1.165, 2.141, 2.592, 2.659, 2.679, 2.463, 2.43 , 2.43 ,
2.43 , 2.43 , 1.756, 1.308, 1.821, 2.789, 2.864, 2.764, 2.519,
0.452, 1.592, 2.449, 3.257, 3.667, 3.618, 3.4 , 3.4 , 3.4 ,
3.508, 3.21 , 1.956, 1.65 , 2.07 , 2.961, 2.704, 2.882, 2.65 ,
0.556, 1.573, 2.727, 3.3 , 3.3 , 3.3 , 3.3 , 3.3 , 3.3 ,
3.3 , 3.3 , 3.3 , 3.3 , 3.416, 3.3 , 3.3 , 2.618, 3.271,
3.921, 4.075, 3.7 , 3.7 , 3.7 , 3.731, 3.382, 2.625, 1.75 ,
2.068, 2.846, 2.47 , 2.33 , 2.24 , 0.583, 1.847, 2.92 , 3.9 ,
4.202, 3.9 , 3.9 , 3.9 , 3.9 , 3.9 , 3.9 , 3.9 , 3.9 ,
3.9 , 3.9 , 3.9 , 3.9 , 3.9 , 0. , 0. , 0. , 0. ,
0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. ,
0. , 0. ])
UFF_ZETA_SCALE =
array([12. , 12. , 15.24 , 12. , 12. , 12.052, 12.73 , 13.407,
14.085, 14.762, 15.44 , 12. , 12. , 11.278, 12.175, 13.072,
13.969, 14.866, 15.763, 12. , 12. , 12. , 12. , 12. ,
12. , 12. , 12. , 12. , 12. , 12. , 12. , 11. ,
12. , 13. , 14. , 15. , 16. , 12. , 12. , 12. ,
12. , 12. , 12. , 12. , 12. , 12. , 12. , 12. ,
12. , 11. , 12. , 13. , 14. , 15. , 12. , 12. ,
12. , 12. , 12. , 12. , 12. , 12. , 12. , 12. ,
12. , 12. , 12. , 12. , 12. , 12. , 12. , 12. ,
12. , 12. , 12. , 12. , 12. , 12. , 12. , 12. ,
12. , 11. , 12. , 13. , 14. , 15. , 16. , 12. ,
12. , 12. , 12. , 12. , 12. , 12. , 12. , 12. ,
12. , 12. , 12. , 12. , 12. , 12. , 12. , 12. ,
12. , 12. , 12. , 12. , 12. , 12. , 12. , 12. ,
12. , 12. , 12. , 12. , 12. , 12. , 12. ])
UFF_D_ENERGY =
array([0.00000000e+00, 7.01184483e-05, 8.92416615e-05, 3.98400274e-05,
1.35456093e-04, 2.86848198e-04, 1.67328115e-04, 1.09958476e-04,
9.56160658e-05, 7.96800549e-05, 6.69312461e-05, 4.78080329e-05,
1.76889722e-04, 8.04768554e-04, 6.40627641e-04, 4.86048335e-04,
4.36646701e-04, 3.61747449e-04, 2.94816203e-04, 5.57760384e-05,
3.79277061e-04, 3.02784209e-05, 2.70912187e-05, 2.54976176e-05,
2.39040165e-05, 2.07168143e-05, 2.07168143e-05, 2.23104154e-05,
2.39040165e-05, 7.96800549e-06, 1.97606536e-04, 6.61344455e-04,
6.03974816e-04, 4.92422739e-04, 4.63737919e-04, 3.99993875e-04,
3.50592241e-04, 6.37440439e-05, 3.74496258e-04, 1.14739279e-04,
1.09958476e-04, 9.40224647e-05, 8.92416615e-05, 7.64928527e-05,
8.92416615e-05, 8.44608582e-05, 7.64928527e-05, 5.73696395e-05,
3.63341050e-04, 9.54567057e-04, 9.03571822e-04, 7.15526893e-04,
6.34253237e-04, 5.40230772e-04, 5.29075564e-04, 7.17120494e-05,
5.80070799e-04, 2.70912187e-05, 2.07168143e-05, 1.59360110e-05,
1.59360110e-05, 1.43424099e-05, 1.27488088e-05, 1.27488088e-05,
1.43424099e-05, 1.11552077e-05, 1.11552077e-05, 1.11552077e-05,
1.11552077e-05, 9.56160658e-06, 3.63341050e-04, 6.53376450e-05,
1.14739279e-04, 1.29081689e-04, 1.06771274e-04, 1.05177672e-04,
5.89632406e-05, 1.16332880e-04, 1.27488088e-04, 6.21504428e-05,
6.13536423e-04, 1.08364875e-03, 1.05655753e-03, 8.25485368e-04,
5.17920357e-04, 4.52582712e-04, 3.95213072e-04, 7.96800549e-05,
6.43814843e-04, 5.25888362e-05, 4.14336285e-05, 3.50592241e-05,
3.50592241e-05, 3.02784209e-05, 2.54976176e-05, 2.23104154e-05,
2.07168143e-05, 2.07168143e-05, 2.07168143e-05, 1.91232132e-05,
1.91232132e-05, 1.75296121e-05, 1.75296121e-05, 1.75296121e-05,
0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
0.00000000e+00, 0.00000000e+00, 0.00000000e+00])
UFF_NTYPES =
array([1, 2, 1, 1, 1, 2, 4, 4, 5, 1, 1, 1, 1, 1, 1, 3, 5, 1, 1, 1, 1, 1,
2, 1, 1, 1, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 1,
1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,
1, 1, 1, 1, 1, 1, 1, 1, 3, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,
1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,
1, 1, 1, 1, 1, 1, 1, 1, 1])
UFF_COV_RADII =
array([[1.88972613, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[0.66896305, 0.86927402, 1.88972613, 1.88972613, 1.88972613],
[1.60437748, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.52467411, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.02956586, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[1.5835905 , 1.56469323, 1.88972613, 1.88972613, 1.88972613],
[1.43052268, 1.37761035, 1.38327953, 1.33414665, 1.88972613],
[1.32280829, 1.32091856, 1.2944624 , 1.23966034, 1.88972613],
[1.24343979, 0.9977754 , 1.28501377, 1.19808637, 1.207535 ],
[1.26233705, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[1.73854804, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.90828851, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.68530083, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.3508193 , 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.11082408, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.08058847, 1.99555079, 1.99555079, 1.88972613, 1.88972613],
[2.0106686 , 1.98232271, 1.94074873, 2.03523504, 1.61382611],
[1.97287408, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[1.95019736, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.69063513, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.32780771, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.85915563, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.66829329, 2.66829329, 1.88972613, 1.88972613, 1.88972613],
[2.64939603, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.54168164, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.61160151, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.39995218, 2.52278438, 1.88972613, 1.88972613, 1.88972613],
[2.34515012, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.19964121, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.46042342, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.25444327, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.38105492, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.26200218, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.28845834, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.24877409, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.25255354, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.16751587, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[4.27078105, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.87771801, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.20875497, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.95553166, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.78356659, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.77222823, 2.80435357, 1.88972613, 1.88972613, 1.88972613],
[2.49821794, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.79301522, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.5171152 , 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.52845356, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.61916041, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.65128576, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.75711042, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.64183713, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.65884466, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.61916041, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.61160151, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.394283 , 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[4.85659615, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[4.30290639, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.67173787, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.4789858 , 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.44497073, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.43174265, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.40339676, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.36371251, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.34670497, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.27867483, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.27300565, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.23143168, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.20497551, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.16151181, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.13694537, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.09348167, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.15773236, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.04434879, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.85537618, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.63049877, 2.88372207, 2.60782206, 1.88972613, 1.88972613],
[2.59270425, 2.48310013, 1.88972613, 1.88972613, 1.88972613],
[2.59270425, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.59081452, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.57758644, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.38483437, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.53223301, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.86860426, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.75711042, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.85726591, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.83458919, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.91962687, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[2.6834111 , 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[5.44241125, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[4.74699203, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.74732691, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.25221867, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.2333214 , 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.1822988 , 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.14828373, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.13127619, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.13694537, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.40339676, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.32780771, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.30702072, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.25788784, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.23521113, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.19174743, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.17285017, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[3.20875497, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[1.88972613, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[1.88972613, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[1.88972613, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[1.88972613, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[1.88972613, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[1.88972613, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[1.88972613, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[1.88972613, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[1.88972613, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[1.88972613, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[1.88972613, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[1.88972613, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[1.88972613, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[1.88972613, 1.88972613, 1.88972613, 1.88972613, 1.88972613],
[1.88972613, 1.88972613, 1.88972613, 1.88972613, 1.88972613]])
UFF_COV_ANGLE =
array([[180. , 180. , 180. , 180. , 180. ],
[180. , 83.5 , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[180. , 180. , 180. , 180. , 180. ],
[109.47, 180. , 180. , 180. , 180. ],
[109.47, 120. , 180. , 180. , 180. ],
[109.47, 120. , 120. , 180. , 180. ],
[106.7 , 120. , 111.2 , 180. , 180. ],
[104.51, 146. , 110. , 120. , 180. ],
[180. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[180. , 180. , 180. , 180. , 180. ],
[109.47, 180. , 180. , 180. , 180. ],
[109.47, 180. , 180. , 180. , 180. ],
[109.47, 180. , 180. , 180. , 180. ],
[ 93.8 , 109.47, 109.47, 180. , 180. ],
[ 92.1 , 103.2 , 109.47, 92.2 , 120. ],
[180. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[180. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[109.47, 180. , 180. , 180. , 180. ],
[109.47, 90. , 180. , 180. , 180. ],
[109.47, 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[109.47, 90. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[109.47, 180. , 180. , 180. , 180. ],
[109.47, 180. , 180. , 180. , 180. ],
[109.47, 180. , 180. , 180. , 180. ],
[109.47, 180. , 180. , 180. , 180. ],
[ 92.1 , 180. , 180. , 180. , 180. ],
[ 90.6 , 180. , 180. , 180. , 180. ],
[180. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[180. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[109.47, 180. , 180. , 180. , 180. ],
[109.47, 180. , 180. , 180. , 180. ],
[109.47, 180. , 180. , 180. , 180. ],
[ 90. , 109.47, 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[180. , 180. , 180. , 180. , 180. ],
[109.47, 180. , 180. , 180. , 180. ],
[109.47, 180. , 180. , 180. , 180. ],
[109.47, 180. , 180. , 180. , 180. ],
[ 91.6 , 180. , 180. , 180. , 180. ],
[ 90.25, 180. , 180. , 180. , 180. ],
[180. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[180. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[109.47, 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[109.47, 180. , 180. , 180. , 180. ],
[109.47, 180. , 180. , 180. , 180. ],
[ 90. , 109.47, 109.47, 180. , 180. ],
[ 90. , 109.47, 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[180. , 180. , 180. , 180. , 180. ],
[120. , 180. , 180. , 180. , 180. ],
[109.47, 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[180. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[180. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[ 90. , 180. , 180. , 180. , 180. ],
[180. , 180. , 180. , 180. , 180. ],
[180. , 180. , 180. , 180. , 180. ],
[180. , 180. , 180. , 180. , 180. ],
[180. , 180. , 180. , 180. , 180. ],
[180. , 180. , 180. , 180. , 180. ],
[180. , 180. , 180. , 180. , 180. ],
[180. , 180. , 180. , 180. , 180. ],
[180. , 180. , 180. , 180. , 180. ],
[180. , 180. , 180. , 180. , 180. ],
[180. , 180. , 180. , 180. , 180. ],
[180. , 180. , 180. , 180. , 180. ],
[180. , 180. , 180. , 180. , 180. ],
[180. , 180. , 180. , 180. , 180. ],
[180. , 180. , 180. , 180. , 180. ],
[180. , 180. , 180. , 180. , 180. ]])
UFF_MAX_COORDINATION =
array([0, 1, 4, 1, 4, 4, 4, 4, 2, 1, 4, 1, 4, 4, 4, 4, 4, 1, 4, 1, 6, 4,
6, 4, 6, 6, 6, 6, 4, 4, 4, 4, 4, 4, 4, 1, 4, 1, 6, 4, 4, 4, 6, 6,
6, 6, 4, 2, 4, 4, 4, 4, 4, 1, 4, 1, 6, 4, 6, 6, 6, 6, 6, 6, 6, 6,
6, 6, 6, 6, 6, 6, 4, 4, 6, 6, 6, 6, 4, 4, 2, 4, 4, 3, 4, 1, 4, 1,
6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0])
CHEMICAL_BLOCKS_NAMES =
['H', 'CNOPSSE', 'HALOGENS', 'ALKALI', 'ALKALINE', 'TRANSITION_METALS', 'POST_METALS', 'METALLOIDS', 'LANTHANIDES', 'ACTINIDES', 'NOBLE GASES']
CHEMICAL_BLOCKS =
array([-1, 0, 10, 3, 4, 7, 1, 1, 1, 2, 10, 3, 4, 6, 7, 1, 1,
2, 10, 3, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 7, 7,
1, 2, 10, 3, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6,
7, 7, 2, 10, 3, 4, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8,
8, 8, 8, 8, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6,
2, 10, 3, 4, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9,
9, 9, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 2, 10,
-1])
CHEMICAL_PROPERTIES =
{'ATOMIC_NUMBER': [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118], 'ATOMIC_MASSES': array([ 0. , 1.008 , 4.002602 , 6.94 ,
9.0121831 , 10.81 , 12.011 , 14.007 ,
15.999 , 18.99840316, 20.1797 , 22.98976928,
24.305 , 26.9815385 , 28.085 , 30.973762 ,
32.06 , 35.45 , 39.948 , 39.0983 ,
40.078 , 44.955908 , 47.867 , 50.9415 ,
51.9961 , 54.938044 , 55.845 , 58.933194 ,
58.6934 , 63.546 , 65.38 , 69.723 ,
72.63 , 74.921595 , 78.971 , 79.904 ,
83.798 , 85.4678 , 87.62 , 88.90584 ,
91.224 , 92.90637 , 95.95 , 97.90721 ,
101.07 , 102.9055 , 106.42 , 107.8682 ,
112.414 , 114.818 , 118.71 , 121.76 ,
127.6 , 126.90447 , 131.293 , 132.90545196,
137.327 , 138.90547 , 140.116 , 140.90766 ,
144.242 , 144.91276 , 150.36 , 151.964 ,
157.25 , 158.92535 , 162.5 , 164.93033 ,
167.259 , 168.93422 , 173.054 , 174.9668 ,
178.49 , 180.94788 , 183.84 , 186.207 ,
190.23 , 192.217 , 195.084 , 196.966569 ,
200.592 , 204.38 , 207.2 , 208.9804 ,
208.98243 , 209.98715 , 222.01758 , 223.01974 ,
226.02541 , 227.02775 , 232.0377 , 231.03588 ,
238.02891 , 237.04817 , 244.06421 , 243.06138 ,
247.07035 , 247.07031 , 251.07959 , 252.083 ,
257.09511 , 258.09843 , 259.101 , 262.11 ,
267.122 , 268.126 , 271.134 , 270.133 ,
269.1338 , 278.156 , 281.165 , 281.166 ,
285.177 , 286.182 , 289.19 , 289.194 ,
293.204 , 293.208 , 294.214 ]), 'EL_STRUCT': array([[ 0, 0, 0, ..., 0, 0, 0],
[ 1, 0, 0, ..., 0, 0, 0],
[ 2, 0, 0, ..., 0, 0, 0],
...,
[ 2, 2, 6, ..., 14, 10, 4],
[ 2, 2, 6, ..., 14, 10, 5],
[ 2, 2, 6, ..., 14, 10, 6]], shape=(119, 19)), 'VALENCE_STRUCTURE': array([[ 0.25, 0.25, 0.25, 0.25],
[ 1. , 0. , 0. , 0. ],
[ 2. , 0. , 0. , 0. ],
[ 1. , 0. , 0. , 0. ],
[ 2. , 0. , 0. , 0. ],
[ 2. , 1. , 0. , 0. ],
[ 2. , 2. , 0. , 0. ],
[ 2. , 3. , 0. , 0. ],
[ 2. , 4. , 0. , 0. ],
[ 2. , 5. , 0. , 0. ],
[ 2. , 6. , 0. , 0. ],
[ 1. , 0. , 0. , 0. ],
[ 2. , 0. , 0. , 0. ],
[ 2. , 1. , 0. , 0. ],
[ 2. , 2. , 0. , 0. ],
[ 2. , 3. , 0. , 0. ],
[ 2. , 4. , 0. , 0. ],
[ 2. , 5. , 0. , 0. ],
[ 2. , 6. , 0. , 0. ],
[ 1. , 0. , 0. , 0. ],
[ 2. , 0. , 0. , 0. ],
[ 2. , 0. , 1. , 0. ],
[ 2. , 0. , 2. , 0. ],
[ 2. , 0. , 3. , 0. ],
[ 1. , 0. , 5. , 0. ],
[ 2. , 0. , 5. , 0. ],
[ 2. , 0. , 6. , 0. ],
[ 2. , 0. , 7. , 0. ],
[ 2. , 0. , 8. , 0. ],
[ 1. , 0. , 10. , 0. ],
[ 2. , 0. , 10. , 0. ],
[ 2. , 1. , 10. , 0. ],
[ 2. , 2. , 10. , 0. ],
[ 2. , 3. , 10. , 0. ],
[ 2. , 4. , 10. , 0. ],
[ 2. , 5. , 10. , 0. ],
[ 2. , 6. , 10. , 0. ],
[ 1. , 0. , 0. , 0. ],
[ 2. , 0. , 0. , 0. ],
[ 2. , 0. , 1. , 0. ],
[ 2. , 0. , 2. , 0. ],
[ 1. , 0. , 4. , 0. ],
[ 1. , 0. , 5. , 0. ],
[ 2. , 0. , 5. , 0. ],
[ 1. , 0. , 7. , 0. ],
[ 1. , 0. , 8. , 0. ],
[ 0. , 0. , 10. , 0. ],
[ 1. , 0. , 10. , 0. ],
[ 2. , 0. , 10. , 0. ],
[ 2. , 1. , 10. , 0. ],
[ 2. , 2. , 10. , 0. ],
[ 2. , 3. , 10. , 0. ],
[ 2. , 4. , 10. , 0. ],
[ 2. , 5. , 10. , 0. ],
[ 2. , 6. , 10. , 0. ],
[ 1. , 0. , 0. , 0. ],
[ 2. , 0. , 0. , 0. ],
[ 2. , 0. , 1. , 0. ],
[ 2. , 0. , 1. , 1. ],
[ 2. , 0. , 0. , 3. ],
[ 2. , 0. , 0. , 4. ],
[ 2. , 0. , 0. , 5. ],
[ 2. , 0. , 0. , 6. ],
[ 2. , 0. , 0. , 7. ],
[ 2. , 0. , 1. , 7. ],
[ 2. , 0. , 0. , 9. ],
[ 2. , 0. , 0. , 10. ],
[ 2. , 0. , 0. , 11. ],
[ 2. , 0. , 0. , 12. ],
[ 2. , 0. , 0. , 13. ],
[ 2. , 0. , 0. , 14. ],
[ 2. , 0. , 1. , 14. ],
[ 2. , 0. , 2. , 14. ],
[ 2. , 0. , 3. , 14. ],
[ 2. , 0. , 4. , 14. ],
[ 2. , 0. , 5. , 14. ],
[ 2. , 0. , 6. , 14. ],
[ 2. , 0. , 7. , 14. ],
[ 1. , 0. , 9. , 14. ],
[ 1. , 0. , 10. , 14. ],
[ 2. , 0. , 10. , 14. ],
[ 2. , 1. , 10. , 14. ],
[ 2. , 2. , 10. , 14. ],
[ 2. , 3. , 10. , 14. ],
[ 2. , 4. , 10. , 14. ],
[ 2. , 5. , 10. , 14. ],
[ 2. , 6. , 10. , 14. ],
[ 1. , 0. , 0. , 0. ],
[ 2. , 0. , 0. , 0. ],
[ 2. , 0. , 1. , 0. ],
[ 2. , 0. , 2. , 0. ],
[ 2. , 0. , 1. , 2. ],
[ 2. , 0. , 1. , 3. ],
[ 2. , 0. , 1. , 4. ],
[ 2. , 0. , 0. , 6. ],
[ 2. , 0. , 0. , 7. ],
[ 2. , 0. , 1. , 7. ],
[ 2. , 0. , 0. , 9. ],
[ 2. , 0. , 0. , 10. ],
[ 2. , 0. , 0. , 11. ],
[ 2. , 0. , 0. , 12. ],
[ 2. , 0. , 0. , 13. ],
[ 2. , 0. , 0. , 14. ],
[ 2. , 1. , 0. , 14. ],
[ 2. , 0. , 2. , 14. ],
[ 2. , 0. , 3. , 14. ],
[ 2. , 0. , 4. , 14. ],
[ 2. , 0. , 5. , 14. ],
[ 2. , 0. , 6. , 14. ],
[ 2. , 0. , 7. , 14. ],
[ 2. , 0. , 8. , 14. ],
[ 2. , 0. , 9. , 14. ],
[ 2. , 0. , 10. , 14. ],
[ 2. , 1. , 10. , 14. ],
[ 2. , 2. , 10. , 14. ],
[ 2. , 3. , 10. , 14. ],
[ 2. , 4. , 10. , 14. ],
[ 2. , 5. , 10. , 14. ],
[ 2. , 6. , 10. , 14. ]]), 'VALENCE_ELECTRONS': array([ 1., 1., 2., 1., 2., 3., 4., 5., 6., 7., 8., 1., 2.,
3., 4., 5., 6., 7., 8., 1., 2., 3., 4., 5., 6., 7.,
8., 9., 10., 11., 12., 13., 14., 15., 16., 17., 18., 1., 2.,
3., 4., 5., 6., 7., 8., 9., 10., 11., 12., 13., 14., 15.,
16., 17., 18., 1., 2., 3., 4., 5., 6., 7., 8., 9., 10.,
11., 12., 13., 14., 15., 16., 17., 18., 19., 20., 21., 22., 23.,
24., 25., 26., 27., 28., 29., 30., 31., 32., 1., 2., 3., 4.,
5., 6., 7., 8., 9., 10., 11., 12., 13., 14., 15., 16., 17.,
18., 19., 20., 21., 22., 23., 24., 25., 26., 27., 28., 29., 30.,
31., 32.]), 'D3_ELECTRONEGATIVITIES': array([1. , 1.23695041, 1.26590957, 0.54341808, 0.99666991,
1.26691604, 1.40028282, 1.55819364, 1.5686644 , 1.57540015,
1.15056627, 0.5593622 , 0.72373742, 1.12910844, 1.1230684 ,
1.52672442, 1.40768172, 1.48154584, 1.31062963, 0.4037414 ,
0.75442607, 0.76482096, 0.98457281, 0.96702598, 1.05266584,
0.93274875, 1.04025281, 0.92738624, 1.0741921 , 1.07900668,
1.04712861, 1.15018618, 1.15388455, 1.36313743, 1.36485106,
1.39801837, 1.18695346, 0.3627387 , 0.58797255, 0.71961946,
0.96158233, 0.89585296, 0.81360499, 1.00794665, 0.92613682,
1.09152285, 1.1490707 , 1.13508911, 1.08853785, 1.11005982,
1.12452195, 1.21642129, 1.36507125, 1.4034 , 1.16653482,
0.34125098, 0.58884173, 0.68441115, 0.56999999, 0.56999999,
0.56999999, 0.56999999, 0.56999999, 0.56999999, 0.56999999,
0.56999999, 0.56999999, 0.56999999, 0.56999999, 0.56999999,
0.56999999, 0.56999999, 0.87936784, 1.02761808, 0.93297476,
1.10172128, 0.97350071, 1.16695666, 1.23997927, 1.18464453,
1.14191734, 1.12334192, 1.01485321, 1.12950808, 1.30804834,
1.33689961, 1.27465977, 1. ]), 'D3_HARDNESSES': array([10. , -0.35015861, 1.04121227, 0.09281243, 0.0941238 ,
0.26629137, 0.19408787, 0.05317918, 0.03151644, 0.32275132,
1.30996037, 0.2420651 , 0.04147733, 0.11634126, 0.13155266,
0.1535065 , 0.15250997, 0.17523529, 0.2877445 , 0.42937314,
0.01896455, 0.07179178, -0.01121381, -0.0309337 , 0.02716319,
-0.01843812, -0.15270393, -0.09192645, -0.13418723, -0.09861139,
0.18338109, 0.08299615, 0.11370033, 0.19005278, 0.10980677,
0.12327841, 0.25345554, 0.58615231, 0.16093861, 0.0454853 ,
-0.02478645, 0.01909943, 0.01402541, -0.03595279, 0.01137752,
-0.03697213, 0.08009416, 0.02274892, 0.12801822, -0.02078702,
0.05284319, 0.0758119 , 0.09663758, 0.09547417, 0.07803344,
0.64913257, 0.15348654, 0.05054344, 0.11 , 0.11 ,
0.11 , 0.11 , 0.11 , 0.11 , 0.11 ,
0.11 , 0.11 , 0.11 , 0.11 , 0.11 ,
0.11 , 0.11 , -0.02786741, 0.01057858, -0.03892226,
-0.04574364, -0.0387408 , -0.03782372, -0.07046855, 0.09546597,
0.21953269, 0.02522348, 0.1526305 , 0.08042611, 0.01878626,
0.08715453, 0.10500484, 10. ]), 'D3_KAPPA': array([ 0. , 0.0491611 , 0.10937243, -0.12349591, -0.02665108,
-0.02631658, 0.06005196, 0.09279548, 0.11689703, 0.15704746,
0.07987901, -0.10002962, -0.07712863, -0.02170561, -0.04964052,
0.14250599, 0.0712666 , 0.1368275 , 0.14877121, -0.10219289,
-0.08979338, -0.08273597, -0.01754829, -0.0276546 , -0.02558926,
-0.08010286, -0.04163215, -0.09369631, -0.03774117, -0.05759708,
0.02431998, -0.0105627 , -0.02692862, 0.07657769, 0.06561608,
0.08006749, 0.141392 , -0.05351029, -0.06701705, -0.07377246,
-0.02927768, -0.03867291, -0.06929825, -0.04485293, -0.04800824,
-0.01484022, 0.07917502, 0.06619243, 0.02434095, -0.01505548,
-0.03030768, 0.01418235, 0.08953411, 0.08967527, 0.07277771,
-0.02129476, -0.06188828, -0.06568203, -0.11 , -0.11 ,
-0.11 , -0.11 , -0.11 , -0.11 , -0.11 ,
-0.11 , -0.11 , -0.11 , -0.11 , -0.11 ,
-0.11 , -0.11 , -0.03585873, -0.031324 , -0.05902379,
-0.02827592, -0.0760626 , -0.02123839, 0.03814822, 0.02146834,
0.01580538, -0.00894298, -0.05864876, -0.01817842, 0.07721851,
0.07936083, 0.05849285, 0. ]), 'D3_VDW_RADII': array([1. , 0.55159092, 0.66205886, 0.90529132, 1.51710827,
2.86070364, 1.88862966, 1.3225029 , 1.23166285, 1.77503721,
1.11955204, 1.28263182, 1.22344336, 1.70936266, 1.54075036,
1.38200579, 2.18849322, 1.36779065, 1.27039703, 1.64466502,
1.58859404, 1.65357953, 1.50021521, 1.30104175, 1.46301827,
1.32928147, 1.02766713, 1.02291377, 0.94343886, 1.14881311,
1.47080755, 1.76901636, 1.98724061, 2.41244711, 2.26739524,
2.95378999, 1.20807752, 1.65941046, 1.6273388 , 1.61344972,
1.63220728, 1.60899928, 1.43501286, 1.54559205, 1.32663678,
1.37644152, 1.36051851, 1.23395526, 1.65734544, 1.5389524 ,
1.97542736, 1.97636542, 2.05432381, 3.80138135, 1.43893803,
1.75505957, 1.59815118, 1.76401732, 1.63999999, 1.63999999,
1.63999999, 1.63999999, 1.63999999, 1.63999999, 1.63999999,
1.63999999, 1.63999999, 1.63999999, 1.63999999, 1.63999999,
1.63999999, 1.63999999, 1.47055223, 1.81127084, 1.40189963,
1.54015481, 1.33721475, 1.57165422, 1.04815857, 1.78342098,
2.79106396, 1.7816084 , 2.47588882, 2.37670734, 1.76613217,
2.66172302, 2.82773085, 1. ]), 'D3_COV_RADII': array([1.88972613, 0.60471236, 0.86927402, 2.51333575, 1.92752065,
1.60626721, 1.4172946 , 1.34170555, 1.19052746, 1.20942472,
1.26611651, 2.9290755 , 2.62671932, 2.38105492, 2.19208231,
2.097596 , 1.94641791, 1.87082887, 1.81413708, 3.70386321,
3.23143168, 2.79679467, 2.57002753, 2.53223301, 2.30546588,
2.24877409, 2.19208231, 2.097596 , 2.07869874, 2.11649326,
2.22987683, 2.3432604 , 2.28656861, 2.28656861, 2.19208231,
2.15428779, 2.21097957, 3.96842487, 3.49599334, 3.08025359,
2.91017824, 2.77789741, 2.60782206, 2.41884944, 2.36215766,
2.36215766, 2.26767135, 2.41884944, 2.57002753, 2.6834111 ,
2.64561658, 2.64561658, 2.57002753, 2.51333575, 2.47554123,
4.38416462, 3.70386321, 3.40150703, 3.08025359, 3.32591799,
3.28812346, 3.2692262 , 3.25032894, 3.17473989, 3.19363716,
3.17473989, 3.15584263, 3.13694537, 3.11804811, 3.09915085,
3.21253442, 3.06135633, 2.87238371, 2.75900015, 2.5889248 ,
2.47554123, 2.4377467 , 2.30546588, 2.32436314, 2.3432604 ,
2.51333575, 2.72120562, 2.72120562, 2.85348645, 2.74010289,
2.77789741, 2.6834111 , 1.88972613]), 'VDW_RADII': array([1. , 3.164697, 2.672999, 5.289595, 4.287516, 3.930227,
3.609691, 3.39813 , 3.24017 , 3.082294, 2.935712, 5.285046,
4.695238, 4.557411, 4.28111 , 4.04323 , 3.899329, 3.744173,
3.600377, 5.738428, 5.27619 , 4.90772 , 4.9297 , 4.83279 ,
4.79999 , 4.66488 , 4.60342 , 4.52547 , 4.45139 , 4.42513 ,
4.303648, 4.46438 , 4.32415 , 4.1502 , 4.1302 , 3.94427 ,
3.819973, 5.819626, 5.430039, 5.28056 , 5.00983 , 4.91457 ,
4.83248 , 4.76586 , 4.70393 , 4.641 , 4.068122, 4.52594 ,
4.41127 , 4.63541 , 4.50173 , 4.36929 , 4.29265 , 4.204918,
4.094343, 6.010321, 5.6863 , 5.49873 , 5.46176 , 5.50273 ,
5.47275 , 5.44278 , 5.41081 , 5.37783 , 5.26295 , 5.31789 ,
5.29469 , 5.25248 , 5.22375 , 5.19277 , 5.16632 , 5.15538 ,
4.95041 , 4.7218 , 4.6615 , 4.60332 , 4.54834 , 4.51384 ,
4.43853 , 4.25951 , 4.223071, 4.46426 , 4.4254 , 4.43853 ,
4.38357 , 4.35459 , 4.24235 , 5.814452, 5.60513 , 5.45346 ,
5.512 , 5.24297 , 5.11196 , 5.22899 , 5.1311 , 5.1214 ,
5.1913 , 5.0915 , 5.0712 , 5.0512 , 5.0213 , 4.9913 ,
4.99639 , 5.82052 , 5.00964 , 4.35459 , 4.32462 , 4.29265 ,
4.25968 , 4.22553 , 4.18856 , 4.1911 , 4.10942 , 4.13041 ,
4.16977 , 4.6919 , nan, 4.7413 , 4.56067 ]), 'C6_FREE': array([1.00000e+00, 6.50000e+00, 1.46000e+00, 1.38700e+03, 2.14000e+02,
9.95000e+01, 4.66000e+01, 2.42000e+01, 1.56000e+01, 9.52000e+00,
6.38000e+00, 1.55600e+03, 6.27000e+02, 5.28000e+02, 3.05000e+02,
1.85000e+02, 1.34000e+02, 9.46000e+01, 6.43000e+01, 3.89700e+03,
2.22100e+03, 1.38300e+03, 1.04400e+03, 8.32000e+02, 6.02000e+02,
5.52000e+02, 4.82000e+02, 4.08000e+02, 3.73000e+02, 2.53000e+02,
2.84000e+02, 4.98000e+02, 3.54000e+02, 2.46000e+02, 2.10000e+02,
1.62000e+02, 1.29600e+02, 4.69100e+03, 3.17000e+03, 1.96858e+03,
1.67791e+03, 1.26361e+03, 1.02873e+03, 1.39087e+03, 6.09754e+02,
4.69000e+02, 1.57500e+02, 3.39000e+02, 4.52000e+02, 7.07046e+02,
5.87417e+02, 4.59322e+02, 3.96000e+02, 3.85000e+02, 2.85900e+02,
6.58208e+03, 5.72700e+03, 3.88450e+03, 3.70833e+03, 3.91184e+03,
3.90875e+03, 3.84768e+03, 3.70869e+03, 3.51171e+03, 2.78153e+03,
3.12441e+03, 2.98429e+03, 2.83995e+03, 2.72412e+03, 2.57678e+03,
2.38753e+03, 2.37180e+03, 1.27480e+03, 1.01992e+03, 8.47930e+02,
7.10200e+02, 5.96670e+02, 3.59100e+02, 3.47100e+02, 2.98000e+02,
3.92000e+02, 7.17440e+02, 6.97000e+02, 5.71000e+02, 5.30920e+02,
4.57530e+02, 4.20600e+02, 4.22444e+03, 4.85132e+03, 3.60441e+03,
4.04754e+03, 2.36742e+03, 1.87710e+03, 2.50788e+03, 2.11727e+03,
2.11098e+03, 2.40322e+03, 1.98582e+03, 1.89192e+03, 1.85110e+03,
1.78707e+03, 1.70100e+03, 1.57818e+03, 1.00000e+00]), 'POLARIZABILITIES': array([1.0000e+00, 4.5000e+00, 1.3800e+00, 1.6400e+02, 3.7701e+01,
2.0501e+01, 1.1302e+01, 7.4020e+00, 5.3020e+00, 3.7408e+00,
2.6600e+00, 1.6301e+02, 7.1204e+01, 5.7801e+01, 3.7307e+01,
2.5010e+01, 1.9401e+01, 1.4602e+01, 1.1100e+01, 2.9001e+02,
1.6104e+02, 9.7100e+03, 1.0010e+04, 8.7100e+03, 8.3120e+03,
6.8090e+01, 6.2040e+01, 5.5040e+01, 4.9030e+01, 4.7010e+01,
3.8703e+01, 5.0030e+01, 4.0010e+01, 3.0010e+01, 2.9010e+01,
2.1010e+01, 1.6800e+01, 3.2001e+02, 1.9701e+02, 1.6212e+04,
1.1213e+04, 9.8080e+01, 8.7060e+01, 7.9100e+03, 7.2100e+03,
6.6100e+03, 2.6101e+01, 5.5080e+01, 4.6020e+01, 6.5040e+01,
5.3060e+01, 4.3020e+01, 3.8040e+01, 3.2901e+01, 2.7302e+01,
4.0101e+02, 2.7210e+04, 2.1520e+04, 2.0520e+04, 2.1620e+04,
2.0820e+04, 2.0020e+04, 1.9220e+04, 1.8420e+04, 1.5820e+04,
1.7020e+04, 1.6515e+04, 1.5610e+04, 1.5015e+04, 1.4415e+04,
1.3906e+02, 1.3707e+02, 1.0306e+02, 7.4200e+03, 6.8150e+03,
6.2030e+01, 5.7030e+01, 5.4070e+01, 4.8040e+01, 3.6030e+01,
3.3904e+01, 5.0020e+01, 4.7030e+01, 4.8040e+01, 4.4040e+01,
4.2040e+01, 3.5020e+01, 3.1802e+02, 2.4604e+02, 2.0312e+04,
2.1754e+04, 1.5420e+04, 1.2917e+04, 1.5120e+04, 1.3220e+04,
1.3125e+04, 1.4425e+04, 1.2525e+04, 1.2220e+04, 1.1820e+04,
1.1320e+04, 1.0920e+04, 1.1006e+02, 3.2020e+04, 1.1210e+04,
4.2040e+01, 4.0040e+01, 3.8040e+01, 3.6040e+01, 3.4030e+01,
3.2030e+01, 3.2060e+01, 2.8020e+01, 2.9020e+01, 3.1040e+01,
7.1200e+03, nan, 7.6150e+03, 5.8060e+01]), 'PAULING_ELECTRONEGATIVITY': array([0. , 2.2 , 4.42, 0.98, 1.57, 2.04, 2.55, 3.04, 3.44, 3.98, 4.44,
0.93, 1.31, 1.61, 1.9 , 2.19, 2.58, 3.16, 3.57, 0.82, 1. , 1.36,
1.54, 1.63, 1.66, 1.55, 1.83, 1.88, 1.91, 1.9 , 1.65, 1.81, 2.01,
2.18, 2.55, 2.96, 3.37, 0.82, 0.95, 1.22, 1.33, 1.6 , 2.16, 1.9 ,
2.2 , 2.28, 2.2 , 1.93, 1.69, 1.78, 1.96, 2.05, 2.1 , 2.66, 3.12,
0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. ,
0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. ,
0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. ,
0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. ,
0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. ,
0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. ]), 'SJS_COORDINATES': array([[ 0, 0, 0, 0],
[ 0, 1, 1, 0],
[ 0, 1, -1, 0],
[ 0, 2, 1, 0],
[ 0, 2, -1, 0],
[ 1, 3, 1, -1],
[ 1, 3, 2, 0],
[ 1, 3, 1, 1],
[ 1, 3, -1, -1],
[ 1, 3, -2, 0],
[ 1, 3, -1, 1],
[ 0, 3, 1, 0],
[ 0, 3, -1, 0],
[ 1, 4, 1, -1],
[ 1, 4, 2, 0],
[ 1, 4, 1, 1],
[ 1, 4, -1, -1],
[ 1, 4, -2, 0],
[ 1, 4, -1, 1],
[ 0, 4, 1, 0],
[ 0, 4, -1, 0],
[ 2, 5, 1, -2],
[ 2, 5, 2, -1],
[ 2, 5, 3, 0],
[ 2, 5, 2, 1],
[ 2, 5, 1, 2],
[ 2, 5, -1, -2],
[ 2, 5, -2, -1],
[ 2, 5, -3, 0],
[ 2, 5, -2, 1],
[ 2, 5, -1, 2],
[ 1, 5, 1, -1],
[ 1, 5, 2, 0],
[ 1, 5, 1, 1],
[ 1, 5, -1, -1],
[ 1, 5, -2, 0],
[ 1, 5, -1, 1],
[ 0, 5, 1, 0],
[ 0, 5, -1, 0],
[ 2, 6, 1, -2],
[ 2, 6, 2, -1],
[ 2, 6, 3, 0],
[ 2, 6, 2, 1],
[ 2, 6, 1, 2],
[ 2, 6, -1, -2],
[ 2, 6, -2, -1],
[ 2, 6, -3, 0],
[ 2, 6, -2, 1],
[ 2, 6, -1, 2],
[ 1, 6, 1, -1],
[ 1, 6, 2, 0],
[ 1, 6, 1, 1],
[ 1, 6, -1, -1],
[ 1, 6, -2, 0],
[ 1, 6, -1, 1],
[ 0, 6, 1, 0],
[ 0, 6, -1, 0],
[ 2, 7, 1, -2],
[ 3, 7, 1, -3],
[ 3, 7, 2, -2],
[ 3, 7, 3, -1],
[ 3, 7, 4, 0],
[ 3, 7, 3, 1],
[ 3, 7, 2, 2],
[ 3, 7, 1, 3],
[ 3, 7, -1, -3],
[ 3, 7, -2, -2],
[ 3, 7, -3, -1],
[ 3, 7, -4, 0],
[ 3, 7, -3, 1],
[ 3, 7, -2, 2],
[ 3, 7, -1, 3],
[ 2, 7, 2, -1],
[ 2, 7, 3, 0],
[ 2, 7, 2, 1],
[ 2, 7, 1, 2],
[ 2, 7, -1, -2],
[ 2, 7, -2, -1],
[ 2, 7, -3, 0],
[ 2, 7, -2, 1],
[ 2, 7, -1, 2],
[ 1, 7, 1, -1],
[ 1, 7, 2, 0],
[ 1, 7, 1, 1],
[ 1, 7, -1, -1],
[ 1, 7, -2, 0],
[ 1, 7, -1, 1],
[ 0, 7, 1, 0],
[ 0, 7, -1, 0],
[ 2, 8, 1, -2],
[ 3, 8, 1, -3],
[ 3, 8, 2, -2],
[ 3, 8, 3, -1],
[ 3, 8, 4, 0],
[ 3, 8, 3, 1],
[ 3, 8, 2, 2],
[ 3, 8, 1, 3],
[ 3, 8, -1, -3],
[ 3, 8, -2, -2],
[ 3, 8, -3, -1],
[ 3, 8, -4, 0],
[ 3, 8, -3, 1],
[ 3, 8, -2, 2],
[ 3, 8, -1, 3],
[ 2, 8, 2, -1],
[ 2, 8, 3, 0],
[ 2, 8, 2, 1],
[ 2, 8, 1, 2],
[ 2, 8, -1, -2],
[ 2, 8, -2, -1],
[ 2, 8, -3, 0],
[ 2, 8, -2, 1],
[ 2, 8, -1, 2],
[ 1, 8, 1, -1],
[ 1, 8, 2, 0],
[ 1, 8, 1, 1],
[ 1, 8, -1, -1],
[ 1, 8, -2, 0],
[ 1, 8, -1, 1]]), 'ATOMIC_IONIZATION_ENERGY': array([3.80879803e-09, 4.99714302e-01, 9.03561158e-01, 1.98133674e-01,
3.42601383e-01, 3.04932371e-01, 4.13825906e-01, 5.34107748e-01,
5.00437974e-01, 6.40258950e-01, 7.92496607e-01, 1.88840207e-01,
2.80975031e-01, 2.19958086e-01, 2.99561965e-01, 3.85374185e-01,
3.80727451e-01, 4.76556810e-01, 5.79165829e-01, 1.59512462e-01,
2.24642908e-01, 2.41135004e-01, 2.50923614e-01, 2.47914664e-01,
2.48676424e-01, 2.73205083e-01, 2.90420850e-01, 2.89621003e-01,
2.80746503e-01, 2.83945893e-01, 3.45229454e-01, 2.20453230e-01,
2.90230410e-01, 3.60693174e-01, 3.58407895e-01, 4.34164888e-01,
5.14492438e-01, 1.53494561e-01, 2.09293452e-01, 2.28527882e-01,
2.43801162e-01, 2.48371720e-01, 2.60636049e-01, 2.61626337e-01,
2.70500836e-01, 2.74119195e-01, 3.06379714e-01, 2.78423136e-01,
3.30527493e-01, 2.12645194e-01, 2.69891429e-01, 3.17653756e-01,
3.31098813e-01, 3.84079194e-01, 4.45781722e-01, 1.43096542e-01,
1.91544453e-01, 2.04951422e-01, 2.03618343e-01, 2.00723656e-01,
2.03047023e-01, 2.05675094e-01, 2.07617581e-01, 2.08379340e-01,
2.26014075e-01, 2.15501793e-01, 2.18244127e-01, 2.21291166e-01,
2.24452468e-01, 2.27270979e-01, 2.29822873e-01, 1.99390577e-01,
2.50809351e-01, 2.89849530e-01, 2.93277449e-01, 2.89468651e-01,
3.19939035e-01, 3.35174227e-01, 3.31365429e-01, 3.39021113e-01,
3.83584050e-01, 2.24490556e-01, 2.72557587e-01, 2.67758502e-01,
3.09312488e-01, 3.42410943e-01, 3.94972356e-01, 1.44734325e-01,
1.93982084e-01, 1.90059022e-01, 2.23576445e-01, 2.16339728e-01,
2.27613771e-01, 2.30241841e-01, 2.22700421e-01, 2.20148526e-01,
2.21291166e-01, 2.28908762e-01, 2.31574920e-01, 2.35764598e-01,
2.38811637e-01, 2.41858675e-01, 2.44524834e-01, 1.79013508e-01,
2.20910286e-01, 3.80879803e-09, 3.80879803e-09, 3.80879803e-09,
3.80879803e-09, 3.80879803e-09, 3.80879803e-09, 3.80879803e-09,
3.80879803e-09, 3.80879803e-09, 3.80879803e-09, 3.80879803e-09,
3.80879803e-09, 3.80879803e-09, 3.80879803e-09]), 'ATOMIC_ELECTRON_AFFINITY': array([ 3.80879803e-09, 2.77162424e-02, -1.82822306e-02, 2.27126244e-02,
-1.82822306e-02, 1.02795650e-02, 4.63820189e-02, -2.58998266e-03,
5.36945303e-02, 1.24991040e-01, -4.41820572e-02, 2.01359726e-02,
-1.52351921e-02, 1.59063023e-02, 5.10637935e-02, 2.74374384e-02,
7.63321214e-02, 1.32765177e-01, -3.65644611e-02, 1.84281075e-02,
9.02685134e-04, 6.59188676e-03, 2.77623289e-03, 1.93909717e-02,
2.48398381e-02, -1.90439902e-02, 5.63130789e-03, 2.43370768e-02,
4.25252300e-02, 4.54142034e-02, -2.20910286e-02, 1.10676053e-02,
4.52999394e-02, 2.95753167e-02, 7.42555647e-02, 1.23609208e-01,
-3.65644611e-02, 1.78571687e-02, 1.91315925e-03, 1.14397249e-02,
1.59230611e-02, 3.37139567e-02, 2.74602912e-02, 2.01866296e-02,
3.84498162e-02, 4.19996159e-02, 2.06589205e-02, 4.79382938e-02,
-2.58998266e-02, 1.41089306e-02, 4.08676411e-02, 3.84913321e-02,
7.24284843e-02, 1.12417817e-01, -2.93277449e-02, 1.73309071e-02,
5.31479678e-03, 2.04894290e-02, 2.20552259e-02, 4.01409225e-03,
3.58255543e-03, 4.74195355e-03, 5.95315133e-03, 4.26585380e-03,
7.80803597e-03, 4.82574711e-03, 5.52275715e-04, 1.24204904e-02,
1.14644821e-02, 3.77071005e-02, -7.35098021e-04, 8.77547067e-03,
6.54351502e-03, 1.20853162e-02, 2.99980933e-02, 2.21938661e-03,
3.96031202e-02, 5.74778094e-02, 7.80959758e-02, 8.48398336e-02,
-1.82822306e-02, 1.17615683e-02, 1.31091211e-02, 3.46295917e-02,
5.18377412e-02, 8.87781307e-02, -2.58998266e-02, 1.78594540e-02,
3.67491878e-03, 1.28623110e-02, 2.23321255e-02, 2.01980560e-02,
1.15749372e-02, 1.74633390e-02, -1.84079209e-02, 3.78213645e-03,
1.03485043e-02, -6.29365787e-02, -3.70634137e-02, -1.08931624e-02,
1.29346781e-02, 3.57684223e-02, -8.50199897e-02, -1.14416293e-02,
3.80879803e-09, 3.80879803e-09, 3.80879803e-09, 3.80879803e-09,
3.80879803e-09, 3.80879803e-09, 3.80879803e-09, 3.80879803e-09,
3.80879803e-09, 3.80879803e-09, 3.80879803e-09, 3.80879803e-09,
3.80879803e-09, 3.80879803e-09, 3.80879803e-09]), 'GTO_EXPONENTS': array([1. , 0.53433752, 0.70211598, 0.16683852, 0.18912513,
0.19595732, 0.20688384, 0.2214398 , 0.22396731, 0.23125759,
0.2445383 , 0.09589294, 0.10079468, 0.10028848, 0.10521961,
0.10847672, 0.11561836, 0.11371405, 0.12128835, 0.06022329,
0.05939538, 0.06079193, 0.06203768, 0.06290469, 0.06388265,
0.0655214 , 0.06692644, 0.0678793 , 0.06856123, 0.06958759,
0.07236231, 0.06957556, 0.07259047, 0.07568726, 0.07656852,
0.07990717, 0.08346066, 0.04317281, 0.04520584, 0.04653338,
0.04767222, 0.04844559, 0.04938435, 0.05029176, 0.05112821,
0.05196979, 0.05356553, 0.05359932, 0.05573995, 0.0534154 ,
0.05569072, 0.05774494, 0.05889813, 0.06115559, 0.06370219,
0.03224362, 0.03283207, 0.03342514, 0.03402286, 0.03462524,
0.0352323 , 0.03584405, 0.03646052, 0.0370817 , 0.03770761,
0.03833826, 0.03897366, 0.03961383, 0.04025877, 0.04090849,
0.041563 , 0.04222231, 0.04288642, 0.04355534, 0.04422907,
0.04490763, 0.04559102, 0.04627925, 0.04697231, 0.04767022,
0.04837299, 0.0490806 , 0.04979308, 0.05051042, 0.05123262,
0.0519597 , 0.05269165, 0.03578427, 0.03639175, 0.03700414,
0.03762147, 0.03824372, 0.03887091, 0.03950302, 0.04014007,
0.04078205, 0.04142897, 0.04208082, 0.04273761, 0.04339934,
0.04406602, 0.04473763, 0.04541418, 0.04609568, 0.04678212,
0.0474735 , 0.04816984, 0.04887111, 0.04957734, 0.05028851,
0.05100463, 0.0517257 , 0.05245172, 0.05318269, 0.05391862,
0.05465949, 0.05540532, 0.0561561 , 1. ]), 'MULTIPLICITY': array([1, 2, 1, 2, 1, 2, 3, 4, 3, 2, 1, 2, 1, 2, 3, 4, 3, 2, 1, 2, 1, 2,
3, 4, 7, 6, 5, 4, 3, 2, 1, 2, 3, 4, 3, 2, 1, 2, 1, 2, 3, 6, 7, 6,
5, 4, 1, 2, 1, 2, 3, 4, 3, 2, 1, 2, 1, 2, 1, 4, 5, 6, 7, 8, 9, 6,
5, 4, 3, 2, 1, 2, 3, 4, 5, 6, 5, 4, 3, 2, 1, 2, 3, 4, 3, 2, 1, 2,
1, 2, 3, 4, 5, 6, 7, 8, 9, 6, 5, 4, 3, 2, 1, 2, 3, 4, 5, 6, 5, 4,
3, 2, 1, 2, 3, 4, 3, 2, 1, 1]), 'OXIDATION_STATES': [[0], [1, -1], [0], [1], [2], [3], [4, 2, -4], [5, 4, 3, 2, 1, -1, -2, -3], [-2], [-1], [0], [1], [2], [3], [4, 2, -4], [5, 3, -3], [6, 4, -2], [7, 5, 1, -1], [0], [1], [2], [3], [4, 3, 2], [5, 4, 3, 2], [6, 3, 2], [7, 4, 3, 2], [3, 2], [3, 2], [3, 2], [2, 1], [2], [3], [4, 2], [5, 3, -3], [6, 4, -2], [5, 1, -1], [0], [1], [2], [3], [4], [5, 3], [6], [7, 6, 4], [3], [3], [3, 2], [1], [2], [3], [4, 2], [5, 3, -3], [6, 4, -2], [7, 5, 1, -1], [0], [1], [2], [3], [4, 3], [3], [3], [3], [3, 2], [3, 2], [3], [3], [3], [3], [3], [3], [3, 2], [3], [4], [5], [6], [7, 6, 4], [4, 3], [4, 3], [4, 2], [3, 1], [2, 1], [3, 1], [4, 2], [5, 3], [4, 2], [7, 5, 3, 1, -1], [0], [1], [2], [3], [4], [5, 4], [6, 5, 4, 3], [6, 5, 4, 3], [6, 5, 4, 3], [6, 5, 4, 3], [3], [4, 3], [3], [3], [3], [3, 2], [3, 2], [3], [4], [5, 4, 3], [6, 5, 4, 3, 0], [7, 5, 4, 3], [8, 6, 5, 4, 3, 2], [9, 8, 6, 4, 3, 1], [8, 6, 4, 2, 0], [5, 3, 1, -1], [2, 1, 0], [0], [6, 4, 2, 1, 0], [3, 1], [4, 2, -2], [5, 3, 1, -1], [6, 4, 2, 1, 0, -1]]}