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 AtomicUnits as 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 160EL_STRUCT = [[0] * 19] * len(PERIODIC_TABLE) 161#########################1s 2s 2p 3s 3p 4s 3d 4p 5s 4d 5p 6s 4f 5d 6p 7s 5f 6d 7p 162EL_STRUCT[1] = [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # H 163EL_STRUCT[2] = [2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # He 164EL_STRUCT[3] = [2, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Li 165EL_STRUCT[4] = [2, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Be 166EL_STRUCT[5] = [2, 2, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # B 167EL_STRUCT[6] = [2, 2, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # C 168EL_STRUCT[7] = [2, 2, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # N 169EL_STRUCT[8] = [2, 2, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # O 170EL_STRUCT[9] = [2, 2, 5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # F 171EL_STRUCT[10] = [2, 2, 6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Ne 172##########################1s 2s 2p 3s 3p 4s 3d 4p 5s 4d 5p 6s 4f 5d 6p 173EL_STRUCT[11] = [2, 2, 6, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Na 174EL_STRUCT[12] = [2, 2, 6, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Mg 175EL_STRUCT[13] = [2, 2, 6, 2, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Al 176EL_STRUCT[14] = [2, 2, 6, 2, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Si 177EL_STRUCT[15] = [2, 2, 6, 2, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # P 178EL_STRUCT[16] = [2, 2, 6, 2, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # S 179EL_STRUCT[17] = [2, 2, 6, 2, 5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Cl 180EL_STRUCT[18] = [2, 2, 6, 2, 6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Ar 181##########################1s 2s 2p 3s 3p 4s 3d 4p 5s 4d 5p 6s 4f 5d 6p 182EL_STRUCT[19] = [2, 2, 6, 2, 6, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # K 183EL_STRUCT[20] = [2, 2, 6, 2, 6, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Ca 184EL_STRUCT[21] = [2, 2, 6, 2, 6, 2, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Sc 185EL_STRUCT[22] = [2, 2, 6, 2, 6, 2, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Ti 186EL_STRUCT[23] = [2, 2, 6, 2, 6, 2, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # V 187EL_STRUCT[24] = [2, 2, 6, 2, 6, 1, 5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Cr 188EL_STRUCT[25] = [2, 2, 6, 2, 6, 2, 5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Mn 189EL_STRUCT[26] = [2, 2, 6, 2, 6, 2, 6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Fe 190EL_STRUCT[27] = [2, 2, 6, 2, 6, 2, 7, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Co 191EL_STRUCT[28] = [2, 2, 6, 2, 6, 2, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Ni 192EL_STRUCT[29] = [2, 2, 6, 2, 6, 1, 10, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Cu 193EL_STRUCT[30] = [2, 2, 6, 2, 6, 2, 10, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Zn 194###########################1s 2s 2p 3s 3p 4s 3d 4p 5s 4d 5p 6s 4f 5d 6p 195EL_STRUCT[31] = [2, 2, 6, 2, 6, 2, 10, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Ga 196EL_STRUCT[32] = [2, 2, 6, 2, 6, 2, 10, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Ge 197EL_STRUCT[33] = [2, 2, 6, 2, 6, 2, 10, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # As 198EL_STRUCT[34] = [2, 2, 6, 2, 6, 2, 10, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Se 199EL_STRUCT[35] = [2, 2, 6, 2, 6, 2, 10, 5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Br 200EL_STRUCT[36] = [2, 2, 6, 2, 6, 2, 10, 6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Kr 201###########################1s 2s 2p 3s 3p 4s 3d 4p 5s 4d 5p 6s 4f 5d 6p 202EL_STRUCT[37] = [2, 2, 6, 2, 6, 2, 10, 6, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Rb 203EL_STRUCT[38] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Sr 204EL_STRUCT[39] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Y 205EL_STRUCT[40] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Zr 206EL_STRUCT[41] = [2, 2, 6, 2, 6, 2, 10, 6, 1, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Nb 207EL_STRUCT[42] = [2, 2, 6, 2, 6, 2, 10, 6, 1, 5, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Mo 208EL_STRUCT[43] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 5, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Tc 209EL_STRUCT[44] = [2, 2, 6, 2, 6, 2, 10, 6, 1, 7, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Ru 210EL_STRUCT[45] = [2, 2, 6, 2, 6, 2, 10, 6, 1, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Rh 211EL_STRUCT[46] = [2, 2, 6, 2, 6, 2, 10, 6, 0, 10, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Pd 212EL_STRUCT[47] = [2, 2, 6, 2, 6, 2, 10, 6, 1, 10, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Ag 213EL_STRUCT[48] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 0, 0, 0, 0, 0, 0, 0, 0, 0] # Cd 214###########################1s 2s 2p 3s 3p 4s 3d 4p 5s 4d 5p 6s 4f 5d 6p 215EL_STRUCT[49] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 1, 0, 0, 0, 0, 0, 0, 0, 0] # In 216EL_STRUCT[50] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 2, 0, 0, 0, 0, 0, 0, 0, 0] # Sn 217EL_STRUCT[51] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 3, 0, 0, 0, 0, 0, 0, 0, 0] # Sb 218EL_STRUCT[52] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 4, 0, 0, 0, 0, 0, 0, 0, 0] # Te 219EL_STRUCT[53] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 5, 0, 0, 0, 0, 0, 0, 0, 0] # I 220EL_STRUCT[54] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 0, 0, 0, 0, 0, 0, 0, 0] # Xe 221###########################1s 2s 2p 3s 3p 4s 3d 4p 5s 4d 5p 6s 4f 5d 6p 222EL_STRUCT[55] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 1, 0, 0, 0, 0, 0, 0, 0] # Cs 223EL_STRUCT[56] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 0, 0, 0, 0, 0, 0, 0] # Ba 224EL_STRUCT[57] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 0, 1, 0, 0, 0, 0, 0] # La 225EL_STRUCT[58] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 1, 1, 0, 0, 0, 0, 0] # Ce 226EL_STRUCT[59] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 3, 0, 0, 0, 0, 0, 0] # Pr 227EL_STRUCT[60] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 4, 0, 0, 0, 0, 0, 0] # Nd 228EL_STRUCT[61] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 5, 0, 0, 0, 0, 0, 0] # Pm 229EL_STRUCT[62] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 6, 0, 0, 0, 0, 0, 0] # Sm 230EL_STRUCT[63] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 7, 0, 0, 0, 0, 0, 0] # Eu 231EL_STRUCT[64] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 7, 1, 0, 0, 0, 0, 0] # Gd 232EL_STRUCT[65] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 9, 0, 0, 0, 0, 0, 0] # Tb 233EL_STRUCT[66] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 10, 0, 0, 0, 0, 0, 0] # Dy 234EL_STRUCT[67] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 11, 0, 0, 0, 0, 0, 0] # Ho 235EL_STRUCT[68] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 12, 0, 0, 0, 0, 0, 0] # Er 236EL_STRUCT[69] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 13, 0, 0, 0, 0, 0, 0] # Tm 237EL_STRUCT[70] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 0, 0, 0, 0, 0, 0] # Yb 238###########################1s 2s 2p 3s 3p 4s 3d 4p 5s 4d 5p 6s 4f 5d 6p 239EL_STRUCT[71] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 1, 0, 0, 0, 0, 0] # Lu 240EL_STRUCT[71] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 2, 0, 0, 0, 0, 0] # Hf 241EL_STRUCT[73] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 3, 0, 0, 0, 0, 0] # Ta 242EL_STRUCT[74] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 4, 0, 0, 0, 0, 0] # W 243EL_STRUCT[75] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 5, 0, 0, 0, 0, 0] # Re 244EL_STRUCT[76] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 6, 0, 0, 0, 0, 0] # Os 245EL_STRUCT[77] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 7, 0, 0, 0, 0, 0] # Ir 246EL_STRUCT[78] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 1, 14, 9, 0, 0, 0, 0, 0] # Pt 247EL_STRUCT[79] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 1, 14, 10, 0, 0, 0, 0, 0] # Au 248EL_STRUCT[80] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 0, 0, 0, 0, 0] # Hg 249###########################1s 2s 2p 3s 3p 4s 3d 4p 5s 4d 5p 6s 4f 5d 6p 250EL_STRUCT[81] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 1, 0, 0, 0, 0] # Tl 251EL_STRUCT[82] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 2, 0, 0, 0, 0] # Pb 252EL_STRUCT[83] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 3, 0, 0, 0, 0] # Bi 253EL_STRUCT[84] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 4, 0, 0, 0, 0] # Po 254EL_STRUCT[85] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 5, 0, 0, 0, 0] # At 255EL_STRUCT[86] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 0, 0, 0, 0] # Rn 256###########################1s 2s 2p 3s 3p 4s 3d 4p 5s 4d 5p 6s 4f 5d 6p 7s 5f 6d 7p 257EL_STRUCT[87] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 1, 0, 0, 0] # Fr 258EL_STRUCT[88] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 0, 0, 0] # Ra 259EL_STRUCT[89] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 0, 1, 0] # Ac 260EL_STRUCT[90] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 0, 2, 0] # Th 261EL_STRUCT[91] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 2, 1, 0] # Pa 262EL_STRUCT[92] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 3, 1, 0] # U 263EL_STRUCT[93] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 4, 1, 0] # Np 264EL_STRUCT[94] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 6, 0, 0] # Pu 265EL_STRUCT[95] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 7, 0, 0] # Am 266EL_STRUCT[96] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 7, 1, 0] # Cm 267EL_STRUCT[97] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 9, 0, 0] # Bk 268EL_STRUCT[98] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 10, 0, 0] # Cf 269EL_STRUCT[99] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 11, 0, 0] # Es 270EL_STRUCT[100] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 12, 0, 0] # Fm 271EL_STRUCT[101] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 13, 0, 0] # Md 272EL_STRUCT[102] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 0, 0] # No 273EL_STRUCT[103] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 0, 1] # Lr 274EL_STRUCT[104] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 2, 0] # Rf 275EL_STRUCT[105] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 3, 0] # Db 276EL_STRUCT[106] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 4, 0] # Sg 277EL_STRUCT[107] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 5, 0] # Bh 278EL_STRUCT[108] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 6, 0] # Hs 279EL_STRUCT[109] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 7, 0] # Mt 280EL_STRUCT[110] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 8, 0] # Ds 281EL_STRUCT[111] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 9, 0] # Rg 282EL_STRUCT[112] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 10, 0] # Cn 283EL_STRUCT[113] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 10, 1] # Nh 284EL_STRUCT[114] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 10, 2] # Fl 285EL_STRUCT[115] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 10, 3] # Mc 286EL_STRUCT[116] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 10, 4] # Lv 287EL_STRUCT[117] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 10, 5] # Ts 288EL_STRUCT[118] = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6, 2, 14, 10, 6] # Og 289EL_STRUCT = np.array(EL_STRUCT, dtype=int) 290 291 292VALENCE_STRUCTURE = [[0.25] * 4] * len(PERIODIC_TABLE) 293######################vs vp vd vf 294VALENCE_STRUCTURE[1] = [1, 0, 0, 0] # H 295VALENCE_STRUCTURE[2] = [2, 0, 0, 0] # He 296VALENCE_STRUCTURE[3] = [1, 0, 0, 0] # Li 297VALENCE_STRUCTURE[4] = [2, 0, 0, 0] # Be 298VALENCE_STRUCTURE[5] = [2, 1, 0, 0] # B 299VALENCE_STRUCTURE[6] = [2, 2, 0, 0] # C 300VALENCE_STRUCTURE[7] = [2, 3, 0, 0] # N 301VALENCE_STRUCTURE[8] = [2, 4, 0, 0] # O 302VALENCE_STRUCTURE[9] = [2, 5, 0, 0] # F 303VALENCE_STRUCTURE[10] = [2, 6, 0, 0] # Ne 304VALENCE_STRUCTURE[11] = [1, 0, 0, 0] # Na 305VALENCE_STRUCTURE[12] = [2, 0, 0, 0] # Mg 306VALENCE_STRUCTURE[13] = [2, 1, 0, 0] # Al 307VALENCE_STRUCTURE[14] = [2, 2, 0, 0] # Si 308VALENCE_STRUCTURE[15] = [2, 3, 0, 0] # P 309VALENCE_STRUCTURE[16] = [2, 4, 0, 0] # S 310VALENCE_STRUCTURE[17] = [2, 5, 0, 0] # Cl 311VALENCE_STRUCTURE[18] = [2, 6, 0, 0] # Ar 312VALENCE_STRUCTURE[19] = [1, 0, 0, 0] # K 313VALENCE_STRUCTURE[20] = [2, 0, 0, 0] # Ca 314VALENCE_STRUCTURE[21] = [2, 0, 1, 0] # Sc 315VALENCE_STRUCTURE[22] = [2, 0, 2, 0] # Ti 316VALENCE_STRUCTURE[23] = [2, 0, 3, 0] # V 317VALENCE_STRUCTURE[24] = [1, 0, 5, 0] # Cr 318VALENCE_STRUCTURE[25] = [2, 0, 5, 0] # Mn 319VALENCE_STRUCTURE[26] = [2, 0, 6, 0] # Fe 320VALENCE_STRUCTURE[27] = [2, 0, 7, 0] # Co 321VALENCE_STRUCTURE[28] = [2, 0, 8, 0] # Ni 322VALENCE_STRUCTURE[29] = [1, 0, 10, 0] # Cu 323VALENCE_STRUCTURE[30] = [2, 0, 10, 0] # Zn 324VALENCE_STRUCTURE[31] = [2, 1, 10, 0] # Ga 325VALENCE_STRUCTURE[32] = [2, 2, 10, 0] # Ge 326VALENCE_STRUCTURE[33] = [2, 3, 10, 0] # As 327VALENCE_STRUCTURE[34] = [2, 4, 10, 0] # Se 328VALENCE_STRUCTURE[35] = [2, 5, 10, 0] # Br 329VALENCE_STRUCTURE[36] = [2, 6, 10, 0] # Kr 330VALENCE_STRUCTURE[37] = [1, 0, 0, 0] # Rb 331VALENCE_STRUCTURE[38] = [2, 0, 0, 0] # Sr 332VALENCE_STRUCTURE[39] = [2, 0, 1, 0] # Y 333VALENCE_STRUCTURE[40] = [2, 0, 2, 0] # Zr 334VALENCE_STRUCTURE[41] = [1, 0, 4, 0] # Nb 335VALENCE_STRUCTURE[42] = [1, 0, 5, 0] # Mo 336VALENCE_STRUCTURE[43] = [2, 0, 5, 0] # Tc 337VALENCE_STRUCTURE[44] = [1, 0, 7, 0] # Ru 338VALENCE_STRUCTURE[45] = [1, 0, 8, 0] # Rh 339VALENCE_STRUCTURE[46] = [0, 0, 10, 0] # Pd 340VALENCE_STRUCTURE[47] = [1, 0, 10, 0] # Ag 341VALENCE_STRUCTURE[48] = [2, 0, 10, 0] # Cd 342VALENCE_STRUCTURE[49] = [2, 1, 10, 0] # In 343VALENCE_STRUCTURE[50] = [2, 2, 10, 0] # Sn 344VALENCE_STRUCTURE[51] = [2, 3, 10, 0] # Sb 345VALENCE_STRUCTURE[52] = [2, 4, 10, 0] # Te 346VALENCE_STRUCTURE[53] = [2, 5, 10, 0] # I 347VALENCE_STRUCTURE[54] = [2, 6, 10, 0] # Xe 348VALENCE_STRUCTURE[55] = [1, 0, 0, 0] # Cs 349VALENCE_STRUCTURE[56] = [2, 0, 0, 0] # Ba 350VALENCE_STRUCTURE[57] = [2, 0, 1, 0] # La 351VALENCE_STRUCTURE[58] = [2, 0, 1, 1] # Ce 352VALENCE_STRUCTURE[59] = [2, 0, 0, 3] # Pr 353VALENCE_STRUCTURE[60] = [2, 0, 0, 4] # Nd 354VALENCE_STRUCTURE[61] = [2, 0, 0, 5] # Pm 355VALENCE_STRUCTURE[62] = [2, 0, 0, 6] # Sm 356VALENCE_STRUCTURE[63] = [2, 0, 0, 7] # Eu 357VALENCE_STRUCTURE[64] = [2, 0, 1, 7] # Gd 358VALENCE_STRUCTURE[65] = [2, 0, 0, 9] # Tb 359VALENCE_STRUCTURE[66] = [2, 0, 0, 10] # Dy 360VALENCE_STRUCTURE[67] = [2, 0, 0, 11] # Ho 361VALENCE_STRUCTURE[68] = [2, 0, 0, 12] # Er 362VALENCE_STRUCTURE[69] = [2, 0, 0, 13] # Tm 363VALENCE_STRUCTURE[70] = [2, 0, 0, 14] # Yb 364VALENCE_STRUCTURE[71] = [2, 0, 1, 14] # Lu 365VALENCE_STRUCTURE[72] = [2, 0, 2, 14] # Hf 366VALENCE_STRUCTURE[73] = [2, 0, 3, 14] # Ta 367VALENCE_STRUCTURE[74] = [2, 0, 4, 14] # W 368VALENCE_STRUCTURE[75] = [2, 0, 5, 14] # Re 369VALENCE_STRUCTURE[76] = [2, 0, 6, 14] # Os 370VALENCE_STRUCTURE[77] = [2, 0, 7, 14] # Ir 371VALENCE_STRUCTURE[78] = [1, 0, 9, 14] # Pt 372VALENCE_STRUCTURE[79] = [1, 0, 10, 14] # Au 373VALENCE_STRUCTURE[80] = [2, 0, 10, 14] # Hg 374VALENCE_STRUCTURE[81] = [2, 1, 10, 14] # Tl 375VALENCE_STRUCTURE[82] = [2, 2, 10, 14] # Pb 376VALENCE_STRUCTURE[83] = [2, 3, 10, 14] # Bi 377VALENCE_STRUCTURE[84] = [2, 4, 10, 14] # Po 378VALENCE_STRUCTURE[85] = [2, 5, 10, 14] # At 379VALENCE_STRUCTURE[86] = [2, 6, 10, 14] # Rn 380######################vs vp vd vf 381VALENCE_STRUCTURE[87] = [1, 0, 0, 0] # Fr 382VALENCE_STRUCTURE[88] = [2, 0, 0, 0] # Ra 383VALENCE_STRUCTURE[89] = [2, 0, 1, 0] # Ac 384VALENCE_STRUCTURE[90] = [2, 0, 2, 0] # Th 385VALENCE_STRUCTURE[91] = [2, 0, 1, 2] # Pa 386VALENCE_STRUCTURE[92] = [2, 0, 1, 3] # U 387VALENCE_STRUCTURE[93] = [2, 0, 1, 4] # Np 388VALENCE_STRUCTURE[94] = [2, 0, 0, 6] # Pu 389VALENCE_STRUCTURE[95] = [2, 0, 0, 7] # Am 390VALENCE_STRUCTURE[96] = [2, 0, 1, 7] # Cm 391VALENCE_STRUCTURE[97] = [2, 0, 0, 9] # Bk 392VALENCE_STRUCTURE[98] = [2, 0, 0, 10] # Cf 393VALENCE_STRUCTURE[99] = [2, 0, 0, 11] # Es 394VALENCE_STRUCTURE[100] = [2, 0, 0, 12] # Fm 395VALENCE_STRUCTURE[101] = [2, 0, 0, 13] # Md 396VALENCE_STRUCTURE[102] = [2, 0, 0, 14] # No 397VALENCE_STRUCTURE[103] = [2, 1, 0, 14] # Lr 398VALENCE_STRUCTURE[104] = [2, 0, 2, 14] # Rf 399VALENCE_STRUCTURE[105] = [2, 0, 3, 14] # Db 400VALENCE_STRUCTURE[106] = [2, 0, 4, 14] # Sg 401VALENCE_STRUCTURE[107] = [2, 0, 5, 14] # Bh 402VALENCE_STRUCTURE[108] = [2, 0, 6, 14] # Hs 403VALENCE_STRUCTURE[109] = [2, 0, 7, 14] # Mt 404VALENCE_STRUCTURE[110] = [2, 0, 8, 14] # Ds 405VALENCE_STRUCTURE[111] = [2, 0, 9, 14] # Rg 406VALENCE_STRUCTURE[112] = [2, 0, 10, 14] # Cn 407VALENCE_STRUCTURE[113] = [2, 1, 10, 14] # Nh 408VALENCE_STRUCTURE[114] = [2, 2, 10, 14] # Fl 409VALENCE_STRUCTURE[115] = [2, 3, 10, 14] # Mc 410VALENCE_STRUCTURE[116] = [2, 4, 10, 14] # Lv 411VALENCE_STRUCTURE[117] = [2, 5, 10, 14] # Ts 412VALENCE_STRUCTURE[118] = [2, 6, 10, 14] # Og 413VALENCE_STRUCTURE = np.array(VALENCE_STRUCTURE, dtype=float) 414 415 416VALENCE_ELECTRONS = VALENCE_STRUCTURE.sum(axis=1) 417 418VALENCE_STRUCTURE_FULL = [[[0] * 9, [0] * 9]] * len(PERIODIC_TABLE) 419########################################### 420VALENCE_STRUCTURE_FULL[1] = [[1] + [0] * 8, [0] * 9] # H 421VALENCE_STRUCTURE_FULL[2] = [[1] + [0] * 8, [1] + [0] * 8] # He 422########################################### 423VALENCE_STRUCTURE_FULL[3] = [[1] + [0] * 8, [0] * 9] # Li 424VALENCE_STRUCTURE_FULL[4] = [[1] + [0] * 8, [1] + [0] * 8] # Be 425########################################### 426VALENCE_STRUCTURE_FULL[5] = [[1] * 2 + [0] * 7, [1] + [0] * 8] # B 427VALENCE_STRUCTURE_FULL[6] = [[1] * 3 + [0] * 6, [1] + [0] * 8] # C 428VALENCE_STRUCTURE_FULL[7] = [[1] * 4 + [0] * 5, [1] + [0] * 8] # N 429VALENCE_STRUCTURE_FULL[8] = [[1] * 4 + [0] * 5, [1] * 2 + [0] * 7] # O 430VALENCE_STRUCTURE_FULL[9] = [[1] * 4 + [0] * 5, [1] * 3 + [0] * 6] # F 431VALENCE_STRUCTURE_FULL[10] = [[1] * 4 + [0] * 5, [1] * 4 + [0] * 5] # Ne 432########################################### 433VALENCE_STRUCTURE_FULL[11] = [[1] + [0] * 8, [0] * 9] # Na 434VALENCE_STRUCTURE_FULL[12] = [[1] + [0] * 8, [1] + [0] * 8] # Mg 435########################################### 436VALENCE_STRUCTURE_FULL[13] = [[1] * 2 + [0] * 7, [1] + [0] * 8] # Al 437VALENCE_STRUCTURE_FULL[14] = [[1] * 3 + [0] * 6, [1] + [0] * 8] # Si 438VALENCE_STRUCTURE_FULL[15] = [[1] * 4 + [0] * 5, [1] + [0] * 8] # P 439VALENCE_STRUCTURE_FULL[16] = [[1] * 4 + [0] * 5, [1] * 2 + [0] * 7] # S 440VALENCE_STRUCTURE_FULL[17] = [[1] * 4 + [0] * 5, [1] * 3 + [0] * 6] # Cl 441VALENCE_STRUCTURE_FULL[18] = [[1] * 4 + [0] * 5, [1] * 4 + [0] * 5] # Ar 442########################################### 443VALENCE_STRUCTURE_FULL[19] = [[1] + [0] * 8, [0] * 9] # K 444VALENCE_STRUCTURE_FULL[20] = [[1] + [0] * 8, [1] + [0] * 8] # Ca 445########################################### 446VALENCE_STRUCTURE_FULL[21] = [ 447 [1] + [0] * 3 + [1] * 1 + [0] * 4, 448 [1] + [0] * 3 + [0] * 5, 449] # Sc 450VALENCE_STRUCTURE_FULL[22] = [ 451 [1] + [0] * 3 + [1] * 2 + [0] * 3, 452 [1] + [0] * 3 + [0] * 5, 453] # Ti 454VALENCE_STRUCTURE_FULL[23] = [ 455 [1] + [0] * 3 + [1] * 3 + [0] * 2, 456 [1] + [0] * 3 + [0] * 5, 457] # V 458VALENCE_STRUCTURE_FULL[24] = [ 459 [1] + [0] * 3 + [1] * 5 + [0] * 0, 460 [0] + [0] * 3 + [0] * 5, 461] # Cr 462VALENCE_STRUCTURE_FULL[25] = [ 463 [1] + [0] * 3 + [1] * 5 + [0] * 0, 464 [1] + [0] * 3 + [0] * 5, 465] # Mn 466VALENCE_STRUCTURE_FULL[26] = [ 467 [1] + [0] * 3 + [1] * 5 + [0] * 0, 468 [1] + [0] * 3 + [1] * 1 + [0] * 4, 469] # Fe 470VALENCE_STRUCTURE_FULL[27] = [ 471 [1] + [0] * 3 + [1] * 5 + [0] * 0, 472 [1] + [0] * 3 + [1] * 2 + [0] * 3, 473] # Co 474VALENCE_STRUCTURE_FULL[28] = [ 475 [1] + [0] * 3 + [1] * 5 + [0] * 0, 476 [1] + [0] * 3 + [1] * 3 + [0] * 2, 477] # Ni 478VALENCE_STRUCTURE_FULL[29] = [ 479 [1] + [0] * 3 + [1] * 5 + [0] * 0, 480 [1] + [0] * 3 + [1] * 4 + [0] * 1, 481] # Cu 482VALENCE_STRUCTURE_FULL[30] = [ 483 [1] + [0] * 3 + [1] * 5 + [0] * 0, 484 [1] + [0] * 3 + [1] * 5 + [0] * 0, 485] # Zn 486########################################### 487VALENCE_STRUCTURE_FULL[31] = [ 488 [1] * 2 + [0] * 2 + [1] * 5, 489 [1] * 1 + [0] * 3 + [1] * 5, 490] # Ga 491VALENCE_STRUCTURE_FULL[32] = [ 492 [1] * 3 + [0] * 1 + [1] * 5, 493 [1] * 1 + [0] * 3 + [1] * 5, 494] # Ge 495VALENCE_STRUCTURE_FULL[33] = [ 496 [1] * 4 + [0] * 0 + [1] * 5, 497 [1] * 1 + [0] * 3 + [1] * 5, 498] # As 499VALENCE_STRUCTURE_FULL[34] = [ 500 [1] * 4 + [0] * 0 + [1] * 5, 501 [1] * 2 + [0] * 2 + [1] * 5, 502] # Se 503VALENCE_STRUCTURE_FULL[35] = [ 504 [1] * 4 + [0] * 0 + [1] * 5, 505 [1] * 3 + [0] * 1 + [1] * 5, 506] # Br 507VALENCE_STRUCTURE_FULL[36] = [ 508 [1] * 4 + [0] * 0 + [1] * 5, 509 [1] * 4 + [0] * 0 + [1] * 5, 510] # Kr 511########################################### 512VALENCE_STRUCTURE_FULL[37] = [[1] + [0] * 8, [0] * 9] # Rb 513VALENCE_STRUCTURE_FULL[38] = [[1] + [0] * 8, [1] + [0] * 8] # Sr 514########################################### 515VALENCE_STRUCTURE_FULL[39] = [ 516 [1] + [0] * 3 + [1] * 1 + [0] * 4, 517 [1] + [0] * 3 + [0] * 5, 518] # Y 519VALENCE_STRUCTURE_FULL[40] = [ 520 [1] + [0] * 3 + [1] * 2 + [0] * 3, 521 [1] + [0] * 3 + [0] * 5, 522] # Zr 523VALENCE_STRUCTURE_FULL[41] = [ 524 [1] + [0] * 3 + [1] * 3 + [0] * 2, 525 [0] + [0] * 3 + [0] * 5, 526] # Nb 527VALENCE_STRUCTURE_FULL[42] = [ 528 [1] + [0] * 3 + [1] * 5 + [0] * 0, 529 [0] + [0] * 3 + [0] * 5, 530] # Mo 531VALENCE_STRUCTURE_FULL[43] = [ 532 [1] + [0] * 3 + [1] * 5 + [0] * 0, 533 [1] + [0] * 3 + [0] * 5, 534] # Tc 535VALENCE_STRUCTURE_FULL[44] = [ 536 [1] + [0] * 3 + [1] * 5 + [0] * 0, 537 [1] + [0] * 3 + [1] * 1 + [0] * 4, 538] # Ru 539VALENCE_STRUCTURE_FULL[45] = [ 540 [1] + [0] * 3 + [1] * 5 + [0] * 0, 541 [1] + [0] * 3 + [1] * 2 + [0] * 3, 542] # Rh 543VALENCE_STRUCTURE_FULL[46] = [ 544 [0] + [0] * 3 + [1] * 5 + [0] * 0, 545 [0] + [0] * 3 + [1] * 5 + [0] * 0, 546] # Pd 547VALENCE_STRUCTURE_FULL[47] = [ 548 [1] + [0] * 3 + [1] * 5 + [0] * 0, 549 [1] + [0] * 3 + [1] * 4 + [0] * 1, 550] # Ag 551VALENCE_STRUCTURE_FULL[48] = [ 552 [1] + [0] * 3 + [1] * 5 + [0] * 0, 553 [1] + [0] * 3 + [1] * 5 + [0] * 0, 554] # Cd 555########################################### 556VALENCE_STRUCTURE_FULL[49] = [ 557 [1] * 2 + [0] * 2 + [1] * 5, 558 [1] * 1 + [0] * 3 + [1] * 5, 559] # In 560VALENCE_STRUCTURE_FULL[50] = [ 561 [1] * 3 + [0] * 1 + [1] * 5, 562 [1] * 1 + [0] * 3 + [1] * 5, 563] # Sn 564VALENCE_STRUCTURE_FULL[51] = [ 565 [1] * 4 + [0] * 0 + [1] * 5, 566 [1] * 1 + [0] * 3 + [1] * 5, 567] # Sb 568VALENCE_STRUCTURE_FULL[52] = [ 569 [1] * 4 + [0] * 0 + [1] * 5, 570 [1] * 2 + [0] * 2 + [1] * 5, 571] # Te 572VALENCE_STRUCTURE_FULL[53] = [ 573 [1] * 4 + [0] * 0 + [1] * 5, 574 [1] * 3 + [0] * 1 + [1] * 5, 575] # I 576VALENCE_STRUCTURE_FULL[54] = [ 577 [1] * 4 + [0] * 0 + [1] * 5, 578 [1] * 4 + [0] * 0 + [1] * 5, 579] # Xe 580########################################### 581 582VALENCE_STRUCTURE_FULL = np.array(VALENCE_STRUCTURE_FULL, dtype=int) 583 584# ATOMIC ELECTRONEGATIVITIES FROM 585# A generally applicable atomic-charge dependent London dispersion correction (SI) 586# (Caldeweyher et al.) 587D3_ELECTRONEGATIVITIES = np.array( 588 [1.0] 589 + [ 590 1.23695041, 591 1.26590957, 592 0.54341808, 593 0.99666991, 594 1.26691604, 595 1.40028282, 596 1.55819364, 597 1.56866440, 598 1.57540015, 599 1.15056627, 600 0.55936220, 601 0.72373742, 602 1.12910844, 603 1.12306840, 604 1.52672442, 605 1.40768172, 606 1.48154584, 607 1.31062963, 608 0.40374140, 609 0.75442607, 610 0.76482096, 611 0.98457281, 612 0.96702598, 613 1.05266584, 614 0.93274875, 615 1.04025281, 616 0.92738624, 617 1.07419210, 618 1.07900668, 619 1.04712861, 620 1.15018618, 621 1.15388455, 622 1.36313743, 623 1.36485106, 624 1.39801837, 625 1.18695346, 626 0.36273870, 627 0.58797255, 628 0.71961946, 629 0.96158233, 630 0.89585296, 631 0.81360499, 632 1.00794665, 633 0.92613682, 634 1.09152285, 635 1.14907070, 636 1.13508911, 637 1.08853785, 638 1.11005982, 639 1.12452195, 640 1.21642129, 641 1.36507125, 642 1.40340000, 643 1.16653482, 644 0.34125098, 645 0.58884173, 646 0.68441115, 647 0.56999999, 648 0.56999999, 649 0.56999999, 650 0.56999999, 651 0.56999999, 652 0.56999999, 653 0.56999999, 654 0.56999999, 655 0.56999999, 656 0.56999999, 657 0.56999999, 658 0.56999999, 659 0.56999999, 660 0.56999999, 661 0.87936784, 662 1.02761808, 663 0.93297476, 664 1.10172128, 665 0.97350071, 666 1.16695666, 667 1.23997927, 668 1.18464453, 669 1.14191734, 670 1.12334192, 671 1.01485321, 672 1.12950808, 673 1.30804834, 674 1.33689961, 675 1.27465977, 676 ] 677 + [1.0] 678) 679 680D3_HARDNESSES = np.array( 681 [1.0e1] 682 + [ 683 -0.35015861, 684 1.04121227, 685 0.09281243, 686 0.09412380, 687 0.26629137, 688 0.19408787, 689 0.05317918, 690 0.03151644, 691 0.32275132, 692 1.30996037, 693 0.24206510, 694 0.04147733, 695 0.11634126, 696 0.13155266, 697 0.15350650, 698 0.15250997, 699 0.17523529, 700 0.28774450, 701 0.42937314, 702 0.01896455, 703 0.07179178, 704 -0.01121381, 705 -0.03093370, 706 0.02716319, 707 -0.01843812, 708 -0.15270393, 709 -0.09192645, 710 -0.13418723, 711 -0.09861139, 712 0.18338109, 713 0.08299615, 714 0.11370033, 715 0.19005278, 716 0.10980677, 717 0.12327841, 718 0.25345554, 719 0.58615231, 720 0.16093861, 721 0.04548530, 722 -0.02478645, 723 0.01909943, 724 0.01402541, 725 -0.03595279, 726 0.01137752, 727 -0.03697213, 728 0.08009416, 729 0.02274892, 730 0.12801822, 731 -0.02078702, 732 0.05284319, 733 0.07581190, 734 0.09663758, 735 0.09547417, 736 0.07803344, 737 0.64913257, 738 0.15348654, 739 0.05054344, 740 0.11000000, 741 0.11000000, 742 0.11000000, 743 0.11000000, 744 0.11000000, 745 0.11000000, 746 0.11000000, 747 0.11000000, 748 0.11000000, 749 0.11000000, 750 0.11000000, 751 0.11000000, 752 0.11000000, 753 0.11000000, 754 -0.02786741, 755 0.01057858, 756 -0.03892226, 757 -0.04574364, 758 -0.03874080, 759 -0.03782372, 760 -0.07046855, 761 0.09546597, 762 0.21953269, 763 0.02522348, 764 0.15263050, 765 0.08042611, 766 0.01878626, 767 0.08715453, 768 0.10500484, 769 ] 770 + [1.0e1] 771) 772 773D3_KAPPA = np.array( 774 [0.0] 775 + [ 776 0.04916110, 777 0.10937243, 778 -0.12349591, 779 -0.02665108, 780 -0.02631658, 781 0.06005196, 782 0.09279548, 783 0.11689703, 784 0.15704746, 785 0.07987901, 786 -0.10002962, 787 -0.07712863, 788 -0.02170561, 789 -0.04964052, 790 0.14250599, 791 0.07126660, 792 0.13682750, 793 0.14877121, 794 -0.10219289, 795 -0.08979338, 796 -0.08273597, 797 -0.01754829, 798 -0.02765460, 799 -0.02558926, 800 -0.08010286, 801 -0.04163215, 802 -0.09369631, 803 -0.03774117, 804 -0.05759708, 805 0.02431998, 806 -0.01056270, 807 -0.02692862, 808 0.07657769, 809 0.06561608, 810 0.08006749, 811 0.14139200, 812 -0.05351029, 813 -0.06701705, 814 -0.07377246, 815 -0.02927768, 816 -0.03867291, 817 -0.06929825, 818 -0.04485293, 819 -0.04800824, 820 -0.01484022, 821 0.07917502, 822 0.06619243, 823 0.02434095, 824 -0.01505548, 825 -0.03030768, 826 0.01418235, 827 0.08953411, 828 0.08967527, 829 0.07277771, 830 -0.02129476, 831 -0.06188828, 832 -0.06568203, 833 -0.11000000, 834 -0.11000000, 835 -0.11000000, 836 -0.11000000, 837 -0.11000000, 838 -0.11000000, 839 -0.11000000, 840 -0.11000000, 841 -0.11000000, 842 -0.11000000, 843 -0.11000000, 844 -0.11000000, 845 -0.11000000, 846 -0.11000000, 847 -0.03585873, 848 -0.03132400, 849 -0.05902379, 850 -0.02827592, 851 -0.07606260, 852 -0.02123839, 853 0.03814822, 854 0.02146834, 855 0.01580538, 856 -0.00894298, 857 -0.05864876, 858 -0.01817842, 859 0.07721851, 860 0.07936083, 861 0.05849285, 862 ] 863 + [0.0] 864) 865 866D3_VDW_RADII = np.array( 867 [1.0] 868 + [ 869 0.55159092, 870 0.66205886, 871 0.90529132, 872 1.51710827, 873 2.86070364, 874 1.88862966, 875 1.32250290, 876 1.23166285, 877 1.77503721, 878 1.11955204, 879 1.28263182, 880 1.22344336, 881 1.70936266, 882 1.54075036, 883 1.38200579, 884 2.18849322, 885 1.36779065, 886 1.27039703, 887 1.64466502, 888 1.58859404, 889 1.65357953, 890 1.50021521, 891 1.30104175, 892 1.46301827, 893 1.32928147, 894 1.02766713, 895 1.02291377, 896 0.94343886, 897 1.14881311, 898 1.47080755, 899 1.76901636, 900 1.98724061, 901 2.41244711, 902 2.26739524, 903 2.95378999, 904 1.20807752, 905 1.65941046, 906 1.62733880, 907 1.61344972, 908 1.63220728, 909 1.60899928, 910 1.43501286, 911 1.54559205, 912 1.32663678, 913 1.37644152, 914 1.36051851, 915 1.23395526, 916 1.65734544, 917 1.53895240, 918 1.97542736, 919 1.97636542, 920 2.05432381, 921 3.80138135, 922 1.43893803, 923 1.75505957, 924 1.59815118, 925 1.76401732, 926 1.63999999, 927 1.63999999, 928 1.63999999, 929 1.63999999, 930 1.63999999, 931 1.63999999, 932 1.63999999, 933 1.63999999, 934 1.63999999, 935 1.63999999, 936 1.63999999, 937 1.63999999, 938 1.63999999, 939 1.63999999, 940 1.47055223, 941 1.81127084, 942 1.40189963, 943 1.54015481, 944 1.33721475, 945 1.57165422, 946 1.04815857, 947 1.78342098, 948 2.79106396, 949 1.78160840, 950 2.47588882, 951 2.37670734, 952 1.76613217, 953 2.66172302, 954 2.82773085, 955 ] 956 + [1.0] 957) 958 959D3_COV_RADII = np.array( 960 [1.0] 961 + [ 962 0.32, 963 0.46, 964 1.33, 965 1.02, 966 0.85, 967 0.75, 968 0.71, 969 0.63, 970 0.64, 971 0.67, 972 1.55, 973 1.39, 974 1.26, 975 1.16, 976 1.11, 977 1.03, 978 0.99, 979 0.96, 980 1.96, 981 1.71, 982 1.48, 983 1.36, 984 1.34, 985 1.22, 986 1.19, 987 1.16, 988 1.11, 989 1.10, 990 1.12, 991 1.18, 992 1.24, 993 1.21, 994 1.21, 995 1.16, 996 1.14, 997 1.17, 998 2.10, 999 1.85, 1000 1.63, 1001 1.54, 1002 1.47, 1003 1.38, 1004 1.28, 1005 1.25, 1006 1.25, 1007 1.20, 1008 1.28, 1009 1.36, 1010 1.42, 1011 1.40, 1012 1.40, 1013 1.36, 1014 1.33, 1015 1.31, 1016 2.32, 1017 1.96, 1018 1.80, 1019 1.63, 1020 1.76, 1021 1.74, 1022 1.73, 1023 1.72, 1024 1.68, 1025 1.69, 1026 1.68, 1027 1.67, 1028 1.66, 1029 1.65, 1030 1.64, 1031 1.70, 1032 1.62, 1033 1.52, 1034 1.46, 1035 1.37, 1036 1.31, 1037 1.29, 1038 1.22, 1039 1.23, 1040 1.24, 1041 1.33, 1042 1.44, 1043 1.44, 1044 1.51, 1045 1.45, 1046 1.47, 1047 1.42, 1048 ] 1049 + [1.0] 1050) 1051D3_COV_RADII = D3_COV_RADII/ au.BOHR 1052 1053# free atom vdw radii in bohr from Tkatchenko-Scheffler 1054VDW_RADII_TS = np.array([ 1055 1.0, # Dummy 1056 3.1, # H 1057 2.65, # He 1058 4.16, # Li 1059 4.17, # Be 1060 3.89, # B 1061 3.59, # C 1062 3.34, # N 1063 3.19, # O 1064 3.04, # F 1065 2.91, # Ne 1066 3.73, # Na 1067 4.27, # Mg 1068 4.33, # Al 1069 4.2, # Si 1070 4.01, # P 1071 3.86, # S 1072 3.71, # Cl 1073 3.55, # Ar 1074 3.71, # K 1075 4.65, # Ca 1076 4.59, # Sc 1077 4.51, # Ti 1078 4.44, # V 1079 3.99, # Cr 1080 3.97, # Mn 1081 4.23, # Fe 1082 4.18, # Co 1083 3.82, # Ni 1084 3.76, # Cu 1085 4.02, # Zn 1086 4.19, # Ga 1087 4.2, # Ge 1088 4.11, # As 1089 4.04, # Se 1090 3.93, # Br 1091 3.82, # Kr 1092 3.72, # Rb 1093 4.54, # Sr 1094 4.8151, # Y 1095 4.53, # Zr 1096 4.2365, # Nb 1097 4.099, # Mo 1098 4.076, # Tc 1099 3.9953, # Ru 1100 3.95, # Rh 1101 3.66, # Pd 1102 3.82, # Ag 1103 3.99, # Cd 1104 4.23198, # In 1105 4.303, # Sn 1106 4.276, # Sb 1107 4.22, # Te 1108 4.17, # I 1109 4.08, # Xe 1110 3.78, # Cs 1111 4.77, # Ba 1112 3.14, # La 1113 3.26, # Ce 1114 3.28, # Pr 1115 3.3, # Nd 1116 3.27, # Pm 1117 3.32, # Sm 1118 3.4, # Eu 1119 3.62, # Gd 1120 3.42, # Tb 1121 3.26, # Dy 1122 3.24, # Ho 1123 3.3, # Er 1124 3.26, # Tm 1125 3.22, # Yb 1126 3.2, # Lu 1127 4.21, # Hf 1128 4.15, # Ta 1129 4.08, # W 1130 4.02, # Re 1131 3.84, # Os 1132 4.0, # Ir 1133 3.92, # Pt 1134 3.86, # Au 1135 3.98, # Hg 1136 3.91, # Tl 1137 4.31, # Pb 1138 4.32, # Bi 1139 4.097, # Po 1140 4.07, # At 1141 4.23, # Rn 1142 3.9, # Fr 1143 4.98, # Ra 1144 2.75, # Ac 1145 2.85, # Th 1146 2.71, # Pa 1147 3.0, # U 1148 3.28, # Np 1149 3.45, # Pu 1150 3.51, # Am 1151 3.47, # Cm 1152 3.56, # Bk 1153 3.55, # Cf 1154 3.76, # Es 1155 3.89, # Fm 1156 3.93, # Md 1157 3.78, # No 1158 1.0, # Dummy 1159]) 1160 1161# free atom C6 coefficients in hartree*bohr**6 1162C6_FREE = np.array([ 1163 1.0, # Dummy 1164 6.5, # H 1165 1.46, # He 1166 1387.0, # Li 1167 214.0, # Be 1168 99.5, # B 1169 46.6, # C 1170 24.2, # N 1171 15.6, # O 1172 9.52, # F 1173 6.38, # Ne 1174 1556.0, # Na 1175 627.0, # Mg 1176 528.0, # Al 1177 305.0, # Si 1178 185.0, # P 1179 134.0, # S 1180 94.6, # Cl 1181 64.3, # Ar 1182 3897.0, # K 1183 2221.0, # Ca 1184 1383.0, # Sc 1185 1044.0, # Ti 1186 832.0, # V 1187 602.0, # Cr 1188 552.0, # Mn 1189 482.0, # Fe 1190 408.0, # Co 1191 373.0, # Ni 1192 253.0, # Cu 1193 284.0, # Zn 1194 498.0, # Ga 1195 354.0, # Ge 1196 246.0, # As 1197 210.0, # Se 1198 162.0, # Br 1199 129.6, # Kr 1200 4691.0, # Rb 1201 3170.0, # Sr 1202 1968.58, # Y 1203 1677.91, # Zr 1204 1263.61, # Nb 1205 1028.73, # Mo 1206 1390.87, # Tc 1207 609.754, # Ru 1208 469.0, # Rh 1209 157.5, # Pd 1210 339.0, # Ag 1211 452.0, # Cd 1212 707.046, # In 1213 587.417, # Sn 1214 459.322, # Sb 1215 396.0, # Te 1216 385.0, # I 1217 285.9, # Xe 1218 6582.08, # Cs 1219 5727.0, # Ba 1220 3884.5, # La 1221 3708.33, # Ce 1222 3911.84, # Pr 1223 3908.75, # Nd 1224 3847.68, # Pm 1225 3708.69, # Sm 1226 3511.71, # Eu 1227 2781.53, # Gd 1228 3124.41, # Tb 1229 2984.29, # Dy 1230 2839.95, # Ho 1231 2724.12, # Er 1232 2576.78, # Tm 1233 2387.53, # Yb 1234 2371.8, # Lu 1235 1274.8, # Hf 1236 1019.92, # Ta 1237 847.93, # W 1238 710.2, # Re 1239 596.67, # Os 1240 359.1, # Ir 1241 347.1, # Pt 1242 298.0, # Au 1243 392.0, # Hg 1244 717.44, # Tl 1245 697.0, # Pb 1246 571.0, # Bi 1247 530.92, # Po 1248 457.53, # At 1249 420.6, # 390.63, #Rn 1250 4224.44, # Fr 1251 4851.32, # Ra 1252 3604.41, # Ac 1253 4047.54, # Th 1254 2367.42, # Pa 1255 1877.1, # U 1256 2507.88, # Np 1257 2117.27, # Pu 1258 2110.98, # Am 1259 2403.22, # Cm 1260 1985.82, # Bk 1261 1891.92, # Cf 1262 1851.1, # Es 1263 1787.07, # Fm 1264 1701.0, # Md 1265 1578.18, # No 1266 1.0, # Dummy 1267]) 1268 1269# free atom polarizabilities in bohr**3 1270POLARIZABILITIES = np.ones(len(PERIODIC_TABLE),dtype=float) #[1.0] * len(PERIODIC_TABLE) 1271POLARIZABILITIES[1] = 4.5 1272POLARIZABILITIES[2] = 1.38 1273POLARIZABILITIES[3] = 164 1274POLARIZABILITIES[4] = 37.7010 1275POLARIZABILITIES[5] = 20.5010 1276POLARIZABILITIES[6] = 11.3020 1277POLARIZABILITIES[7] = 7.4020 1278POLARIZABILITIES[8] = 5.3020 1279POLARIZABILITIES[9] = 3.74080 1280POLARIZABILITIES[10] = 2.66 1281POLARIZABILITIES[11] = 163.010 1282POLARIZABILITIES[12] = 71.2040 1283POLARIZABILITIES[13] = 57.8010 1284POLARIZABILITIES[14] = 37.3070 1285POLARIZABILITIES[15] = 25.010 1286POLARIZABILITIES[16] = 19.4010 1287POLARIZABILITIES[17] = 14.6020 1288POLARIZABILITIES[18] = 11.1 1289POLARIZABILITIES[19] = 290.010 1290POLARIZABILITIES[20] = 161.040 1291POLARIZABILITIES[21] = 9710 1292POLARIZABILITIES[22] = 10010 1293POLARIZABILITIES[23] = 8710 1294POLARIZABILITIES[24] = 8312 1295POLARIZABILITIES[25] = 68.090 1296POLARIZABILITIES[26] = 62.040 1297POLARIZABILITIES[27] = 55.040 1298POLARIZABILITIES[28] = 49.030 1299POLARIZABILITIES[29] = 47.010 1300POLARIZABILITIES[30] = 38.7030 1301POLARIZABILITIES[31] = 50.030 1302POLARIZABILITIES[32] = 40.010 1303POLARIZABILITIES[33] = 30.010 1304POLARIZABILITIES[34] = 29.010 1305POLARIZABILITIES[35] = 21.010 1306POLARIZABILITIES[36] = 16.8 1307POLARIZABILITIES[37] = 320.010 1308POLARIZABILITIES[38] = 197.010 1309POLARIZABILITIES[39] = 16212 1310POLARIZABILITIES[40] = 11213 1311POLARIZABILITIES[41] = 98.080 1312POLARIZABILITIES[42] = 87.060 1313POLARIZABILITIES[43] = 7910 1314POLARIZABILITIES[44] = 7210 1315POLARIZABILITIES[45] = 6610 1316POLARIZABILITIES[46] = 26.1010 1317POLARIZABILITIES[47] = 55.080 1318POLARIZABILITIES[48] = 46.020 1319POLARIZABILITIES[49] = 65.040 1320POLARIZABILITIES[50] = 53.060 1321POLARIZABILITIES[51] = 43.020 1322POLARIZABILITIES[52] = 38.040 1323POLARIZABILITIES[53] = 32.9010 1324POLARIZABILITIES[54] = 27.3020 1325POLARIZABILITIES[55] = 401.010 1326POLARIZABILITIES[56] = 27210 1327POLARIZABILITIES[57] = 21520 1328POLARIZABILITIES[58] = 20520 1329POLARIZABILITIES[59] = 21620 1330POLARIZABILITIES[60] = 20820 1331POLARIZABILITIES[61] = 20020 1332POLARIZABILITIES[62] = 19220 1333POLARIZABILITIES[63] = 18420 1334POLARIZABILITIES[64] = 15820 1335POLARIZABILITIES[65] = 17020 1336POLARIZABILITIES[66] = 16515 1337POLARIZABILITIES[67] = 15610 1338POLARIZABILITIES[68] = 15015 1339POLARIZABILITIES[69] = 14415 1340POLARIZABILITIES[70] = 139.060 1341POLARIZABILITIES[71] = 137.070 1342POLARIZABILITIES[72] = 103.060 1343POLARIZABILITIES[73] = 7420 1344POLARIZABILITIES[74] = 6815 1345POLARIZABILITIES[75] = 62.030 1346POLARIZABILITIES[76] = 57.030 1347POLARIZABILITIES[77] = 54.070 1348POLARIZABILITIES[78] = 48.040 1349POLARIZABILITIES[79] = 36.030 1350POLARIZABILITIES[80] = 33.9040 1351POLARIZABILITIES[81] = 50.020 1352POLARIZABILITIES[82] = 47.030 1353POLARIZABILITIES[83] = 48.040 1354POLARIZABILITIES[84] = 44.040 1355POLARIZABILITIES[85] = 42.040 1356POLARIZABILITIES[86] = 35.020 1357POLARIZABILITIES[87] = 318.020 1358POLARIZABILITIES[88] = 246.040 1359POLARIZABILITIES[89] = 20312 1360POLARIZABILITIES[90] = 21754 1361POLARIZABILITIES[91] = 15420 1362POLARIZABILITIES[92] = 12917 1363POLARIZABILITIES[93] = 15120 1364POLARIZABILITIES[94] = 13220 1365POLARIZABILITIES[95] = 13125 1366POLARIZABILITIES[96] = 14425 1367POLARIZABILITIES[97] = 12525 1368POLARIZABILITIES[98] = 12220 1369POLARIZABILITIES[99] = 11820 1370POLARIZABILITIES[100] = 11320 1371POLARIZABILITIES[101] = 10920 1372POLARIZABILITIES[102] = 110.060 1373POLARIZABILITIES[103] = 32020 1374POLARIZABILITIES[104] = 11210 1375POLARIZABILITIES[105] = 42.040 1376POLARIZABILITIES[106] = 40.040 1377POLARIZABILITIES[107] = 38.040 1378POLARIZABILITIES[108] = 36.040 1379POLARIZABILITIES[109] = 34.030 1380POLARIZABILITIES[110] = 32.030 1381POLARIZABILITIES[111] = 32.060 1382POLARIZABILITIES[112] = 28.020 1383POLARIZABILITIES[113] = 29.020 1384POLARIZABILITIES[114] = 31.040 1385POLARIZABILITIES[115] = 7120 1386POLARIZABILITIES[116] = np.nan 1387POLARIZABILITIES[117] = 7615 1388POLARIZABILITIES[118] = 58.060 1389 1390# POLARIZABILITIES = [ 1391# 1.0, #Dummy 1392# 4.5, #H 1393# 1.38, #He 1394# 164.2, #Li 1395# 38.0, #Be 1396# 21.0, #B 1397# 12.0, #C 1398# 7.4, #N 1399# 5.4, #O 1400# 3.8, #F 1401# 2.67, #Ne 1402# 162.7, #Na 1403# 71.0, #Mg 1404# 60.0, #Al 1405# 37.0, #Si 1406# 25.0, #P 1407# 19.6, #S 1408# 15.0, #Cl 1409# 11.1, #Ar 1410# 292.9, #K 1411# 160.0, #Ca 1412# 120.0, #Sc 1413# 98.0, #Ti 1414# 84.0, #V 1415# 78.0, #Cr 1416# 63.0, #Mn 1417# 56.0, #Fe 1418# 50.0, #Co 1419# 48.0, #Ni 1420# 42.0, #Cu 1421# 40.0, #Zn 1422# 60.0, #Ga 1423# 41.0, #Ge 1424# 29.0, #As 1425# 25.0, #Se 1426# 20.0, #Br 1427# 16.8, #Kr 1428# 319.2, #Rb 1429# 199.0, #Sr 1430# 126.737, #Y 1431# 119.97, #Zr 1432# 101.603, #Nb 1433# 88.4225785, #Mo 1434# 80.083, #Tc 1435# 65.895, #Ru 1436# 56.1, #Rh 1437# 23.68, #Pd 1438# 50.6, #Ag 1439# 39.7, #Cd 1440# 70.22, #In 1441# 55.95, #Sn 1442# 43.67197, #Sb 1443# 37.65, #Te 1444# 35.0, #I 1445# 27.3, #Xe 1446# 427.12, #Cs 1447# 275.0, #Ba 1448# 213.7, #La 1449# 204.7, #Ce 1450# 215.8, #Pr 1451# 208.4, #Nd 1452# 200.2, #Pm 1453# 192.1, #Sm 1454# 184.2, #Eu 1455# 158.3, #Gd 1456# 169.5, #Tb 1457# 164.64, #Dy 1458# 156.3, #Ho 1459# 150.2, #Er 1460# 144.3, #Tm 1461# 138.9, #Yb 1462# 137.2, #Lu 1463# 99.52, #Hf 1464# 82.53, #Ta 1465# 71.041, #W 1466# 63.04, #Re 1467# 55.055, #Os 1468# 42.51, #Ir 1469# 39.68, #Pt 1470# 36.5, #Au 1471# 33.9, #Hg 1472# 69.92, #Tl 1473# 61.8, #Pb 1474# 49.02, #Bi 1475# 45.013, #Po 1476# 38.93, #At 1477# 33.54, #Rn 1478# 317.8, #Fr 1479# 246.2, #Ra 1480# 203.3, #Ac 1481# 217.0, #Th 1482# 154.4, #Pa 1483# 127.8, #U 1484# 150.5, #Np 1485# 132.2, #Pu 1486# 131.2, #Am 1487# 143.6, #Cm 1488# 125.3, #Bk 1489# 121.5, #Cf 1490# 117.5, #Es 1491# 113.4, #Fm 1492# 109.4, #Md 1493# 105.4, #No 1494# 1.0, #Dummy 1495# ] 1496 1497# VDW radii in bohr from Charry, Tkatchenko, J. Chem. Theory Comput. 2024, 20, 17, 7469–7478 1498VDW_RADII = np.ones(len(PERIODIC_TABLE),dtype=float) #[1.0] * len(PERIODIC_TABLE) 1499VDW_RADII[1] = 3.164697 1500VDW_RADII[2] = 2.672999 1501VDW_RADII[3] = 5.289595 1502VDW_RADII[4] = 4.287516 1503VDW_RADII[5] = 3.930227 1504VDW_RADII[6] = 3.609691 1505VDW_RADII[7] = 3.39813 1506VDW_RADII[8] = 3.24017 1507VDW_RADII[9] = 3.082294 1508VDW_RADII[10] = 2.935712 1509VDW_RADII[11] = 5.285046 1510VDW_RADII[12] = 4.695238 1511VDW_RADII[13] = 4.557411 1512VDW_RADII[14] = 4.28111 1513VDW_RADII[15] = 4.04323 1514VDW_RADII[16] = 3.899329 1515VDW_RADII[17] = 3.744173 1516VDW_RADII[18] = 3.600377 1517VDW_RADII[19] = 5.738428 1518VDW_RADII[20] = 5.27619 1519VDW_RADII[21] = 4.90772 1520VDW_RADII[22] = 4.92970 1521VDW_RADII[23] = 4.83279 1522VDW_RADII[24] = 4.79999 1523VDW_RADII[25] = 4.66488 1524VDW_RADII[26] = 4.60342 1525VDW_RADII[27] = 4.52547 1526VDW_RADII[28] = 4.45139 1527VDW_RADII[29] = 4.42513 1528VDW_RADII[30] = 4.303648 1529VDW_RADII[31] = 4.46438 1530VDW_RADII[32] = 4.32415 1531VDW_RADII[33] = 4.15020 1532VDW_RADII[34] = 4.13020 1533VDW_RADII[35] = 3.94427 1534VDW_RADII[36] = 3.819973 1535VDW_RADII[37] = 5.819626 1536VDW_RADII[38] = 5.430039 1537VDW_RADII[39] = 5.28056 1538VDW_RADII[40] = 5.00983 1539VDW_RADII[41] = 4.91457 1540VDW_RADII[42] = 4.83248 1541VDW_RADII[43] = 4.76586 1542VDW_RADII[44] = 4.70393 1543VDW_RADII[45] = 4.6410 1544VDW_RADII[46] = 4.068122 1545VDW_RADII[47] = 4.52594 1546VDW_RADII[48] = 4.41127 1547VDW_RADII[49] = 4.63541 1548VDW_RADII[50] = 4.50173 1549VDW_RADII[51] = 4.36929 1550VDW_RADII[52] = 4.29265 1551VDW_RADII[53] = 4.204918 1552VDW_RADII[54] = 4.094343 1553VDW_RADII[55] = 6.010321 1554VDW_RADII[56] = 5.68630 1555VDW_RADII[57] = 5.49873 1556VDW_RADII[58] = 5.46176 1557VDW_RADII[59] = 5.50273 1558VDW_RADII[60] = 5.47275 1559VDW_RADII[61] = 5.44278 1560VDW_RADII[62] = 5.41081 1561VDW_RADII[63] = 5.37783 1562VDW_RADII[64] = 5.26295 1563VDW_RADII[65] = 5.31789 1564VDW_RADII[66] = 5.29469 1565VDW_RADII[67] = 5.25248 1566VDW_RADII[68] = 5.22375 1567VDW_RADII[69] = 5.19277 1568VDW_RADII[70] = 5.16632 1569VDW_RADII[71] = 5.15538 1570VDW_RADII[72] = 4.95041 1571VDW_RADII[73] = 4.7218 1572VDW_RADII[74] = 4.6615 1573VDW_RADII[75] = 4.60332 1574VDW_RADII[76] = 4.54834 1575VDW_RADII[77] = 4.51384 1576VDW_RADII[78] = 4.43853 1577VDW_RADII[79] = 4.25951 1578VDW_RADII[80] = 4.223071 1579VDW_RADII[81] = 4.46426 1580VDW_RADII[82] = 4.42540 1581VDW_RADII[83] = 4.43853 1582VDW_RADII[84] = 4.38357 1583VDW_RADII[85] = 4.35459 1584VDW_RADII[86] = 4.24235 1585VDW_RADII[87] = 5.814452 1586VDW_RADII[88] = 5.60513 1587VDW_RADII[89] = 5.45346 1588VDW_RADII[90] = 5.5120 1589VDW_RADII[91] = 5.24297 1590VDW_RADII[92] = 5.11196 1591VDW_RADII[93] = 5.22899 1592VDW_RADII[94] = 5.1311 1593VDW_RADII[95] = 5.1214 1594VDW_RADII[96] = 5.1913 1595VDW_RADII[97] = 5.0915 1596VDW_RADII[98] = 5.0712 1597VDW_RADII[99] = 5.0512 1598VDW_RADII[100] = 5.0213 1599VDW_RADII[101] = 4.9913 1600VDW_RADII[102] = 4.99639 1601VDW_RADII[103] = 5.82052 1602VDW_RADII[104] = 5.00964 1603VDW_RADII[105] = 4.35459 1604VDW_RADII[106] = 4.32462 1605VDW_RADII[107] = 4.29265 1606VDW_RADII[108] = 4.25968 1607VDW_RADII[109] = 4.22553 1608VDW_RADII[110] = 4.18856 1609VDW_RADII[111] = 4.1911 1610VDW_RADII[112] = 4.10942 1611VDW_RADII[113] = 4.13041 1612VDW_RADII[114] = 4.16977 1613VDW_RADII[115] = 4.6919 1614VDW_RADII[116] = np.nan 1615VDW_RADII[117] = 4.7413 1616VDW_RADII[118] = 4.56067 1617 1618 1619PAULING_ELECTRONEGATIVITY = np.zeros(len(PERIODIC_TABLE),dtype=float) #[0.0] * len(PERIODIC_TABLE) 1620PAULING_ELECTRONEGATIVITY[1] = 2.20 1621PAULING_ELECTRONEGATIVITY[2] = 4.42 # -1. organov 1622PAULING_ELECTRONEGATIVITY[3] = 0.98 1623PAULING_ELECTRONEGATIVITY[4] = 1.57 1624PAULING_ELECTRONEGATIVITY[5] = 2.04 1625PAULING_ELECTRONEGATIVITY[6] = 2.55 1626PAULING_ELECTRONEGATIVITY[7] = 3.04 1627PAULING_ELECTRONEGATIVITY[8] = 3.44 1628PAULING_ELECTRONEGATIVITY[9] = 3.98 1629PAULING_ELECTRONEGATIVITY[10] = 4.44 # -1 organov 1630PAULING_ELECTRONEGATIVITY[11] = 0.93 1631PAULING_ELECTRONEGATIVITY[12] = 1.31 1632PAULING_ELECTRONEGATIVITY[13] = 1.61 1633PAULING_ELECTRONEGATIVITY[14] = 1.90 1634PAULING_ELECTRONEGATIVITY[15] = 2.19 1635PAULING_ELECTRONEGATIVITY[16] = 2.58 1636PAULING_ELECTRONEGATIVITY[17] = 3.16 1637PAULING_ELECTRONEGATIVITY[18] = 3.57 # -1 organov 1638PAULING_ELECTRONEGATIVITY[19] = 0.82 1639PAULING_ELECTRONEGATIVITY[20] = 1.00 1640PAULING_ELECTRONEGATIVITY[21] = 1.36 1641PAULING_ELECTRONEGATIVITY[22] = 1.54 1642PAULING_ELECTRONEGATIVITY[23] = 1.63 1643PAULING_ELECTRONEGATIVITY[24] = 1.66 1644PAULING_ELECTRONEGATIVITY[25] = 1.55 1645PAULING_ELECTRONEGATIVITY[26] = 1.83 1646PAULING_ELECTRONEGATIVITY[27] = 1.88 1647PAULING_ELECTRONEGATIVITY[28] = 1.91 1648PAULING_ELECTRONEGATIVITY[29] = 1.90 1649PAULING_ELECTRONEGATIVITY[30] = 1.65 1650PAULING_ELECTRONEGATIVITY[31] = 1.81 1651PAULING_ELECTRONEGATIVITY[32] = 2.01 1652PAULING_ELECTRONEGATIVITY[33] = 2.18 1653PAULING_ELECTRONEGATIVITY[34] = 2.55 1654PAULING_ELECTRONEGATIVITY[35] = 2.96 1655PAULING_ELECTRONEGATIVITY[36] = 3.37 # -1 organov 1656PAULING_ELECTRONEGATIVITY[37] = 0.82 1657PAULING_ELECTRONEGATIVITY[38] = 0.95 1658PAULING_ELECTRONEGATIVITY[39] = 1.22 1659PAULING_ELECTRONEGATIVITY[40] = 1.33 1660PAULING_ELECTRONEGATIVITY[41] = 1.60 1661PAULING_ELECTRONEGATIVITY[42] = 2.16 1662PAULING_ELECTRONEGATIVITY[43] = 1.90 1663PAULING_ELECTRONEGATIVITY[44] = 2.20 1664PAULING_ELECTRONEGATIVITY[45] = 2.28 1665PAULING_ELECTRONEGATIVITY[46] = 2.20 1666PAULING_ELECTRONEGATIVITY[47] = 1.93 1667PAULING_ELECTRONEGATIVITY[48] = 1.69 1668PAULING_ELECTRONEGATIVITY[49] = 1.78 1669PAULING_ELECTRONEGATIVITY[50] = 1.96 1670PAULING_ELECTRONEGATIVITY[51] = 2.05 1671PAULING_ELECTRONEGATIVITY[52] = 2.10 1672PAULING_ELECTRONEGATIVITY[53] = 2.66 1673PAULING_ELECTRONEGATIVITY[54] = 3.12 # -1 organov 1674 1675SJS_COORDINATES = [[0] * 4] * len(PERIODIC_TABLE) 1676SJS_COORDINATES[1] = [0, 1, 1, 0] 1677SJS_COORDINATES[2] = [0, 1, -1, 0] 1678SJS_COORDINATES[3] = [0, 2, 1, 0] 1679SJS_COORDINATES[4] = [0, 2, -1, 0] 1680SJS_COORDINATES[5] = [1, 3, 1, -1] 1681SJS_COORDINATES[6] = [1, 3, 2, 0] 1682SJS_COORDINATES[7] = [1, 3, 1, 1] 1683SJS_COORDINATES[8] = [1, 3, -1, -1] 1684SJS_COORDINATES[9] = [1, 3, -2, 0] 1685SJS_COORDINATES[10] = [1, 3, -1, 1] 1686SJS_COORDINATES[11] = [0, 3, 1, 0] 1687SJS_COORDINATES[12] = [0, 3, -1, 0] 1688SJS_COORDINATES[13] = [1, 4, 1, -1] 1689SJS_COORDINATES[14] = [1, 4, 2, 0] 1690SJS_COORDINATES[15] = [1, 4, 1, 1] 1691SJS_COORDINATES[16] = [1, 4, -1, -1] 1692SJS_COORDINATES[17] = [1, 4, -2, 0] 1693SJS_COORDINATES[18] = [1, 4, -1, 1] 1694SJS_COORDINATES[19] = [0, 4, 1, 0] 1695SJS_COORDINATES[20] = [0, 4, -1, 0] 1696SJS_COORDINATES[21] = [2, 5, 1, -2] 1697SJS_COORDINATES[22] = [2, 5, 2, -1] 1698SJS_COORDINATES[23] = [2, 5, 3, 0] 1699SJS_COORDINATES[24] = [2, 5, 2, 1] 1700SJS_COORDINATES[25] = [2, 5, 1, 2] 1701SJS_COORDINATES[26] = [2, 5, -1, -2] 1702SJS_COORDINATES[27] = [2, 5, -2, -1] 1703SJS_COORDINATES[28] = [2, 5, -3, 0] 1704SJS_COORDINATES[29] = [2, 5, -2, 1] 1705SJS_COORDINATES[30] = [2, 5, -1, 2] 1706SJS_COORDINATES[31] = [1, 5, 1, -1] 1707SJS_COORDINATES[32] = [1, 5, 2, 0] 1708SJS_COORDINATES[33] = [1, 5, 1, 1] 1709SJS_COORDINATES[34] = [1, 5, -1, -1] 1710SJS_COORDINATES[35] = [1, 5, -2, 0] 1711SJS_COORDINATES[36] = [1, 5, -1, 1] 1712SJS_COORDINATES[37] = [0, 5, 1, 0] 1713SJS_COORDINATES[38] = [0, 5, -1, 0] 1714SJS_COORDINATES[39] = [2, 6, 1, -2] 1715SJS_COORDINATES[40] = [2, 6, 2, -1] 1716SJS_COORDINATES[41] = [2, 6, 3, 0] 1717SJS_COORDINATES[42] = [2, 6, 2, 1] 1718SJS_COORDINATES[43] = [2, 6, 1, 2] 1719SJS_COORDINATES[44] = [2, 6, -1, -2] 1720SJS_COORDINATES[45] = [2, 6, -2, -1] 1721SJS_COORDINATES[46] = [2, 6, -3, 0] 1722SJS_COORDINATES[47] = [2, 6, -2, 1] 1723SJS_COORDINATES[48] = [2, 6, -1, 2] 1724SJS_COORDINATES[49] = [1, 6, 1, -1] 1725SJS_COORDINATES[50] = [1, 6, 2, 0] 1726SJS_COORDINATES[51] = [1, 6, 1, 1] 1727SJS_COORDINATES[52] = [1, 6, -1, -1] 1728SJS_COORDINATES[53] = [1, 6, -2, 0] 1729SJS_COORDINATES[54] = [1, 6, -1, 1] 1730SJS_COORDINATES[55] = [0, 6, 1, 0] 1731SJS_COORDINATES[56] = [0, 6, -1, 0] 1732SJS_COORDINATES[57] = [2, 7, 1, -2] 1733SJS_COORDINATES[58] = [3, 7, 1, -3] 1734SJS_COORDINATES[59] = [3, 7, 2, -2] 1735SJS_COORDINATES[60] = [3, 7, 3, -1] 1736SJS_COORDINATES[61] = [3, 7, 4, 0] 1737SJS_COORDINATES[62] = [3, 7, 3, 1] 1738SJS_COORDINATES[63] = [3, 7, 2, 2] 1739SJS_COORDINATES[64] = [3, 7, 1, 3] 1740SJS_COORDINATES[65] = [3, 7, -1, -3] 1741SJS_COORDINATES[66] = [3, 7, -2, -2] 1742SJS_COORDINATES[67] = [3, 7, -3, -1] 1743SJS_COORDINATES[68] = [3, 7, -4, 0] 1744SJS_COORDINATES[69] = [3, 7, -3, 1] 1745SJS_COORDINATES[70] = [3, 7, -2, 2] 1746SJS_COORDINATES[71] = [3, 7, -1, 3] 1747SJS_COORDINATES[72] = [2, 7, 2, -1] 1748SJS_COORDINATES[73] = [2, 7, 3, 0] 1749SJS_COORDINATES[74] = [2, 7, 2, 1] 1750SJS_COORDINATES[75] = [2, 7, 1, 2] 1751SJS_COORDINATES[76] = [2, 7, -1, -2] 1752SJS_COORDINATES[77] = [2, 7, -2, -1] 1753SJS_COORDINATES[78] = [2, 7, -3, 0] 1754SJS_COORDINATES[79] = [2, 7, -2, 1] 1755SJS_COORDINATES[80] = [2, 7, -1, 2] 1756SJS_COORDINATES[81] = [1, 7, 1, -1] 1757SJS_COORDINATES[82] = [1, 7, 2, 0] 1758SJS_COORDINATES[83] = [1, 7, 1, 1] 1759SJS_COORDINATES[84] = [1, 7, -1, -1] 1760SJS_COORDINATES[85] = [1, 7, -2, 0] 1761SJS_COORDINATES[86] = [1, 7, -1, 1] 1762SJS_COORDINATES[87] = [0, 7, 1, 0] 1763SJS_COORDINATES[88] = [0, 7, -1, 0] 1764SJS_COORDINATES[89] = [2, 8, 1, -2] 1765SJS_COORDINATES[90] = [3, 8, 1, -3] 1766SJS_COORDINATES[91] = [3, 8, 2, -2] 1767SJS_COORDINATES[92] = [3, 8, 3, -1] 1768SJS_COORDINATES[93] = [3, 8, 4, 0] 1769SJS_COORDINATES[94] = [3, 8, 3, 1] 1770SJS_COORDINATES[95] = [3, 8, 2, 2] 1771SJS_COORDINATES[96] = [3, 8, 1, 3] 1772SJS_COORDINATES[97] = [3, 8, -1, -3] 1773SJS_COORDINATES[98] = [3, 8, -2, -2] 1774SJS_COORDINATES[99] = [3, 8, -3, -1] 1775SJS_COORDINATES[100] = [3, 8, -4, 0] 1776SJS_COORDINATES[101] = [3, 8, -3, 1] 1777SJS_COORDINATES[102] = [3, 8, -2, 2] 1778SJS_COORDINATES[103] = [3, 8, -1, 3] 1779SJS_COORDINATES[104] = [2, 8, 2, -1] 1780SJS_COORDINATES[105] = [2, 8, 3, 0] 1781SJS_COORDINATES[106] = [2, 8, 2, 1] 1782SJS_COORDINATES[107] = [2, 8, 1, 2] 1783SJS_COORDINATES[108] = [2, 8, -1, -2] 1784SJS_COORDINATES[109] = [2, 8, -2, -1] 1785SJS_COORDINATES[110] = [2, 8, -3, 0] 1786SJS_COORDINATES[111] = [2, 8, -2, 1] 1787SJS_COORDINATES[112] = [2, 8, -1, 2] 1788SJS_COORDINATES[113] = [1, 8, 1, -1] 1789SJS_COORDINATES[114] = [1, 8, 2, 0] 1790SJS_COORDINATES[115] = [1, 8, 1, 1] 1791SJS_COORDINATES[116] = [1, 8, -1, -1] 1792SJS_COORDINATES[117] = [1, 8, -2, 0] 1793SJS_COORDINATES[118] = [1, 8, -1, 1] 1794SJS_COORDINATES = np.array(SJS_COORDINATES,dtype=int) 1795 1796ATOMIC_IONIZATION_ENERGY = 1.e-5*np.ones(len(PERIODIC_TABLE),dtype=float) #[1.e-5] * len(PERIODIC_TABLE) 1797ATOMIC_IONIZATION_ENERGY[1] = 1312.0 1798ATOMIC_IONIZATION_ENERGY[2] = 2372.3 1799ATOMIC_IONIZATION_ENERGY[3] = 520.2 1800ATOMIC_IONIZATION_ENERGY[4] = 899.5 1801ATOMIC_IONIZATION_ENERGY[5] = 800.6 1802ATOMIC_IONIZATION_ENERGY[6] = 1086.5 1803ATOMIC_IONIZATION_ENERGY[7] = 1402.3 1804ATOMIC_IONIZATION_ENERGY[8] = 1313.9 1805ATOMIC_IONIZATION_ENERGY[9] = 1681.0 1806ATOMIC_IONIZATION_ENERGY[10] = 2080.7 1807ATOMIC_IONIZATION_ENERGY[11] = 495.8 1808ATOMIC_IONIZATION_ENERGY[12] = 737.7 1809ATOMIC_IONIZATION_ENERGY[13] = 577.5 1810ATOMIC_IONIZATION_ENERGY[14] = 786.5 1811ATOMIC_IONIZATION_ENERGY[15] = 1011.8 1812ATOMIC_IONIZATION_ENERGY[16] = 999.6 1813ATOMIC_IONIZATION_ENERGY[17] = 1251.2 1814ATOMIC_IONIZATION_ENERGY[18] = 1520.6 1815ATOMIC_IONIZATION_ENERGY[19] = 418.8 1816ATOMIC_IONIZATION_ENERGY[20] = 589.8 1817ATOMIC_IONIZATION_ENERGY[21] = 633.1 1818ATOMIC_IONIZATION_ENERGY[22] = 658.8 1819ATOMIC_IONIZATION_ENERGY[23] = 650.9 1820ATOMIC_IONIZATION_ENERGY[24] = 652.9 1821ATOMIC_IONIZATION_ENERGY[25] = 717.3 1822ATOMIC_IONIZATION_ENERGY[26] = 762.5 1823ATOMIC_IONIZATION_ENERGY[27] = 760.4 1824ATOMIC_IONIZATION_ENERGY[28] = 737.1 1825ATOMIC_IONIZATION_ENERGY[29] = 745.5 1826ATOMIC_IONIZATION_ENERGY[30] = 906.4 1827ATOMIC_IONIZATION_ENERGY[31] = 578.8 1828ATOMIC_IONIZATION_ENERGY[32] = 762.0 1829ATOMIC_IONIZATION_ENERGY[33] = 947.0 1830ATOMIC_IONIZATION_ENERGY[34] = 941.0 1831ATOMIC_IONIZATION_ENERGY[35] = 1139.9 1832ATOMIC_IONIZATION_ENERGY[36] = 1350.8 1833ATOMIC_IONIZATION_ENERGY[37] = 403.0 1834ATOMIC_IONIZATION_ENERGY[38] = 549.5 1835ATOMIC_IONIZATION_ENERGY[39] = 600.0 1836ATOMIC_IONIZATION_ENERGY[40] = 640.1 1837ATOMIC_IONIZATION_ENERGY[41] = 652.1 1838ATOMIC_IONIZATION_ENERGY[42] = 684.3 1839ATOMIC_IONIZATION_ENERGY[43] = 686.9 1840ATOMIC_IONIZATION_ENERGY[44] = 710.2 1841ATOMIC_IONIZATION_ENERGY[45] = 719.7 1842ATOMIC_IONIZATION_ENERGY[46] = 804.4 1843ATOMIC_IONIZATION_ENERGY[47] = 731.0 1844ATOMIC_IONIZATION_ENERGY[48] = 867.8 1845ATOMIC_IONIZATION_ENERGY[49] = 558.3 1846ATOMIC_IONIZATION_ENERGY[50] = 708.6 1847ATOMIC_IONIZATION_ENERGY[51] = 834.0 1848ATOMIC_IONIZATION_ENERGY[52] = 869.3 1849ATOMIC_IONIZATION_ENERGY[53] = 1008.4 1850ATOMIC_IONIZATION_ENERGY[54] = 1170.4 1851ATOMIC_IONIZATION_ENERGY[55] = 375.7 1852ATOMIC_IONIZATION_ENERGY[56] = 502.9 1853ATOMIC_IONIZATION_ENERGY[57] = 538.1 1854ATOMIC_IONIZATION_ENERGY[58] = 534.6 1855ATOMIC_IONIZATION_ENERGY[59] = 527.0 1856ATOMIC_IONIZATION_ENERGY[60] = 533.1 1857ATOMIC_IONIZATION_ENERGY[61] = 540.0 1858ATOMIC_IONIZATION_ENERGY[62] = 545.1 1859ATOMIC_IONIZATION_ENERGY[63] = 547.1 1860ATOMIC_IONIZATION_ENERGY[64] = 593.4 1861ATOMIC_IONIZATION_ENERGY[65] = 565.8 1862ATOMIC_IONIZATION_ENERGY[66] = 573.0 1863ATOMIC_IONIZATION_ENERGY[67] = 581.0 1864ATOMIC_IONIZATION_ENERGY[68] = 589.3 1865ATOMIC_IONIZATION_ENERGY[69] = 596.7 1866ATOMIC_IONIZATION_ENERGY[70] = 603.4 1867ATOMIC_IONIZATION_ENERGY[71] = 523.5 1868ATOMIC_IONIZATION_ENERGY[72] = 658.5 1869ATOMIC_IONIZATION_ENERGY[73] = 761.0 1870ATOMIC_IONIZATION_ENERGY[74] = 770.0 1871ATOMIC_IONIZATION_ENERGY[75] = 760.0 1872ATOMIC_IONIZATION_ENERGY[76] = 840.0 1873ATOMIC_IONIZATION_ENERGY[77] = 880.0 1874ATOMIC_IONIZATION_ENERGY[78] = 870.0 1875ATOMIC_IONIZATION_ENERGY[79] = 890.1 1876ATOMIC_IONIZATION_ENERGY[80] = 1007.1 1877ATOMIC_IONIZATION_ENERGY[81] = 589.4 1878ATOMIC_IONIZATION_ENERGY[82] = 715.6 1879ATOMIC_IONIZATION_ENERGY[83] = 703.0 1880ATOMIC_IONIZATION_ENERGY[84] = 812.1 1881ATOMIC_IONIZATION_ENERGY[85] = 899.0 1882ATOMIC_IONIZATION_ENERGY[86] = 1037.0 1883ATOMIC_IONIZATION_ENERGY[87] = 380.0 1884ATOMIC_IONIZATION_ENERGY[88] = 509.3 1885ATOMIC_IONIZATION_ENERGY[89] = 499.0 1886ATOMIC_IONIZATION_ENERGY[90] = 587.0 1887ATOMIC_IONIZATION_ENERGY[91] = 568.0 1888ATOMIC_IONIZATION_ENERGY[92] = 597.6 1889ATOMIC_IONIZATION_ENERGY[93] = 604.5 1890ATOMIC_IONIZATION_ENERGY[94] = 584.7 1891ATOMIC_IONIZATION_ENERGY[95] = 578.0 1892ATOMIC_IONIZATION_ENERGY[96] = 581.0 1893ATOMIC_IONIZATION_ENERGY[97] = 601.0 1894ATOMIC_IONIZATION_ENERGY[98] = 608.0 1895ATOMIC_IONIZATION_ENERGY[99] = 619.0 1896ATOMIC_IONIZATION_ENERGY[100] = 627.0 1897ATOMIC_IONIZATION_ENERGY[101] = 635.0 1898ATOMIC_IONIZATION_ENERGY[102] = 642.0 1899ATOMIC_IONIZATION_ENERGY[103] = 470.0 1900ATOMIC_IONIZATION_ENERGY[104] = 580.0 1901 1902ATOMIC_IONIZATION_ENERGY = ATOMIC_IONIZATION_ENERGY / au.KJPERMOL 1903 1904 1905ATOMIC_ELECTRON_AFFINITY = 1.e-5*np.ones(len(PERIODIC_TABLE),dtype=float) #[1.e-5] * len(PERIODIC_TABLE) 1906ATOMIC_ELECTRON_AFFINITY[1] = 72.769 1907ATOMIC_ELECTRON_AFFINITY[2] = -48 1908ATOMIC_ELECTRON_AFFINITY[3] = 59.632 1909ATOMIC_ELECTRON_AFFINITY[4] = -48 1910ATOMIC_ELECTRON_AFFINITY[5] = 26.989 1911ATOMIC_ELECTRON_AFFINITY[6] = 121.776 1912ATOMIC_ELECTRON_AFFINITY[7] = -6.8 1913ATOMIC_ELECTRON_AFFINITY[8] = 140.975 1914ATOMIC_ELECTRON_AFFINITY[9] = 328.164 1915ATOMIC_ELECTRON_AFFINITY[10] = -116 1916ATOMIC_ELECTRON_AFFINITY[11] = 52.867 1917ATOMIC_ELECTRON_AFFINITY[12] = -40 1918ATOMIC_ELECTRON_AFFINITY[13] = 41.762 1919ATOMIC_ELECTRON_AFFINITY[14] = 134.068 1920ATOMIC_ELECTRON_AFFINITY[15] = 72.037 1921ATOMIC_ELECTRON_AFFINITY[16] = 200.410 1922ATOMIC_ELECTRON_AFFINITY[17] = 348.575 1923ATOMIC_ELECTRON_AFFINITY[18] = -96 1924ATOMIC_ELECTRON_AFFINITY[19] = 48.383 1925ATOMIC_ELECTRON_AFFINITY[20] = 2.37 1926ATOMIC_ELECTRON_AFFINITY[21] = 17.307 1927ATOMIC_ELECTRON_AFFINITY[22] = 7.289 1928ATOMIC_ELECTRON_AFFINITY[23] = 50.911 1929ATOMIC_ELECTRON_AFFINITY[24] = 65.217 1930ATOMIC_ELECTRON_AFFINITY[25] = -50 1931ATOMIC_ELECTRON_AFFINITY[26] = 14.785 1932ATOMIC_ELECTRON_AFFINITY[27] = 63.897 1933ATOMIC_ELECTRON_AFFINITY[28] = 111.65 1934ATOMIC_ELECTRON_AFFINITY[29] = 119.235 1935ATOMIC_ELECTRON_AFFINITY[30] = -58 1936ATOMIC_ELECTRON_AFFINITY[31] = 29.058 1937ATOMIC_ELECTRON_AFFINITY[32] = 118.935 1938ATOMIC_ELECTRON_AFFINITY[33] = 77.65 1939ATOMIC_ELECTRON_AFFINITY[34] = 194.958 1940ATOMIC_ELECTRON_AFFINITY[35] = 324.536 1941ATOMIC_ELECTRON_AFFINITY[36] = -96 1942ATOMIC_ELECTRON_AFFINITY[37] = 46.884 1943ATOMIC_ELECTRON_AFFINITY[38] = 5.023 1944ATOMIC_ELECTRON_AFFINITY[39] = 30.035 1945ATOMIC_ELECTRON_AFFINITY[40] = 41.806 1946ATOMIC_ELECTRON_AFFINITY[41] = 88.516 1947ATOMIC_ELECTRON_AFFINITY[42] = 72.097 1948ATOMIC_ELECTRON_AFFINITY[43] = 53 1949ATOMIC_ELECTRON_AFFINITY[44] = 100.950 1950ATOMIC_ELECTRON_AFFINITY[45] = 110.27 1951ATOMIC_ELECTRON_AFFINITY[46] = 54.24 1952ATOMIC_ELECTRON_AFFINITY[47] = 125.862 1953ATOMIC_ELECTRON_AFFINITY[48] = -68 1954ATOMIC_ELECTRON_AFFINITY[49] = 37.043 1955ATOMIC_ELECTRON_AFFINITY[50] = 107.298 1956ATOMIC_ELECTRON_AFFINITY[51] = 101.059 1957ATOMIC_ELECTRON_AFFINITY[52] = 190.161 1958ATOMIC_ELECTRON_AFFINITY[53] = 295.153 1959ATOMIC_ELECTRON_AFFINITY[54] = -77 1960ATOMIC_ELECTRON_AFFINITY[55] = 45.5023 1961ATOMIC_ELECTRON_AFFINITY[56] = 13.954 1962ATOMIC_ELECTRON_AFFINITY[57] = 53.795 1963ATOMIC_ELECTRON_AFFINITY[58] = 57.906 1964ATOMIC_ELECTRON_AFFINITY[59] = 10.539 1965ATOMIC_ELECTRON_AFFINITY[60] = 9.406 1966ATOMIC_ELECTRON_AFFINITY[61] = 12.45 1967ATOMIC_ELECTRON_AFFINITY[62] = 15.63 1968ATOMIC_ELECTRON_AFFINITY[63] = 11.2 1969ATOMIC_ELECTRON_AFFINITY[64] = 20.5 1970ATOMIC_ELECTRON_AFFINITY[65] = 12.67 1971ATOMIC_ELECTRON_AFFINITY[66] = 1.45 1972ATOMIC_ELECTRON_AFFINITY[67] = 32.61 1973ATOMIC_ELECTRON_AFFINITY[68] = 30.10 1974ATOMIC_ELECTRON_AFFINITY[69] = 99.0 1975ATOMIC_ELECTRON_AFFINITY[70] = -1.93 1976ATOMIC_ELECTRON_AFFINITY[71] = 23.04 1977ATOMIC_ELECTRON_AFFINITY[72] = 17.18 1978ATOMIC_ELECTRON_AFFINITY[73] = 31.730 1979ATOMIC_ELECTRON_AFFINITY[74] = 78.76 1980ATOMIC_ELECTRON_AFFINITY[75] = 5.827 1981ATOMIC_ELECTRON_AFFINITY[76] = 103.978 1982ATOMIC_ELECTRON_AFFINITY[77] = 150.908 1983ATOMIC_ELECTRON_AFFINITY[78] = 205.041 1984ATOMIC_ELECTRON_AFFINITY[79] = 222.747 1985ATOMIC_ELECTRON_AFFINITY[80] = -48.0 1986ATOMIC_ELECTRON_AFFINITY[81] = 30.880 1987ATOMIC_ELECTRON_AFFINITY[82] = 34.418 1988ATOMIC_ELECTRON_AFFINITY[83] = 90.92 1989ATOMIC_ELECTRON_AFFINITY[84] = 136.1 1990ATOMIC_ELECTRON_AFFINITY[85] = 233.087 1991ATOMIC_ELECTRON_AFFINITY[86] = -68 1992ATOMIC_ELECTRON_AFFINITY[87] = 46.89 1993ATOMIC_ELECTRON_AFFINITY[88] = 9.6485 1994ATOMIC_ELECTRON_AFFINITY[89] = 33.77 1995ATOMIC_ELECTRON_AFFINITY[90] = 58.633 1996ATOMIC_ELECTRON_AFFINITY[91] = 53.03 1997ATOMIC_ELECTRON_AFFINITY[92] = 30.39 1998ATOMIC_ELECTRON_AFFINITY[93] = 45.85 1999ATOMIC_ELECTRON_AFFINITY[94] = -48.33 2000ATOMIC_ELECTRON_AFFINITY[95] = 9.93 2001ATOMIC_ELECTRON_AFFINITY[96] = 27.17 2002ATOMIC_ELECTRON_AFFINITY[97] = -165.24 2003ATOMIC_ELECTRON_AFFINITY[98] = -97.31 2004ATOMIC_ELECTRON_AFFINITY[99] = -28.6 2005ATOMIC_ELECTRON_AFFINITY[100] = 33.96 2006ATOMIC_ELECTRON_AFFINITY[101] = 93.91 2007ATOMIC_ELECTRON_AFFINITY[102] = -223.22 2008ATOMIC_ELECTRON_AFFINITY[103] = -30.04 2009# ATOMIC_ELECTRON_AFFINITY[104] = 0.0 2010# ATOMIC_ELECTRON_AFFINITY[105] = 0.0 2011# ATOMIC_ELECTRON_AFFINITY[106] = 0.0 2012# ATOMIC_ELECTRON_AFFINITY[107] = 0.0 2013# ATOMIC_ELECTRON_AFFINITY[108] = 0.0 2014# ATOMIC_ELECTRON_AFFINITY[109] = 0.0 2015# ATOMIC_ELECTRON_AFFINITY[110] = 0.0 2016# ATOMIC_ELECTRON_AFFINITY[111] = 151.0 2017# ATOMIC_ELECTRON_AFFINITY[112] = 0.0 2018# ATOMIC_ELECTRON_AFFINITY[113] = 66.6 2019# ATOMIC_ELECTRON_AFFINITY[114] = 0.0 2020# ATOMIC_ELECTRON_AFFINITY[115] = 35.3 2021# ATOMIC_ELECTRON_AFFINITY[116] = 74.9 2022# ATOMIC_ELECTRON_AFFINITY[117] = 165.9 2023# ATOMIC_ELECTRON_AFFINITY[118] = 7.72 2024 2025ATOMIC_ELECTRON_AFFINITY = ATOMIC_ELECTRON_AFFINITY / au.KJPERMOL 2026 2027MULLIKEN_HARDNESS = 0.5*(ATOMIC_IONIZATION_ENERGY - ATOMIC_ELECTRON_AFFINITY) #[0.5*(ei - ea) for ei, ea in zip(ATOMIC_IONIZATION_ENERGY, ATOMIC_ELECTRON_AFFINITY)] 2028MULLIKEN_ELCTRONEGATIVITY = 0.5*(ATOMIC_IONIZATION_ENERGY + ATOMIC_ELECTRON_AFFINITY) #[0.5*(ei + ea) for ei, ea in zip(ATOMIC_IONIZATION_ENERGY, ATOMIC_ELECTRON_AFFINITY)] 2029 2030# Ground state multiplicities (2S+1) of the elements 2031# https://en.wikipedia.org/wiki/Term_symbol 2032MULTIPLICITIES = np.array([ 2033 1, # Dummy 2034 2, # H 2035 1, # He 2036 2, # Li 2037 1, # Be 2038 2, # B 2039 3, # C 2040 4, # N 2041 3, # O 2042 2, # F 2043 1, # Ne 2044 2, # Na 2045 1, # Mg 2046 2, # Al 2047 3, # Si 2048 4, # P 2049 3, # S 2050 2, # Cl 2051 1, # Ar 2052 2, # K 2053 1, # Ca 2054 2, # Sc 2055 3, # Ti 2056 4, # V 2057 7, # Cr 2058 6, # Mn 2059 5, # Fe 2060 4, # Co 2061 3, # Ni 2062 2, # Cu 2063 1, # Zn 2064 2, # Ga 2065 3, # Ge 2066 4, # As 2067 3, # Se 2068 2, # Br 2069 1, # Kr 2070 2, # Rb 2071 1, # Sr 2072 2, # Y 2073 3, # Zr 2074 6, # Nb 2075 7, # Mo 2076 6, # Tc 2077 5, # Ru 2078 4, # Rh 2079 1, # Pd 2080 2, # Ag 2081 1, # Cd 2082 2, # In 2083 3, # Sn 2084 4, # Sb 2085 3, # Te 2086 2, # I 2087 1, # Xe 2088 2, # Cs 2089 1, # Ba 2090 2, # La 2091 1, # Ce 2092 4, # Pr 2093 5, # Nd 2094 6, # Pm 2095 7, # Sm 2096 8, # Eu 2097 9, # Gd 2098 6, # Tb 2099 5, # Dy 2100 4, # Ho 2101 3, # Er 2102 2, # Tm 2103 1, # Yb 2104 2, # Lu 2105 3, # Hf 2106 4, # Ta 2107 5, # W 2108 6, # Re 2109 5, # Os 2110 4, # Ir 2111 3, # Pt 2112 2, # Au 2113 1, # Hg 2114 2, # Tl 2115 3, # Pb 2116 4, # Bi 2117 3, # Po 2118 2, # At 2119 1, # Rn 2120 2, # Fr 2121 1, # Ra 2122 2, # Ac 2123 3, # Th 2124 4, # Pa 2125 5, # U 2126 6, # Np 2127 7, # Pu 2128 8, # Am 2129 9, # Cm 2130 6, # Bk 2131 5, # Cs 2132 4, # Es 2133 3, # Fm 2134 2, # Md 2135 1, # No 2136 2, # Lr 2137 3, # Rf 2138 4, # Db 2139 5, # Sg 2140 6, # Bh 2141 5, # Hs 2142 4, # Mt 2143 3, # Ds 2144 2, # Rg 2145 1, # Cn 2146 2, # Nh 2147 3, # Fl 2148 4, # Mc 2149 3, # Lv 2150 2, # Ts 2151 1, # Og 2152 1, # Dummy 2153], dtype=int) 2154 2155GTO_EXPONENTS = np.ones(len(PERIODIC_TABLE),dtype=float) # [1.0] * len(PERIODIC_TABLE) 2156GTO_EXPONENTS[1] = 0.534337523756312 # H 2157GTO_EXPONENTS[2] = 0.7021159834472296 # He 2158GTO_EXPONENTS[3] = 0.166838519142176 # Li 2159GTO_EXPONENTS[4] = 0.18912512649376215 # Be 2160GTO_EXPONENTS[5] = 0.19595732141600747 # B 2161GTO_EXPONENTS[6] = 0.206883838259186 # C 2162GTO_EXPONENTS[7] = 0.221439796025873 # N 2163GTO_EXPONENTS[8] = 0.223967308625516 # O 2164GTO_EXPONENTS[9] = 0.231257590182828 # F 2165GTO_EXPONENTS[10] = 0.24453829863755244 # Ne 2166GTO_EXPONENTS[11] = 0.095892938712585 # Na 2167GTO_EXPONENTS[12] = 0.10079467931059707 # Mg 2168GTO_EXPONENTS[13] = 0.10028848072986629 # Al 2169GTO_EXPONENTS[14] = 0.105219608142377 # Si 2170GTO_EXPONENTS[15] = 0.108476721661715 # P 2171GTO_EXPONENTS[16] = 0.115618357843499 # S 2172GTO_EXPONENTS[17] = 0.113714050615107 # Cl 2173GTO_EXPONENTS[18] = 0.1212883463892641 # Ar 2174GTO_EXPONENTS[19] = 0.060223294377778 # K 2175GTO_EXPONENTS[20] = 0.059395381582096514 # Ca 2176GTO_EXPONENTS[21] = 0.06079192524304038 # Sc 2177GTO_EXPONENTS[22] = 0.06203767983760801 # Ti 2178GTO_EXPONENTS[23] = 0.06290468817369953 # V 2179GTO_EXPONENTS[24] = 0.06388264750522 # Cr 2180GTO_EXPONENTS[25] = 0.06552139521612342 # Mn 2181GTO_EXPONENTS[26] = 0.06692644492343844 # Fe 2182GTO_EXPONENTS[27] = 0.0678792955976895 # Co 2183GTO_EXPONENTS[28] = 0.06856122786267473 # Ni 2184GTO_EXPONENTS[29] = 0.06958759021503495 # Cu 2185GTO_EXPONENTS[30] = 0.07236231041610941 # Zn 2186GTO_EXPONENTS[31] = 0.06957555627430864 # Ga 2187GTO_EXPONENTS[32] = 0.0725904697228818 # Ge 2188GTO_EXPONENTS[33] = 0.0756872561897057 # As 2189GTO_EXPONENTS[34] = 0.07656851771723322 # Se 2190GTO_EXPONENTS[35] = 0.07990716762113642 # Br 2191GTO_EXPONENTS[36] = 0.08346065503143778 # Kr 2192GTO_EXPONENTS[37] = 0.04317280857546588 # Rb 2193GTO_EXPONENTS[38] = 0.04520583675239638 # Sr 2194GTO_EXPONENTS[39] = 0.04653338466628383 # Y 2195GTO_EXPONENTS[40] = 0.04767221848599982 # Zr 2196GTO_EXPONENTS[41] = 0.04844559221185299 # Nb 2197GTO_EXPONENTS[42] = 0.04938434537005703 # Mo 2198GTO_EXPONENTS[43] = 0.050291756781459286 # Tc 2199GTO_EXPONENTS[44] = 0.05112821282855135 # Ru 2200GTO_EXPONENTS[45] = 0.05196978925495233 # Rh 2201GTO_EXPONENTS[46] = 0.05356553096002117 # Pd 2202GTO_EXPONENTS[47] = 0.053599320010163626 # Ag 2203GTO_EXPONENTS[48] = 0.05573994809955866 # Cd 2204GTO_EXPONENTS[49] = 0.05341539504249603 # In 2205GTO_EXPONENTS[50] = 0.0556907204737427 # Sn 2206GTO_EXPONENTS[51] = 0.0577449406299723 # Sb 2207GTO_EXPONENTS[52] = 0.05889812625623931 # Te 2208GTO_EXPONENTS[53] = 0.0611555894435609 # I 2209GTO_EXPONENTS[54] = 0.06370219003886742 # Xe 2210GTO_EXPONENTS[55] = 0.03224362451708012 # Cs 2211GTO_EXPONENTS[56] = 0.03283206686879559 # Ba 2212GTO_EXPONENTS[57] = 0.03342513862348529 # La 2213GTO_EXPONENTS[58] = 0.03402285738400748 # Ce 2214GTO_EXPONENTS[59] = 0.03462523957847376 # Pr 2215GTO_EXPONENTS[60] = 0.03523230055661496 # Nd 2216GTO_EXPONENTS[61] = 0.03584405467681633 # Pm 2217GTO_EXPONENTS[62] = 0.036460515384859206 # Sm 2218GTO_EXPONENTS[63] = 0.03708169528527649 # Eu 2219GTO_EXPONENTS[64] = 0.037707606206117524 # Gd 2220GTO_EXPONENTS[65] = 0.03833825925782179 # Tb 2221GTO_EXPONENTS[66] = 0.038973664886817035 # Dy 2222GTO_EXPONENTS[67] = 0.039613832924385146 # Ho 2223GTO_EXPONENTS[68] = 0.04025877263127613 # Er 2224GTO_EXPONENTS[69] = 0.040908492738495464 # Tm 2225GTO_EXPONENTS[70] = 0.041563001484642384 # Yb 2226GTO_EXPONENTS[71] = 0.04222230665013448 # Lu 2227GTO_EXPONENTS[72] = 0.04288641558861739 # Hf 2228GTO_EXPONENTS[73] = 0.043555335255825986 # Ta 2229GTO_EXPONENTS[74] = 0.044229072236135106 # W 2230GTO_EXPONENTS[75] = 0.04490763276701256 # Re 2231GTO_EXPONENTS[76] = 0.045591022761565465 # Os 2232GTO_EXPONENTS[77] = 0.04627924782935086 # Ir 2233GTO_EXPONENTS[78] = 0.046972313295604785 # Pt 2234GTO_EXPONENTS[79] = 0.047670224219027967 # Au 2235GTO_EXPONENTS[80] = 0.048372985408253175 # Hg 2236GTO_EXPONENTS[81] = 0.04908060143710664 # Tl 2237GTO_EXPONENTS[82] = 0.04979307665876563 # Pb 2238GTO_EXPONENTS[83] = 0.05051041521890378 # Bi 2239GTO_EXPONENTS[84] = 0.05123262106790798 # Po 2240GTO_EXPONENTS[85] = 0.05195969797224218 # At 2241GTO_EXPONENTS[86] = 0.052691649525027 # Rn 2242GTO_EXPONENTS[87] = 0.03578427498778282 # Fr 2243GTO_EXPONENTS[88] = 0.036391747269481335 # Ra 2244GTO_EXPONENTS[89] = 0.03700414495208116 # Ac 2245GTO_EXPONENTS[90] = 0.037621469663581576 # Th 2246GTO_EXPONENTS[91] = 0.03824372296172443 # Pa 2247GTO_EXPONENTS[92] = 0.038870906337742386 # U 2248GTO_EXPONENTS[93] = 0.039503021219869885 # Np 2249GTO_EXPONENTS[94] = 0.040140068976634066 # Pu 2250GTO_EXPONENTS[95] = 0.04078205091994164 # Am 2251GTO_EXPONENTS[96] = 0.0414289683079762 # Cm 2252GTO_EXPONENTS[97] = 0.04208082234791952 # Bk 2253GTO_EXPONENTS[98] = 0.04273761419850917 # Cf 2254GTO_EXPONENTS[99] = 0.04339934497244377 # Es 2255GTO_EXPONENTS[100] = 0.04406601573864634 # Fm 2256GTO_EXPONENTS[101] = 0.044737627524395585 # Md 2257GTO_EXPONENTS[102] = 0.04541418131733376 # No 2258GTO_EXPONENTS[103] = 0.04609567806735967 # Lr 2259GTO_EXPONENTS[104] = 0.046782118688413976 # Rf 2260GTO_EXPONENTS[105] = 0.047473504060164484 # Db 2261GTO_EXPONENTS[106] = 0.048169835029597215 # Sg 2262GTO_EXPONENTS[107] = 0.04887111241251998 # Bh 2263GTO_EXPONENTS[108] = 0.049577336994983415 # Hs 2264GTO_EXPONENTS[109] = 0.050288509534625325 # Mt 2265GTO_EXPONENTS[110] = 0.05100463076194258 # Ds 2266GTO_EXPONENTS[111] = 0.05172570138149545 # Rg 2267GTO_EXPONENTS[112] = 0.052451722073048296 # Cn 2268GTO_EXPONENTS[113] = 0.05318269349265068 # Nh 2269GTO_EXPONENTS[114] = 0.05391861627366232 # Fl 2270GTO_EXPONENTS[115] = 0.05465949102772548 # Mc 2271GTO_EXPONENTS[116] = 0.055405318345687654 # Lv 2272GTO_EXPONENTS[117] = 0.056156098798477695 # Ts 2273 2274PUBCHEM_IONIZATION_ENERGY = np.array( 2275 [0.0] 2276 + [ 2277 0.49971728701446033, 2278 0.9035555916917588, 2279 0.19815234678496618, 2280 0.34261393343402075, 2281 0.30494587789719013, 2282 0.4137973710680117, 2283 0.5341146528510198, 2284 0.5004522734639595, 2285 0.6402834454811693, 2286 0.7924991391724399, 2287 0.18885476819880215, 2288 0.2809853196435184, 2289 0.2199814443350904, 2290 0.29958047681584643, 2291 0.3853901447948702, 2292 0.38072298084055073, 2293 0.47656521385523765, 2294 0.5791693222053166, 2295 0.15952880886378676, 2296 0.2246486082894099, 2297 0.24111230475819048, 2298 0.2509243738590039, 2299 0.24791092941605747, 2300 0.24868266518803156, 2301 0.2731944632788276, 2302 0.2903931461971073, 2303 0.28962141042513323, 2304 0.2807648237086687, 2305 0.283925265441515, 2306 0.34522313532974264, 2307 0.22045918552726484, 2308 0.29031964755215744, 2309 0.36069460009169935, 2310 0.35837939277577713, 2311 0.43415649571913767, 2312 0.5144905146493929, 2313 0.15350191997789384, 2314 0.20928739149487804, 2315 0.22847053782680538, 2316 0.24379500529886233, 2317 0.24838867060823192, 2318 0.2606261949923924, 2319 0.2675350676176843, 2320 0.2705117627381558, 2321 0.2741131963407015, 2322 0.30637910147371344, 2323 0.27841286707027146, 2324 0.33052340633975996, 2325 0.21263157984009906, 2326 0.2698870242560815, 2327 0.31751414618362533, 2328 0.33111139549935925, 2329 0.38406716918577183, 2330 0.445769281621224, 2331 0.14310186171748113, 2332 0.19153746873947397, 2333 0.20495097144283314, 2334 0.2035544971887848, 2335 0.20079829800316307, 2336 0.2030400066741354, 2337 0.2039587397360093, 2338 0.20741317604865525, 2339 0.20836865843300412, 2340 0.22600833322098332, 2341 0.2154980269931457, 2342 0.21825422617876744, 2343 0.22130441994418887, 2344 0.2244648616770351, 2345 0.22725781018513183, 2346 0.22983026275837878, 2347 0.1994018237491147, 2348 0.25081412589157903, 2349 0.28995215432740784, 2350 0.29325959335015395, 2351 0.2895846611026583, 2352 0.3197191055321227, 2353 0.33441883452210536, 2354 0.3307439022746097, 2355 0.33904924915394996, 2356 0.38358942799359735, 2357 0.2244648616770351, 2358 0.27256972479675334, 2359 0.2678658115199589, 2360 0.30931904727171, 2361 0.34911856351208803, 2362 0.394871469993409, 2363 0.14332235765233087, 2364 0.19399967334529608, 2365 0.1899939971955258, 2366 0.22343588064773634, 2367 0.21645350937749455, 2368 0.22762530340988138, 2369 0.23027125462807826, 2370 0.2227008941982372, 2371 0.22023868959241513, 2372 0.22123092129923894, 2373 0.22894827901897985, 2374 0.2315207315922268, 2375 0.23593065028922158, 2376 0.2388705960872181, 2377 0.24181054188521467, 2378 0.24438299445846162, 2379 0.0, 2380 0.0, 2381 0.0, 2382 0.0, 2383 0.0, 2384 0.0, 2385 0.0, 2386 0.0, 2387 0.0, 2388 0.0, 2389 0.0, 2390 0.0, 2391 0.0, 2392 0.0, 2393 0.0, 2394 0.0, 2395 ] 2396 + [0.0], 2397) 2398 2399# Possible oxidation states for each element (extracted from PubChem https://pubchem.ncbi.nlm.nih.gov/periodic-table/#property=OxidationStates) 2400OXIDATION_STATES = [[0]] * len(PERIODIC_TABLE) 2401OXIDATION_STATES[1] = [+1, -1] 2402OXIDATION_STATES[2] = [0] 2403OXIDATION_STATES[3] = [+1] 2404OXIDATION_STATES[4] = [+2] 2405OXIDATION_STATES[5] = [+3] 2406OXIDATION_STATES[6] = [+4, +2, -4] 2407OXIDATION_STATES[7] = [+5, +4, +3, +2, +1, -1, -2, -3] 2408OXIDATION_STATES[8] = [-2] 2409OXIDATION_STATES[9] = [-1] 2410OXIDATION_STATES[10] = [0] 2411OXIDATION_STATES[11] = [+1] 2412OXIDATION_STATES[12] = [+2] 2413OXIDATION_STATES[13] = [+3] 2414OXIDATION_STATES[14] = [+4, +2, -4] 2415OXIDATION_STATES[15] = [+5, +3, -3] 2416OXIDATION_STATES[16] = [+6, +4, -2] 2417OXIDATION_STATES[17] = [+7, +5, +1, -1] 2418OXIDATION_STATES[18] = [0] 2419OXIDATION_STATES[19] = [+1] 2420OXIDATION_STATES[20] = [+2] 2421OXIDATION_STATES[21] = [+3] 2422OXIDATION_STATES[22] = [+4, +3, +2] 2423OXIDATION_STATES[23] = [+5, +4, +3, +2] 2424OXIDATION_STATES[24] = [+6, +3, +2] 2425OXIDATION_STATES[25] = [+7, +4, +3, +2] 2426OXIDATION_STATES[26] = [+3, +2] 2427OXIDATION_STATES[27] = [+3, +2] 2428OXIDATION_STATES[28] = [+3, +2] 2429OXIDATION_STATES[29] = [+2, +1] 2430OXIDATION_STATES[30] = [+2] 2431OXIDATION_STATES[31] = [+3] 2432OXIDATION_STATES[32] = [+4, +2] 2433OXIDATION_STATES[33] = [+5, +3, -3] 2434OXIDATION_STATES[34] = [+6, +4, -2] 2435OXIDATION_STATES[35] = [+5, +1, -1] 2436OXIDATION_STATES[36] = [0] 2437OXIDATION_STATES[37] = [+1] 2438OXIDATION_STATES[38] = [+2] 2439OXIDATION_STATES[39] = [+3] 2440OXIDATION_STATES[40] = [+4] 2441OXIDATION_STATES[41] = [+5, +3] 2442OXIDATION_STATES[42] = [+6] 2443OXIDATION_STATES[43] = [+7, +6, +4] 2444OXIDATION_STATES[44] = [+3] 2445OXIDATION_STATES[45] = [+3] 2446OXIDATION_STATES[46] = [+3, +2] 2447OXIDATION_STATES[47] = [+1] 2448OXIDATION_STATES[48] = [+2] 2449OXIDATION_STATES[49] = [+3] 2450OXIDATION_STATES[50] = [+4, +2] 2451OXIDATION_STATES[51] = [+5, +3, -3] 2452OXIDATION_STATES[52] = [+6, +4, -2] 2453OXIDATION_STATES[53] = [+7, +5, +1, -1] 2454OXIDATION_STATES[54] = [0] 2455OXIDATION_STATES[55] = [+1] 2456OXIDATION_STATES[56] = [+2] 2457OXIDATION_STATES[57] = [+3] 2458OXIDATION_STATES[58] = [+4, +3] 2459OXIDATION_STATES[59] = [+3] 2460OXIDATION_STATES[60] = [+3] 2461OXIDATION_STATES[61] = [+3] 2462OXIDATION_STATES[62] = [+3, +2] 2463OXIDATION_STATES[63] = [+3, +2] 2464OXIDATION_STATES[64] = [+3] 2465OXIDATION_STATES[65] = [+3] 2466OXIDATION_STATES[66] = [+3] 2467OXIDATION_STATES[67] = [+3] 2468OXIDATION_STATES[68] = [+3] 2469OXIDATION_STATES[69] = [+3] 2470OXIDATION_STATES[70] = [+3, +2] 2471OXIDATION_STATES[71] = [+3] 2472OXIDATION_STATES[72] = [+4] 2473OXIDATION_STATES[73] = [+5] 2474OXIDATION_STATES[74] = [+6] 2475OXIDATION_STATES[75] = [+7, +6, +4] 2476OXIDATION_STATES[76] = [+4, +3] 2477OXIDATION_STATES[77] = [+4, +3] 2478OXIDATION_STATES[78] = [+4, +2] 2479OXIDATION_STATES[79] = [+3, +1] 2480OXIDATION_STATES[80] = [+2, +1] 2481OXIDATION_STATES[81] = [+3, +1] 2482OXIDATION_STATES[82] = [+4, +2] 2483OXIDATION_STATES[83] = [+5, +3] 2484OXIDATION_STATES[84] = [+4, +2] 2485OXIDATION_STATES[85] = [7, 5, 3, 1, -1] 2486OXIDATION_STATES[86] = [0] 2487OXIDATION_STATES[87] = [+1] 2488OXIDATION_STATES[88] = [+2] 2489OXIDATION_STATES[89] = [+3] 2490OXIDATION_STATES[90] = [+4] 2491OXIDATION_STATES[91] = [+5, +4] 2492OXIDATION_STATES[92] = [+6, +5, +4, +3] 2493OXIDATION_STATES[93] = [+6, +5, +4, +3] 2494OXIDATION_STATES[94] = [+6, +5, +4, +3] 2495OXIDATION_STATES[95] = [+6, +5, +4, +3] 2496OXIDATION_STATES[96] = [+3] 2497OXIDATION_STATES[97] = [+4, +3] 2498OXIDATION_STATES[98] = [+3] 2499OXIDATION_STATES[99] = [+3] 2500OXIDATION_STATES[100] = [+3] 2501OXIDATION_STATES[101] = [+3, +2] 2502OXIDATION_STATES[102] = [+3, +2] 2503OXIDATION_STATES[103] = [+3] 2504OXIDATION_STATES[104] = [+4] 2505OXIDATION_STATES[105] = [5, 4, 3] 2506OXIDATION_STATES[106] = [6, 5, 4, 3, 0] 2507OXIDATION_STATES[107] = [7, 5, 4, 3] 2508OXIDATION_STATES[108] = [8, 6, 5, 4, 3, 2] 2509OXIDATION_STATES[109] = [9, 8, 6, 4, 3, 1] 2510OXIDATION_STATES[110] = [8, 6, 4, 2, 0] 2511OXIDATION_STATES[111] = [5, 3, 1, -1] 2512OXIDATION_STATES[112] = [2, 1, 0] 2513OXIDATION_STATES[113] = [0] 2514OXIDATION_STATES[114] = [6, 4, 2, 1, 0] 2515OXIDATION_STATES[115] = [3, 1] 2516OXIDATION_STATES[116] = [+4, +2, -2] 2517OXIDATION_STATES[117] = [+5, +3, +1, -1] 2518OXIDATION_STATES[118] = [+6, +4, +2, +1, 0, -1] 2519 2520__states_set = sorted(set(sum(OXIDATION_STATES, []))) 2521__nstates = len(__states_set) 2522__state_dict = {s: i for i, s in enumerate(__states_set)} 2523__conv_tensor = np.zeros((len(PERIODIC_TABLE), __nstates)) 2524for i, states in enumerate(OXIDATION_STATES[1 : len(PERIODIC_TABLE)]): 2525 for s in states: 2526 __conv_tensor[i, __state_dict[s]] = 1 2527OXIDATION_STATES_ONE_HOT = np.copy(__conv_tensor) 2528del __states_set, __nstates, __state_dict, __conv_tensor 2529 2530# Covalent radii from UFF (in Angstrom) 2531UFF_MAX_COV_RADII = np.ones(len(PERIODIC_TABLE),dtype=float) #[1.]*len(PERIODIC_TABLE) 2532UFF_MAX_COV_RADII[1]=0.354 2533UFF_MAX_COV_RADII[2]=0.849 2534UFF_MAX_COV_RADII[3]=1.336 2535UFF_MAX_COV_RADII[4]=1.074 2536UFF_MAX_COV_RADII[5]=0.838 2537UFF_MAX_COV_RADII[6]=0.757 2538UFF_MAX_COV_RADII[7]=0.7 2539UFF_MAX_COV_RADII[8]=0.68 2540UFF_MAX_COV_RADII[9]=0.668 2541UFF_MAX_COV_RADII[10]=0.92 2542UFF_MAX_COV_RADII[11]=1.539 2543UFF_MAX_COV_RADII[12]=1.421 2544UFF_MAX_COV_RADII[13]=1.244 2545UFF_MAX_COV_RADII[14]=1.117 2546UFF_MAX_COV_RADII[15]=1.101 2547UFF_MAX_COV_RADII[16]=1.077 2548UFF_MAX_COV_RADII[17]=1.044 2549UFF_MAX_COV_RADII[18]=1.032 2550UFF_MAX_COV_RADII[19]=1.953 2551UFF_MAX_COV_RADII[20]=1.761 2552UFF_MAX_COV_RADII[21]=1.513 2553UFF_MAX_COV_RADII[22]=1.412 2554UFF_MAX_COV_RADII[23]=1.402 2555UFF_MAX_COV_RADII[24]=1.345 2556UFF_MAX_COV_RADII[25]=1.382 2557UFF_MAX_COV_RADII[26]=1.335 2558UFF_MAX_COV_RADII[27]=1.241 2559UFF_MAX_COV_RADII[28]=1.164 2560UFF_MAX_COV_RADII[29]=1.302 2561UFF_MAX_COV_RADII[30]=1.193 2562UFF_MAX_COV_RADII[31]=1.26 2563UFF_MAX_COV_RADII[32]=1.197 2564UFF_MAX_COV_RADII[33]=1.211 2565UFF_MAX_COV_RADII[34]=1.19 2566UFF_MAX_COV_RADII[35]=1.192 2567UFF_MAX_COV_RADII[36]=1.147 2568UFF_MAX_COV_RADII[37]=2.26 2569UFF_MAX_COV_RADII[38]=2.052 2570UFF_MAX_COV_RADII[39]=1.698 2571UFF_MAX_COV_RADII[40]=1.564 2572UFF_MAX_COV_RADII[41]=1.473 2573UFF_MAX_COV_RADII[42]=1.484 2574UFF_MAX_COV_RADII[43]=1.322 2575UFF_MAX_COV_RADII[44]=1.478 2576UFF_MAX_COV_RADII[45]=1.332 2577UFF_MAX_COV_RADII[46]=1.338 2578UFF_MAX_COV_RADII[47]=1.386 2579UFF_MAX_COV_RADII[48]=1.403 2580UFF_MAX_COV_RADII[49]=1.459 2581UFF_MAX_COV_RADII[50]=1.398 2582UFF_MAX_COV_RADII[51]=1.407 2583UFF_MAX_COV_RADII[52]=1.386 2584UFF_MAX_COV_RADII[53]=1.382 2585UFF_MAX_COV_RADII[54]=1.267 2586UFF_MAX_COV_RADII[55]=2.57 2587UFF_MAX_COV_RADII[56]=2.277 2588UFF_MAX_COV_RADII[57]=1.943 2589UFF_MAX_COV_RADII[58]=1.841 2590UFF_MAX_COV_RADII[59]=1.823 2591UFF_MAX_COV_RADII[60]=1.816 2592UFF_MAX_COV_RADII[61]=1.801 2593UFF_MAX_COV_RADII[62]=1.78 2594UFF_MAX_COV_RADII[63]=1.771 2595UFF_MAX_COV_RADII[64]=1.735 2596UFF_MAX_COV_RADII[65]=1.732 2597UFF_MAX_COV_RADII[66]=1.71 2598UFF_MAX_COV_RADII[67]=1.696 2599UFF_MAX_COV_RADII[68]=1.673 2600UFF_MAX_COV_RADII[69]=1.66 2601UFF_MAX_COV_RADII[70]=1.637 2602UFF_MAX_COV_RADII[71]=1.671 2603UFF_MAX_COV_RADII[72]=1.611 2604UFF_MAX_COV_RADII[73]=1.511 2605UFF_MAX_COV_RADII[74]=1.526 2606UFF_MAX_COV_RADII[75]=1.372 2607UFF_MAX_COV_RADII[76]=1.372 2608UFF_MAX_COV_RADII[77]=1.371 2609UFF_MAX_COV_RADII[78]=1.364 2610UFF_MAX_COV_RADII[79]=1.262 2611UFF_MAX_COV_RADII[80]=1.34 2612UFF_MAX_COV_RADII[81]=1.518 2613UFF_MAX_COV_RADII[82]=1.459 2614UFF_MAX_COV_RADII[83]=1.512 2615UFF_MAX_COV_RADII[84]=1.5 2616UFF_MAX_COV_RADII[85]=1.545 2617UFF_MAX_COV_RADII[86]=1.42 2618UFF_MAX_COV_RADII[87]=2.88 2619UFF_MAX_COV_RADII[88]=2.512 2620UFF_MAX_COV_RADII[89]=1.983 2621UFF_MAX_COV_RADII[90]=1.721 2622UFF_MAX_COV_RADII[91]=1.711 2623UFF_MAX_COV_RADII[92]=1.684 2624UFF_MAX_COV_RADII[93]=1.666 2625UFF_MAX_COV_RADII[94]=1.657 2626UFF_MAX_COV_RADII[95]=1.66 2627UFF_MAX_COV_RADII[96]=1.801 2628UFF_MAX_COV_RADII[97]=1.761 2629UFF_MAX_COV_RADII[98]=1.75 2630UFF_MAX_COV_RADII[99]=1.724 2631UFF_MAX_COV_RADII[100]=1.712 2632UFF_MAX_COV_RADII[101]=1.689 2633UFF_MAX_COV_RADII[102]=1.679 2634UFF_MAX_COV_RADII[103]=1.698 2635 2636# Convert UFF radii to Bohr 2637UFF_MAX_COV_RADII = UFF_MAX_COV_RADII/au.BOHR 2638 2639# Van der Waals radii from UFF (in Angstrom) 2640UFF_VDW_RADII = np.ones(len(PERIODIC_TABLE),dtype=float) # [1.]*len(PERIODIC_TABLE) 2641UFF_VDW_RADII[1]=2.886 2642UFF_VDW_RADII[2]=2.362 2643UFF_VDW_RADII[3]=2.451 2644UFF_VDW_RADII[4]=2.745 2645UFF_VDW_RADII[5]=4.083 2646UFF_VDW_RADII[6]=3.851 2647UFF_VDW_RADII[7]=3.66 2648UFF_VDW_RADII[8]=3.5 2649UFF_VDW_RADII[9]=3.364 2650UFF_VDW_RADII[10]=3.243 2651UFF_VDW_RADII[11]=2.983 2652UFF_VDW_RADII[12]=3.021 2653UFF_VDW_RADII[13]=4.499 2654UFF_VDW_RADII[14]=4.295 2655UFF_VDW_RADII[15]=4.147 2656UFF_VDW_RADII[16]=4.035 2657UFF_VDW_RADII[17]=3.947 2658UFF_VDW_RADII[18]=3.868 2659UFF_VDW_RADII[19]=3.812 2660UFF_VDW_RADII[20]=3.399 2661UFF_VDW_RADII[21]=3.295 2662UFF_VDW_RADII[22]=3.175 2663UFF_VDW_RADII[23]=3.144 2664UFF_VDW_RADII[24]=3.023 2665UFF_VDW_RADII[25]=2.961 2666UFF_VDW_RADII[26]=2.912 2667UFF_VDW_RADII[27]=2.872 2668UFF_VDW_RADII[28]=2.834 2669UFF_VDW_RADII[29]=3.495 2670UFF_VDW_RADII[30]=2.763 2671UFF_VDW_RADII[31]=4.383 2672UFF_VDW_RADII[32]=4.28 2673UFF_VDW_RADII[33]=4.23 2674UFF_VDW_RADII[34]=4.205 2675UFF_VDW_RADII[35]=4.189 2676UFF_VDW_RADII[36]=4.141 2677UFF_VDW_RADII[37]=4.114 2678UFF_VDW_RADII[38]=3.641 2679UFF_VDW_RADII[39]=3.345 2680UFF_VDW_RADII[40]=3.124 2681UFF_VDW_RADII[41]=3.165 2682UFF_VDW_RADII[42]=3.052 2683UFF_VDW_RADII[43]=2.998 2684UFF_VDW_RADII[44]=2.963 2685UFF_VDW_RADII[45]=2.929 2686UFF_VDW_RADII[46]=2.899 2687UFF_VDW_RADII[47]=3.148 2688UFF_VDW_RADII[48]=2.848 2689UFF_VDW_RADII[49]=4.463 2690UFF_VDW_RADII[50]=4.392 2691UFF_VDW_RADII[51]=4.42 2692UFF_VDW_RADII[52]=4.47 2693UFF_VDW_RADII[53]=4.5 2694UFF_VDW_RADII[54]=4.404 2695UFF_VDW_RADII[55]=4.517 2696UFF_VDW_RADII[56]=3.703 2697UFF_VDW_RADII[57]=3.522 2698UFF_VDW_RADII[58]=3.556 2699UFF_VDW_RADII[59]=3.606 2700UFF_VDW_RADII[60]=3.575 2701UFF_VDW_RADII[61]=3.547 2702UFF_VDW_RADII[62]=3.52 2703UFF_VDW_RADII[63]=3.493 2704UFF_VDW_RADII[64]=3.368 2705UFF_VDW_RADII[65]=3.451 2706UFF_VDW_RADII[66]=3.428 2707UFF_VDW_RADII[67]=3.409 2708UFF_VDW_RADII[68]=3.391 2709UFF_VDW_RADII[69]=3.374 2710UFF_VDW_RADII[70]=3.355 2711UFF_VDW_RADII[71]=3.64 2712UFF_VDW_RADII[72]=3.141 2713UFF_VDW_RADII[73]=3.17 2714UFF_VDW_RADII[74]=3.069 2715UFF_VDW_RADII[75]=2.954 2716UFF_VDW_RADII[76]=3.12 2717UFF_VDW_RADII[77]=2.84 2718UFF_VDW_RADII[78]=2.754 2719UFF_VDW_RADII[79]=3.293 2720UFF_VDW_RADII[80]=2.705 2721UFF_VDW_RADII[81]=4.347 2722UFF_VDW_RADII[82]=4.297 2723UFF_VDW_RADII[83]=4.37 2724UFF_VDW_RADII[84]=4.709 2725UFF_VDW_RADII[85]=4.75 2726UFF_VDW_RADII[86]=4.765 2727UFF_VDW_RADII[87]=4.9 2728UFF_VDW_RADII[88]=3.677 2729UFF_VDW_RADII[89]=3.478 2730UFF_VDW_RADII[90]=3.396 2731UFF_VDW_RADII[91]=3.424 2732UFF_VDW_RADII[92]=3.395 2733UFF_VDW_RADII[93]=3.424 2734UFF_VDW_RADII[94]=3.424 2735UFF_VDW_RADII[95]=3.381 2736UFF_VDW_RADII[96]=3.326 2737UFF_VDW_RADII[97]=3.339 2738UFF_VDW_RADII[98]=3.313 2739UFF_VDW_RADII[99]=3.299 2740UFF_VDW_RADII[100]=3.286 2741UFF_VDW_RADII[101]=3.274 2742UFF_VDW_RADII[102]=3.248 2743UFF_VDW_RADII[103]=3.236 2744 2745# Convert UFF radii to Bohr 2746UFF_VDW_RADII = UFF_VDW_RADII/au.BOHR 2747 2748UFF_EFFECTIVE_CHARGE = np.zeros(len(PERIODIC_TABLE),dtype=float) #[0.0] * len(PERIODIC_TABLE) 2749UFF_EFFECTIVE_CHARGE[1]=0.712 2750UFF_EFFECTIVE_CHARGE[2]=0.098 2751UFF_EFFECTIVE_CHARGE[3]=1.026 2752UFF_EFFECTIVE_CHARGE[4]=1.565 2753UFF_EFFECTIVE_CHARGE[5]=1.755 2754UFF_EFFECTIVE_CHARGE[6]=1.912 2755UFF_EFFECTIVE_CHARGE[7]=2.544 2756UFF_EFFECTIVE_CHARGE[8]=2.3 2757UFF_EFFECTIVE_CHARGE[9]=1.735 2758UFF_EFFECTIVE_CHARGE[10]=0.194 2759UFF_EFFECTIVE_CHARGE[11]=1.081 2760UFF_EFFECTIVE_CHARGE[12]=1.787 2761UFF_EFFECTIVE_CHARGE[13]=1.792 2762UFF_EFFECTIVE_CHARGE[14]=2.323 2763UFF_EFFECTIVE_CHARGE[15]=2.863 2764UFF_EFFECTIVE_CHARGE[16]=2.703 2765UFF_EFFECTIVE_CHARGE[17]=2.348 2766UFF_EFFECTIVE_CHARGE[18]=0.3 2767UFF_EFFECTIVE_CHARGE[19]=1.165 2768UFF_EFFECTIVE_CHARGE[20]=2.141 2769UFF_EFFECTIVE_CHARGE[21]=2.592 2770UFF_EFFECTIVE_CHARGE[22]=2.659 2771UFF_EFFECTIVE_CHARGE[23]=2.679 2772UFF_EFFECTIVE_CHARGE[24]=2.463 2773UFF_EFFECTIVE_CHARGE[25]=2.43 2774UFF_EFFECTIVE_CHARGE[26]=2.43 2775UFF_EFFECTIVE_CHARGE[27]=2.43 2776UFF_EFFECTIVE_CHARGE[28]=2.43 2777UFF_EFFECTIVE_CHARGE[29]=1.756 2778UFF_EFFECTIVE_CHARGE[30]=1.308 2779UFF_EFFECTIVE_CHARGE[31]=1.821 2780UFF_EFFECTIVE_CHARGE[32]=2.789 2781UFF_EFFECTIVE_CHARGE[33]=2.864 2782UFF_EFFECTIVE_CHARGE[34]=2.764 2783UFF_EFFECTIVE_CHARGE[35]=2.519 2784UFF_EFFECTIVE_CHARGE[36]=0.452 2785UFF_EFFECTIVE_CHARGE[37]=1.592 2786UFF_EFFECTIVE_CHARGE[38]=2.449 2787UFF_EFFECTIVE_CHARGE[39]=3.257 2788UFF_EFFECTIVE_CHARGE[40]=3.667 2789UFF_EFFECTIVE_CHARGE[41]=3.618 2790UFF_EFFECTIVE_CHARGE[42]=3.4 2791UFF_EFFECTIVE_CHARGE[43]=3.4 2792UFF_EFFECTIVE_CHARGE[44]=3.4 2793UFF_EFFECTIVE_CHARGE[45]=3.508 2794UFF_EFFECTIVE_CHARGE[46]=3.21 2795UFF_EFFECTIVE_CHARGE[47]=1.956 2796UFF_EFFECTIVE_CHARGE[48]=1.65 2797UFF_EFFECTIVE_CHARGE[49]=2.07 2798UFF_EFFECTIVE_CHARGE[50]=2.961 2799UFF_EFFECTIVE_CHARGE[51]=2.704 2800UFF_EFFECTIVE_CHARGE[52]=2.882 2801UFF_EFFECTIVE_CHARGE[53]=2.65 2802UFF_EFFECTIVE_CHARGE[54]=0.556 2803UFF_EFFECTIVE_CHARGE[55]=1.573 2804UFF_EFFECTIVE_CHARGE[56]=2.727 2805UFF_EFFECTIVE_CHARGE[57]=3.3 2806UFF_EFFECTIVE_CHARGE[58]=3.3 2807UFF_EFFECTIVE_CHARGE[59]=3.3 2808UFF_EFFECTIVE_CHARGE[60]=3.3 2809UFF_EFFECTIVE_CHARGE[61]=3.3 2810UFF_EFFECTIVE_CHARGE[62]=3.3 2811UFF_EFFECTIVE_CHARGE[63]=3.3 2812UFF_EFFECTIVE_CHARGE[64]=3.3 2813UFF_EFFECTIVE_CHARGE[65]=3.3 2814UFF_EFFECTIVE_CHARGE[66]=3.3 2815UFF_EFFECTIVE_CHARGE[67]=3.416 2816UFF_EFFECTIVE_CHARGE[68]=3.3 2817UFF_EFFECTIVE_CHARGE[69]=3.3 2818UFF_EFFECTIVE_CHARGE[70]=2.618 2819UFF_EFFECTIVE_CHARGE[71]=3.271 2820UFF_EFFECTIVE_CHARGE[72]=3.921 2821UFF_EFFECTIVE_CHARGE[73]=4.075 2822UFF_EFFECTIVE_CHARGE[74]=3.7 2823UFF_EFFECTIVE_CHARGE[75]=3.7 2824UFF_EFFECTIVE_CHARGE[76]=3.7 2825UFF_EFFECTIVE_CHARGE[77]=3.731 2826UFF_EFFECTIVE_CHARGE[78]=3.382 2827UFF_EFFECTIVE_CHARGE[79]=2.625 2828UFF_EFFECTIVE_CHARGE[80]=1.75 2829UFF_EFFECTIVE_CHARGE[81]=2.068 2830UFF_EFFECTIVE_CHARGE[82]=2.846 2831UFF_EFFECTIVE_CHARGE[83]=2.47 2832UFF_EFFECTIVE_CHARGE[84]=2.33 2833UFF_EFFECTIVE_CHARGE[85]=2.24 2834UFF_EFFECTIVE_CHARGE[86]=0.583 2835UFF_EFFECTIVE_CHARGE[87]=1.847 2836UFF_EFFECTIVE_CHARGE[88]=2.92 2837UFF_EFFECTIVE_CHARGE[89]=3.9 2838UFF_EFFECTIVE_CHARGE[90]=4.202 2839UFF_EFFECTIVE_CHARGE[91]=3.9 2840UFF_EFFECTIVE_CHARGE[92]=3.9 2841UFF_EFFECTIVE_CHARGE[93]=3.9 2842UFF_EFFECTIVE_CHARGE[94]=3.9 2843UFF_EFFECTIVE_CHARGE[95]=3.9 2844UFF_EFFECTIVE_CHARGE[96]=3.9 2845UFF_EFFECTIVE_CHARGE[97]=3.9 2846UFF_EFFECTIVE_CHARGE[98]=3.9 2847UFF_EFFECTIVE_CHARGE[99]=3.9 2848UFF_EFFECTIVE_CHARGE[100]=3.9 2849UFF_EFFECTIVE_CHARGE[101]=3.9 2850UFF_EFFECTIVE_CHARGE[102]=3.9 2851UFF_EFFECTIVE_CHARGE[103]=3.9 2852 2853UFF_ZETA_SCALE = 12.*np.ones(len(PERIODIC_TABLE),dtype=float) # [12.0] * len(PERIODIC_TABLE) 2854UFF_ZETA_SCALE[1]=12.0 2855UFF_ZETA_SCALE[2]=15.24 2856UFF_ZETA_SCALE[3]=12.0 2857UFF_ZETA_SCALE[4]=12.0 2858UFF_ZETA_SCALE[5]=12.052 2859UFF_ZETA_SCALE[6]=12.73 2860UFF_ZETA_SCALE[7]=13.407 2861UFF_ZETA_SCALE[8]=14.085 2862UFF_ZETA_SCALE[9]=14.762 2863UFF_ZETA_SCALE[10]=15.44 2864UFF_ZETA_SCALE[11]=12.0 2865UFF_ZETA_SCALE[12]=12.0 2866UFF_ZETA_SCALE[13]=11.278 2867UFF_ZETA_SCALE[14]=12.175 2868UFF_ZETA_SCALE[15]=13.072 2869UFF_ZETA_SCALE[16]=13.969 2870UFF_ZETA_SCALE[17]=14.866 2871UFF_ZETA_SCALE[18]=15.763 2872UFF_ZETA_SCALE[19]=12.0 2873UFF_ZETA_SCALE[20]=12.0 2874UFF_ZETA_SCALE[21]=12.0 2875UFF_ZETA_SCALE[22]=12.0 2876UFF_ZETA_SCALE[23]=12.0 2877UFF_ZETA_SCALE[24]=12.0 2878UFF_ZETA_SCALE[25]=12.0 2879UFF_ZETA_SCALE[26]=12.0 2880UFF_ZETA_SCALE[27]=12.0 2881UFF_ZETA_SCALE[28]=12.0 2882UFF_ZETA_SCALE[29]=12.0 2883UFF_ZETA_SCALE[30]=12.0 2884UFF_ZETA_SCALE[31]=11.0 2885UFF_ZETA_SCALE[32]=12.0 2886UFF_ZETA_SCALE[33]=13.0 2887UFF_ZETA_SCALE[34]=14.0 2888UFF_ZETA_SCALE[35]=15.0 2889UFF_ZETA_SCALE[36]=16.0 2890UFF_ZETA_SCALE[37]=12.0 2891UFF_ZETA_SCALE[38]=12.0 2892UFF_ZETA_SCALE[39]=12.0 2893UFF_ZETA_SCALE[40]=12.0 2894UFF_ZETA_SCALE[41]=12.0 2895UFF_ZETA_SCALE[42]=12.0 2896UFF_ZETA_SCALE[43]=12.0 2897UFF_ZETA_SCALE[44]=12.0 2898UFF_ZETA_SCALE[45]=12.0 2899UFF_ZETA_SCALE[46]=12.0 2900UFF_ZETA_SCALE[47]=12.0 2901UFF_ZETA_SCALE[48]=12.0 2902UFF_ZETA_SCALE[49]=11.0 2903UFF_ZETA_SCALE[50]=12.0 2904UFF_ZETA_SCALE[51]=13.0 2905UFF_ZETA_SCALE[52]=14.0 2906UFF_ZETA_SCALE[53]=15.0 2907UFF_ZETA_SCALE[54]=12.0 2908UFF_ZETA_SCALE[55]=12.0 2909UFF_ZETA_SCALE[56]=12.0 2910UFF_ZETA_SCALE[57]=12.0 2911UFF_ZETA_SCALE[58]=12.0 2912UFF_ZETA_SCALE[59]=12.0 2913UFF_ZETA_SCALE[60]=12.0 2914UFF_ZETA_SCALE[61]=12.0 2915UFF_ZETA_SCALE[62]=12.0 2916UFF_ZETA_SCALE[63]=12.0 2917UFF_ZETA_SCALE[64]=12.0 2918UFF_ZETA_SCALE[65]=12.0 2919UFF_ZETA_SCALE[66]=12.0 2920UFF_ZETA_SCALE[67]=12.0 2921UFF_ZETA_SCALE[68]=12.0 2922UFF_ZETA_SCALE[69]=12.0 2923UFF_ZETA_SCALE[70]=12.0 2924UFF_ZETA_SCALE[71]=12.0 2925UFF_ZETA_SCALE[72]=12.0 2926UFF_ZETA_SCALE[73]=12.0 2927UFF_ZETA_SCALE[74]=12.0 2928UFF_ZETA_SCALE[75]=12.0 2929UFF_ZETA_SCALE[76]=12.0 2930UFF_ZETA_SCALE[77]=12.0 2931UFF_ZETA_SCALE[78]=12.0 2932UFF_ZETA_SCALE[79]=12.0 2933UFF_ZETA_SCALE[80]=12.0 2934UFF_ZETA_SCALE[81]=11.0 2935UFF_ZETA_SCALE[82]=12.0 2936UFF_ZETA_SCALE[83]=13.0 2937UFF_ZETA_SCALE[84]=14.0 2938UFF_ZETA_SCALE[85]=15.0 2939UFF_ZETA_SCALE[86]=16.0 2940UFF_ZETA_SCALE[87]=12.0 2941UFF_ZETA_SCALE[88]=12.0 2942UFF_ZETA_SCALE[89]=12.0 2943UFF_ZETA_SCALE[90]=12.0 2944UFF_ZETA_SCALE[91]=12.0 2945UFF_ZETA_SCALE[92]=12.0 2946UFF_ZETA_SCALE[93]=12.0 2947UFF_ZETA_SCALE[94]=12.0 2948UFF_ZETA_SCALE[95]=12.0 2949UFF_ZETA_SCALE[96]=12.0 2950UFF_ZETA_SCALE[97]=12.0 2951UFF_ZETA_SCALE[98]=12.0 2952UFF_ZETA_SCALE[99]=12.0 2953UFF_ZETA_SCALE[100]=12.0 2954UFF_ZETA_SCALE[101]=12.0 2955UFF_ZETA_SCALE[102]=12.0 2956UFF_ZETA_SCALE[103]=12.0 2957 2958 2959# UFF D energy parameters in kcal/mol 2960UFF_D_ENERGY = np.zeros(len(PERIODIC_TABLE),dtype=float) # [0.0] * len(PERIODIC_TABLE) 2961UFF_D_ENERGY[1]=0.044 2962UFF_D_ENERGY[2]=0.056 2963UFF_D_ENERGY[3]=0.025 2964UFF_D_ENERGY[4]=0.085 2965UFF_D_ENERGY[5]=0.18 2966UFF_D_ENERGY[6]=0.105 2967UFF_D_ENERGY[7]=0.069 2968UFF_D_ENERGY[8]=0.06 2969UFF_D_ENERGY[9]=0.05 2970UFF_D_ENERGY[10]=0.042 2971UFF_D_ENERGY[11]=0.03 2972UFF_D_ENERGY[12]=0.111 2973UFF_D_ENERGY[13]=0.505 2974UFF_D_ENERGY[14]=0.402 2975UFF_D_ENERGY[15]=0.305 2976UFF_D_ENERGY[16]=0.274 2977UFF_D_ENERGY[17]=0.227 2978UFF_D_ENERGY[18]=0.185 2979UFF_D_ENERGY[19]=0.035 2980UFF_D_ENERGY[20]=0.238 2981UFF_D_ENERGY[21]=0.019 2982UFF_D_ENERGY[22]=0.017 2983UFF_D_ENERGY[23]=0.016 2984UFF_D_ENERGY[24]=0.015 2985UFF_D_ENERGY[25]=0.013 2986UFF_D_ENERGY[26]=0.013 2987UFF_D_ENERGY[27]=0.014 2988UFF_D_ENERGY[28]=0.015 2989UFF_D_ENERGY[29]=0.005 2990UFF_D_ENERGY[30]=0.124 2991UFF_D_ENERGY[31]=0.415 2992UFF_D_ENERGY[32]=0.379 2993UFF_D_ENERGY[33]=0.309 2994UFF_D_ENERGY[34]=0.291 2995UFF_D_ENERGY[35]=0.251 2996UFF_D_ENERGY[36]=0.22 2997UFF_D_ENERGY[37]=0.04 2998UFF_D_ENERGY[38]=0.235 2999UFF_D_ENERGY[39]=0.072 3000UFF_D_ENERGY[40]=0.069 3001UFF_D_ENERGY[41]=0.059 3002UFF_D_ENERGY[42]=0.056 3003UFF_D_ENERGY[43]=0.048 3004UFF_D_ENERGY[44]=0.056 3005UFF_D_ENERGY[45]=0.053 3006UFF_D_ENERGY[46]=0.048 3007UFF_D_ENERGY[47]=0.036 3008UFF_D_ENERGY[48]=0.228 3009UFF_D_ENERGY[49]=0.599 3010UFF_D_ENERGY[50]=0.567 3011UFF_D_ENERGY[51]=0.449 3012UFF_D_ENERGY[52]=0.398 3013UFF_D_ENERGY[53]=0.339 3014UFF_D_ENERGY[54]=0.332 3015UFF_D_ENERGY[55]=0.045 3016UFF_D_ENERGY[56]=0.364 3017UFF_D_ENERGY[57]=0.017 3018UFF_D_ENERGY[58]=0.013 3019UFF_D_ENERGY[59]=0.01 3020UFF_D_ENERGY[60]=0.01 3021UFF_D_ENERGY[61]=0.009 3022UFF_D_ENERGY[62]=0.008 3023UFF_D_ENERGY[63]=0.008 3024UFF_D_ENERGY[64]=0.009 3025UFF_D_ENERGY[65]=0.007 3026UFF_D_ENERGY[66]=0.007 3027UFF_D_ENERGY[67]=0.007 3028UFF_D_ENERGY[68]=0.007 3029UFF_D_ENERGY[69]=0.006 3030UFF_D_ENERGY[70]=0.228 3031UFF_D_ENERGY[71]=0.041 3032UFF_D_ENERGY[72]=0.072 3033UFF_D_ENERGY[73]=0.081 3034UFF_D_ENERGY[74]=0.067 3035UFF_D_ENERGY[75]=0.066 3036UFF_D_ENERGY[76]=0.037 3037UFF_D_ENERGY[77]=0.073 3038UFF_D_ENERGY[78]=0.08 3039UFF_D_ENERGY[79]=0.039 3040UFF_D_ENERGY[80]=0.385 3041UFF_D_ENERGY[81]=0.68 3042UFF_D_ENERGY[82]=0.663 3043UFF_D_ENERGY[83]=0.518 3044UFF_D_ENERGY[84]=0.325 3045UFF_D_ENERGY[85]=0.284 3046UFF_D_ENERGY[86]=0.248 3047UFF_D_ENERGY[87]=0.05 3048UFF_D_ENERGY[88]=0.404 3049UFF_D_ENERGY[89]=0.033 3050UFF_D_ENERGY[90]=0.026 3051UFF_D_ENERGY[91]=0.022 3052UFF_D_ENERGY[92]=0.022 3053UFF_D_ENERGY[93]=0.019 3054UFF_D_ENERGY[94]=0.016 3055UFF_D_ENERGY[95]=0.014 3056UFF_D_ENERGY[96]=0.013 3057UFF_D_ENERGY[97]=0.013 3058UFF_D_ENERGY[98]=0.013 3059UFF_D_ENERGY[99]=0.012 3060UFF_D_ENERGY[100]=0.012 3061UFF_D_ENERGY[101]=0.011 3062UFF_D_ENERGY[102]=0.011 3063UFF_D_ENERGY[103]=0.011 3064 3065# convert UFF D energy to hartree 3066UFF_D_ENERGY = UFF_D_ENERGY/au.KCALPERMOL 3067 3068UFF_NTYPES = np.ones(len(PERIODIC_TABLE),dtype=int) #[1]*len(PERIODIC_TABLE) 3069UFF_NTYPES[1]=2 3070UFF_NTYPES[5]=2 3071UFF_NTYPES[6]=4 3072UFF_NTYPES[7]=4 3073UFF_NTYPES[8]=5 3074UFF_NTYPES[15]=3 3075UFF_NTYPES[16]=5 3076UFF_NTYPES[22]=2 3077UFF_NTYPES[26]=2 3078UFF_NTYPES[42]=2 3079UFF_NTYPES[74]=3 3080UFF_NTYPES[75]=2 3081 3082UFF_COV_RADII = np.ones((len(PERIODIC_TABLE),5),dtype=float) 3083UFF_COV_RADII[1][0]=0.354 3084UFF_COV_RADII[1][1]=0.46 3085UFF_COV_RADII[2][0]=0.849 3086UFF_COV_RADII[3][0]=1.336 3087UFF_COV_RADII[4][0]=1.074 3088UFF_COV_RADII[5][0]=0.838 3089UFF_COV_RADII[5][1]=0.828 3090UFF_COV_RADII[6][0]=0.757 3091UFF_COV_RADII[6][1]=0.729 3092UFF_COV_RADII[6][2]=0.732 3093UFF_COV_RADII[6][3]=0.706 3094UFF_COV_RADII[7][0]=0.7 3095UFF_COV_RADII[7][1]=0.699 3096UFF_COV_RADII[7][2]=0.685 3097UFF_COV_RADII[7][3]=0.656 3098UFF_COV_RADII[8][0]=0.658 3099UFF_COV_RADII[8][1]=0.528 3100UFF_COV_RADII[8][2]=0.68 3101UFF_COV_RADII[8][3]=0.634 3102UFF_COV_RADII[8][4]=0.639 3103UFF_COV_RADII[9][0]=0.668 3104UFF_COV_RADII[10][0]=0.92 3105UFF_COV_RADII[11][0]=1.539 3106UFF_COV_RADII[12][0]=1.421 3107UFF_COV_RADII[13][0]=1.244 3108UFF_COV_RADII[14][0]=1.117 3109UFF_COV_RADII[15][0]=1.101 3110UFF_COV_RADII[15][1]=1.056 3111UFF_COV_RADII[15][2]=1.056 3112UFF_COV_RADII[16][0]=1.064 3113UFF_COV_RADII[16][1]=1.049 3114UFF_COV_RADII[16][2]=1.027 3115UFF_COV_RADII[16][3]=1.077 3116UFF_COV_RADII[16][4]=0.854 3117UFF_COV_RADII[17][0]=1.044 3118UFF_COV_RADII[18][0]=1.032 3119UFF_COV_RADII[19][0]=1.953 3120UFF_COV_RADII[20][0]=1.761 3121UFF_COV_RADII[21][0]=1.513 3122UFF_COV_RADII[22][0]=1.412 3123UFF_COV_RADII[22][1]=1.412 3124UFF_COV_RADII[23][0]=1.402 3125UFF_COV_RADII[24][0]=1.345 3126UFF_COV_RADII[25][0]=1.382 3127UFF_COV_RADII[26][0]=1.27 3128UFF_COV_RADII[26][1]=1.335 3129UFF_COV_RADII[27][0]=1.241 3130UFF_COV_RADII[28][0]=1.164 3131UFF_COV_RADII[29][0]=1.302 3132UFF_COV_RADII[30][0]=1.193 3133UFF_COV_RADII[31][0]=1.26 3134UFF_COV_RADII[32][0]=1.197 3135UFF_COV_RADII[33][0]=1.211 3136UFF_COV_RADII[34][0]=1.19 3137UFF_COV_RADII[35][0]=1.192 3138UFF_COV_RADII[36][0]=1.147 3139UFF_COV_RADII[37][0]=2.26 3140UFF_COV_RADII[38][0]=2.052 3141UFF_COV_RADII[39][0]=1.698 3142UFF_COV_RADII[40][0]=1.564 3143UFF_COV_RADII[41][0]=1.473 3144UFF_COV_RADII[42][0]=1.467 3145UFF_COV_RADII[42][1]=1.484 3146UFF_COV_RADII[43][0]=1.322 3147UFF_COV_RADII[44][0]=1.478 3148UFF_COV_RADII[45][0]=1.332 3149UFF_COV_RADII[46][0]=1.338 3150UFF_COV_RADII[47][0]=1.386 3151UFF_COV_RADII[48][0]=1.403 3152UFF_COV_RADII[49][0]=1.459 3153UFF_COV_RADII[50][0]=1.398 3154UFF_COV_RADII[51][0]=1.407 3155UFF_COV_RADII[52][0]=1.386 3156UFF_COV_RADII[53][0]=1.382 3157UFF_COV_RADII[54][0]=1.267 3158UFF_COV_RADII[55][0]=2.57 3159UFF_COV_RADII[56][0]=2.277 3160UFF_COV_RADII[57][0]=1.943 3161UFF_COV_RADII[58][0]=1.841 3162UFF_COV_RADII[59][0]=1.823 3163UFF_COV_RADII[60][0]=1.816 3164UFF_COV_RADII[61][0]=1.801 3165UFF_COV_RADII[62][0]=1.78 3166UFF_COV_RADII[63][0]=1.771 3167UFF_COV_RADII[64][0]=1.735 3168UFF_COV_RADII[65][0]=1.732 3169UFF_COV_RADII[66][0]=1.71 3170UFF_COV_RADII[67][0]=1.696 3171UFF_COV_RADII[68][0]=1.673 3172UFF_COV_RADII[69][0]=1.66 3173UFF_COV_RADII[70][0]=1.637 3174UFF_COV_RADII[71][0]=1.671 3175UFF_COV_RADII[72][0]=1.611 3176UFF_COV_RADII[73][0]=1.511 3177UFF_COV_RADII[74][0]=1.392 3178UFF_COV_RADII[74][1]=1.526 3179UFF_COV_RADII[74][2]=1.38 3180UFF_COV_RADII[75][0]=1.372 3181UFF_COV_RADII[75][1]=1.314 3182UFF_COV_RADII[76][0]=1.372 3183UFF_COV_RADII[77][0]=1.371 3184UFF_COV_RADII[78][0]=1.364 3185UFF_COV_RADII[79][0]=1.262 3186UFF_COV_RADII[80][0]=1.34 3187UFF_COV_RADII[81][0]=1.518 3188UFF_COV_RADII[82][0]=1.459 3189UFF_COV_RADII[83][0]=1.512 3190UFF_COV_RADII[84][0]=1.5 3191UFF_COV_RADII[85][0]=1.545 3192UFF_COV_RADII[86][0]=1.42 3193UFF_COV_RADII[87][0]=2.88 3194UFF_COV_RADII[88][0]=2.512 3195UFF_COV_RADII[89][0]=1.983 3196UFF_COV_RADII[90][0]=1.721 3197UFF_COV_RADII[91][0]=1.711 3198UFF_COV_RADII[92][0]=1.684 3199UFF_COV_RADII[93][0]=1.666 3200UFF_COV_RADII[94][0]=1.657 3201UFF_COV_RADII[95][0]=1.66 3202UFF_COV_RADII[96][0]=1.801 3203UFF_COV_RADII[97][0]=1.761 3204UFF_COV_RADII[98][0]=1.75 3205UFF_COV_RADII[99][0]=1.724 3206UFF_COV_RADII[100][0]=1.712 3207UFF_COV_RADII[101][0]=1.689 3208UFF_COV_RADII[102][0]=1.679 3209UFF_COV_RADII[103][0]=1.698 3210 3211UFF_COV_RADII = UFF_COV_RADII/au.BOHR 3212 3213 3214UFF_COV_ANGLE = 180.*np.ones((len(PERIODIC_TABLE),5),dtype=float) 3215UFF_COV_ANGLE[1][0]=180.0 3216UFF_COV_ANGLE[1][1]=83.5 3217UFF_COV_ANGLE[2][0]=90.0 3218UFF_COV_ANGLE[3][0]=180.0 3219UFF_COV_ANGLE[4][0]=109.47 3220UFF_COV_ANGLE[5][0]=109.47 3221UFF_COV_ANGLE[5][1]=120.0 3222UFF_COV_ANGLE[6][0]=109.47 3223UFF_COV_ANGLE[6][1]=120.0 3224UFF_COV_ANGLE[6][2]=120.0 3225UFF_COV_ANGLE[6][3]=180.0 3226UFF_COV_ANGLE[7][0]=106.7 3227UFF_COV_ANGLE[7][1]=120.0 3228UFF_COV_ANGLE[7][2]=111.2 3229UFF_COV_ANGLE[7][3]=180.0 3230UFF_COV_ANGLE[8][0]=104.51 3231UFF_COV_ANGLE[8][1]=146.0 3232UFF_COV_ANGLE[8][2]=110.0 3233UFF_COV_ANGLE[8][3]=120.0 3234UFF_COV_ANGLE[8][4]=180.0 3235UFF_COV_ANGLE[9][0]=180.0 3236UFF_COV_ANGLE[10][0]=90.0 3237UFF_COV_ANGLE[11][0]=180.0 3238UFF_COV_ANGLE[12][0]=109.47 3239UFF_COV_ANGLE[13][0]=109.47 3240UFF_COV_ANGLE[14][0]=109.47 3241UFF_COV_ANGLE[15][0]=93.8 3242UFF_COV_ANGLE[15][1]=109.47 3243UFF_COV_ANGLE[15][2]=109.47 3244UFF_COV_ANGLE[16][0]=92.1 3245UFF_COV_ANGLE[16][1]=103.2 3246UFF_COV_ANGLE[16][2]=109.47 3247UFF_COV_ANGLE[16][3]=92.2 3248UFF_COV_ANGLE[16][4]=120.0 3249UFF_COV_ANGLE[17][0]=180.0 3250UFF_COV_ANGLE[18][0]=90.0 3251UFF_COV_ANGLE[19][0]=180.0 3252UFF_COV_ANGLE[20][0]=90.0 3253UFF_COV_ANGLE[21][0]=109.47 3254UFF_COV_ANGLE[22][0]=109.47 3255UFF_COV_ANGLE[22][1]=90.0 3256UFF_COV_ANGLE[23][0]=109.47 3257UFF_COV_ANGLE[24][0]=90.0 3258UFF_COV_ANGLE[25][0]=90.0 3259UFF_COV_ANGLE[26][0]=109.47 3260UFF_COV_ANGLE[26][1]=90.0 3261UFF_COV_ANGLE[27][0]=90.0 3262UFF_COV_ANGLE[28][0]=90.0 3263UFF_COV_ANGLE[29][0]=109.47 3264UFF_COV_ANGLE[30][0]=109.47 3265UFF_COV_ANGLE[31][0]=109.47 3266UFF_COV_ANGLE[32][0]=109.47 3267UFF_COV_ANGLE[33][0]=92.1 3268UFF_COV_ANGLE[34][0]=90.6 3269UFF_COV_ANGLE[35][0]=180.0 3270UFF_COV_ANGLE[36][0]=90.0 3271UFF_COV_ANGLE[37][0]=180.0 3272UFF_COV_ANGLE[38][0]=90.0 3273UFF_COV_ANGLE[39][0]=109.47 3274UFF_COV_ANGLE[40][0]=109.47 3275UFF_COV_ANGLE[41][0]=109.47 3276UFF_COV_ANGLE[42][0]=90.0 3277UFF_COV_ANGLE[42][1]=109.47 3278UFF_COV_ANGLE[43][0]=90.0 3279UFF_COV_ANGLE[44][0]=90.0 3280UFF_COV_ANGLE[45][0]=90.0 3281UFF_COV_ANGLE[46][0]=90.0 3282UFF_COV_ANGLE[47][0]=180.0 3283UFF_COV_ANGLE[48][0]=109.47 3284UFF_COV_ANGLE[49][0]=109.47 3285UFF_COV_ANGLE[50][0]=109.47 3286UFF_COV_ANGLE[51][0]=91.6 3287UFF_COV_ANGLE[52][0]=90.25 3288UFF_COV_ANGLE[53][0]=180.0 3289UFF_COV_ANGLE[54][0]=90.0 3290UFF_COV_ANGLE[55][0]=180.0 3291UFF_COV_ANGLE[56][0]=90.0 3292UFF_COV_ANGLE[57][0]=109.47 3293UFF_COV_ANGLE[58][0]=90.0 3294UFF_COV_ANGLE[59][0]=90.0 3295UFF_COV_ANGLE[60][0]=90.0 3296UFF_COV_ANGLE[61][0]=90.0 3297UFF_COV_ANGLE[62][0]=90.0 3298UFF_COV_ANGLE[63][0]=90.0 3299UFF_COV_ANGLE[64][0]=90.0 3300UFF_COV_ANGLE[65][0]=90.0 3301UFF_COV_ANGLE[66][0]=90.0 3302UFF_COV_ANGLE[67][0]=90.0 3303UFF_COV_ANGLE[68][0]=90.0 3304UFF_COV_ANGLE[69][0]=90.0 3305UFF_COV_ANGLE[70][0]=90.0 3306UFF_COV_ANGLE[71][0]=90.0 3307UFF_COV_ANGLE[72][0]=109.47 3308UFF_COV_ANGLE[73][0]=109.47 3309UFF_COV_ANGLE[74][0]=90.0 3310UFF_COV_ANGLE[74][1]=109.47 3311UFF_COV_ANGLE[74][2]=109.47 3312UFF_COV_ANGLE[75][0]=90.0 3313UFF_COV_ANGLE[75][1]=109.47 3314UFF_COV_ANGLE[76][0]=90.0 3315UFF_COV_ANGLE[77][0]=90.0 3316UFF_COV_ANGLE[78][0]=90.0 3317UFF_COV_ANGLE[79][0]=90.0 3318UFF_COV_ANGLE[80][0]=180.0 3319UFF_COV_ANGLE[81][0]=120.0 3320UFF_COV_ANGLE[82][0]=109.47 3321UFF_COV_ANGLE[83][0]=90.0 3322UFF_COV_ANGLE[84][0]=90.0 3323UFF_COV_ANGLE[85][0]=180.0 3324UFF_COV_ANGLE[86][0]=90.0 3325UFF_COV_ANGLE[87][0]=180.0 3326UFF_COV_ANGLE[88][0]=90.0 3327UFF_COV_ANGLE[89][0]=90.0 3328UFF_COV_ANGLE[90][0]=90.0 3329UFF_COV_ANGLE[91][0]=90.0 3330UFF_COV_ANGLE[92][0]=90.0 3331UFF_COV_ANGLE[93][0]=90.0 3332UFF_COV_ANGLE[94][0]=90.0 3333UFF_COV_ANGLE[95][0]=90.0 3334UFF_COV_ANGLE[96][0]=90.0 3335UFF_COV_ANGLE[97][0]=90.0 3336UFF_COV_ANGLE[98][0]=90.0 3337UFF_COV_ANGLE[99][0]=90.0 3338UFF_COV_ANGLE[100][0]=90.0 3339UFF_COV_ANGLE[101][0]=90.0 3340UFF_COV_ANGLE[102][0]=90.0 3341UFF_COV_ANGLE[103][0]=90.0 3342 3343UFF_MAX_COORDINATION = np.zeros(len(PERIODIC_TABLE),dtype=int) 3344UFF_MAX_COORDINATION[1] = 1 3345UFF_MAX_COORDINATION[2] = 4 3346UFF_MAX_COORDINATION[3] = 1 3347UFF_MAX_COORDINATION[4] = 4 3348UFF_MAX_COORDINATION[5] = 4 3349UFF_MAX_COORDINATION[6] = 4 3350UFF_MAX_COORDINATION[7] = 4 3351UFF_MAX_COORDINATION[8] = 2 3352UFF_MAX_COORDINATION[9] = 1 3353UFF_MAX_COORDINATION[10] = 4 3354UFF_MAX_COORDINATION[11] = 1 3355UFF_MAX_COORDINATION[12] = 4 3356UFF_MAX_COORDINATION[13] = 4 3357UFF_MAX_COORDINATION[14] = 4 3358UFF_MAX_COORDINATION[15] = 4 3359UFF_MAX_COORDINATION[16] = 4 3360UFF_MAX_COORDINATION[17] = 1 3361UFF_MAX_COORDINATION[18] = 4 3362UFF_MAX_COORDINATION[19] = 1 3363UFF_MAX_COORDINATION[20] = 6 3364UFF_MAX_COORDINATION[21] = 4 3365UFF_MAX_COORDINATION[22] = 6 3366UFF_MAX_COORDINATION[23] = 4 3367UFF_MAX_COORDINATION[24] = 6 3368UFF_MAX_COORDINATION[25] = 6 3369UFF_MAX_COORDINATION[26] = 6 3370UFF_MAX_COORDINATION[27] = 6 3371UFF_MAX_COORDINATION[28] = 4 3372UFF_MAX_COORDINATION[29] = 4 3373UFF_MAX_COORDINATION[30] = 4 3374UFF_MAX_COORDINATION[31] = 4 3375UFF_MAX_COORDINATION[32] = 4 3376UFF_MAX_COORDINATION[33] = 4 3377UFF_MAX_COORDINATION[34] = 4 3378UFF_MAX_COORDINATION[35] = 1 3379UFF_MAX_COORDINATION[36] = 4 3380UFF_MAX_COORDINATION[37] = 1 3381UFF_MAX_COORDINATION[38] = 6 3382UFF_MAX_COORDINATION[39] = 4 3383UFF_MAX_COORDINATION[40] = 4 3384UFF_MAX_COORDINATION[41] = 4 3385UFF_MAX_COORDINATION[42] = 6 3386UFF_MAX_COORDINATION[43] = 6 3387UFF_MAX_COORDINATION[44] = 6 3388UFF_MAX_COORDINATION[45] = 6 3389UFF_MAX_COORDINATION[46] = 4 3390UFF_MAX_COORDINATION[47] = 2 3391UFF_MAX_COORDINATION[48] = 4 3392UFF_MAX_COORDINATION[49] = 4 3393UFF_MAX_COORDINATION[50] = 4 3394UFF_MAX_COORDINATION[51] = 4 3395UFF_MAX_COORDINATION[52] = 4 3396UFF_MAX_COORDINATION[53] = 1 3397UFF_MAX_COORDINATION[54] = 4 3398UFF_MAX_COORDINATION[55] = 1 3399UFF_MAX_COORDINATION[56] = 6 3400UFF_MAX_COORDINATION[72] = 4 3401UFF_MAX_COORDINATION[73] = 4 3402UFF_MAX_COORDINATION[74] = 6 3403UFF_MAX_COORDINATION[75] = 6 3404UFF_MAX_COORDINATION[76] = 6 3405UFF_MAX_COORDINATION[77] = 6 3406UFF_MAX_COORDINATION[78] = 4 3407UFF_MAX_COORDINATION[79] = 4 3408UFF_MAX_COORDINATION[80] = 2 3409UFF_MAX_COORDINATION[81] = 4 3410UFF_MAX_COORDINATION[82] = 4 3411UFF_MAX_COORDINATION[83] = 3 3412UFF_MAX_COORDINATION[84] = 4 3413UFF_MAX_COORDINATION[85] = 1 3414UFF_MAX_COORDINATION[86] = 4 3415UFF_MAX_COORDINATION[87] = 1 3416UFF_MAX_COORDINATION[88] = 6 3417UFF_MAX_COORDINATION[57] = 4 3418UFF_MAX_COORDINATION[58] = 6 3419UFF_MAX_COORDINATION[59] = 6 3420UFF_MAX_COORDINATION[60] = 6 3421UFF_MAX_COORDINATION[61] = 6 3422UFF_MAX_COORDINATION[62] = 6 3423UFF_MAX_COORDINATION[63] = 6 3424UFF_MAX_COORDINATION[64] = 6 3425UFF_MAX_COORDINATION[65] = 6 3426UFF_MAX_COORDINATION[66] = 6 3427UFF_MAX_COORDINATION[67] = 6 3428UFF_MAX_COORDINATION[68] = 6 3429UFF_MAX_COORDINATION[69] = 6 3430UFF_MAX_COORDINATION[70] = 6 3431UFF_MAX_COORDINATION[71] = 6 3432UFF_MAX_COORDINATION[89] = 6 3433UFF_MAX_COORDINATION[90] = 6 3434UFF_MAX_COORDINATION[91] = 6 3435UFF_MAX_COORDINATION[92] = 6 3436UFF_MAX_COORDINATION[93] = 6 3437UFF_MAX_COORDINATION[94] = 6 3438UFF_MAX_COORDINATION[95] = 6 3439UFF_MAX_COORDINATION[96] = 6 3440UFF_MAX_COORDINATION[97] = 6 3441UFF_MAX_COORDINATION[98] = 6 3442UFF_MAX_COORDINATION[99] = 6 3443UFF_MAX_COORDINATION[100] = 6 3444UFF_MAX_COORDINATION[101] = 6 3445UFF_MAX_COORDINATION[102] = 6 3446UFF_MAX_COORDINATION[103] = 6 3447 3448# chemical blocks 3449# 0: H 3450# 1: CNOPS+Se 3451# 2: halogens 3452# 3: alkali metals 3453# 4: alkaline earth metals 3454# 5: transition metals 3455# 6: post-transition metals 3456# 7: metalloids 3457# 8: lanthanides 3458# 9: actinides 3459# 10: noble gases 3460CHEMICAL_BLOCKS_NAMES = ['H','CNOPSSe','halogens','alkali','alkaline','transition_metals','post_metals','metalloids','lanthanides','actinides','noble gases'] 3461CHEMICAL_BLOCKS_NAMES = [b.strip().upper() for b in CHEMICAL_BLOCKS_NAMES] 3462 3463CHEMICAL_BLOCKS = -np.ones(len(PERIODIC_TABLE)+1,dtype=int) 3464CHEMICAL_BLOCKS[1] = 0 3465CHEMICAL_BLOCKS[2] = 10 3466CHEMICAL_BLOCKS[3] = 3 3467CHEMICAL_BLOCKS[4] = 4 3468CHEMICAL_BLOCKS[5] = 7 3469CHEMICAL_BLOCKS[6] = 1 3470CHEMICAL_BLOCKS[7] = 1 3471CHEMICAL_BLOCKS[8] = 1 3472CHEMICAL_BLOCKS[9] = 2 3473CHEMICAL_BLOCKS[10] = 10 3474CHEMICAL_BLOCKS[11] = 3 3475CHEMICAL_BLOCKS[12] = 4 3476CHEMICAL_BLOCKS[13] = 6 3477CHEMICAL_BLOCKS[14] = 7 3478CHEMICAL_BLOCKS[15] = 1 3479CHEMICAL_BLOCKS[16] = 1 3480CHEMICAL_BLOCKS[17] = 2 3481CHEMICAL_BLOCKS[18] = 10 3482CHEMICAL_BLOCKS[19] = 3 3483CHEMICAL_BLOCKS[20] = 4 3484CHEMICAL_BLOCKS[21] = 5 3485CHEMICAL_BLOCKS[22] = 5 3486CHEMICAL_BLOCKS[23] = 5 3487CHEMICAL_BLOCKS[24] = 5 3488CHEMICAL_BLOCKS[25] = 5 3489CHEMICAL_BLOCKS[26] = 5 3490CHEMICAL_BLOCKS[27] = 5 3491CHEMICAL_BLOCKS[28] = 5 3492CHEMICAL_BLOCKS[29] = 5 3493CHEMICAL_BLOCKS[30] = 5 3494CHEMICAL_BLOCKS[31] = 6 3495CHEMICAL_BLOCKS[32] = 7 3496CHEMICAL_BLOCKS[33] = 7 3497CHEMICAL_BLOCKS[34] = 1 3498CHEMICAL_BLOCKS[35] = 2 3499CHEMICAL_BLOCKS[36] = 10 3500CHEMICAL_BLOCKS[37] = 3 3501CHEMICAL_BLOCKS[38] = 4 3502CHEMICAL_BLOCKS[39] = 5 3503CHEMICAL_BLOCKS[40] = 5 3504CHEMICAL_BLOCKS[41] = 5 3505CHEMICAL_BLOCKS[42] = 5 3506CHEMICAL_BLOCKS[43] = 5 3507CHEMICAL_BLOCKS[44] = 5 3508CHEMICAL_BLOCKS[45] = 5 3509CHEMICAL_BLOCKS[46] = 5 3510CHEMICAL_BLOCKS[47] = 5 3511CHEMICAL_BLOCKS[48] = 5 3512CHEMICAL_BLOCKS[49] = 6 3513CHEMICAL_BLOCKS[50] = 6 3514CHEMICAL_BLOCKS[51] = 7 3515CHEMICAL_BLOCKS[52] = 7 3516CHEMICAL_BLOCKS[53] = 2 3517CHEMICAL_BLOCKS[54] = 10 3518CHEMICAL_BLOCKS[55] = 3 3519CHEMICAL_BLOCKS[56] = 4 3520CHEMICAL_BLOCKS[57] = 8 3521CHEMICAL_BLOCKS[58] = 8 3522CHEMICAL_BLOCKS[59] = 8 3523CHEMICAL_BLOCKS[60] = 8 3524CHEMICAL_BLOCKS[61] = 8 3525CHEMICAL_BLOCKS[62] = 8 3526CHEMICAL_BLOCKS[63] = 8 3527CHEMICAL_BLOCKS[64] = 8 3528CHEMICAL_BLOCKS[65] = 8 3529CHEMICAL_BLOCKS[66] = 8 3530CHEMICAL_BLOCKS[67] = 8 3531CHEMICAL_BLOCKS[68] = 8 3532CHEMICAL_BLOCKS[69] = 8 3533CHEMICAL_BLOCKS[70] = 8 3534CHEMICAL_BLOCKS[71] = 8 3535CHEMICAL_BLOCKS[72] = 5 3536CHEMICAL_BLOCKS[73] = 5 3537CHEMICAL_BLOCKS[74] = 5 3538CHEMICAL_BLOCKS[75] = 5 3539CHEMICAL_BLOCKS[76] = 5 3540CHEMICAL_BLOCKS[77] = 5 3541CHEMICAL_BLOCKS[78] = 5 3542CHEMICAL_BLOCKS[79] = 5 3543CHEMICAL_BLOCKS[80] = 5 3544CHEMICAL_BLOCKS[81] = 6 3545CHEMICAL_BLOCKS[82] = 6 3546CHEMICAL_BLOCKS[83] = 6 3547CHEMICAL_BLOCKS[84] = 6 3548CHEMICAL_BLOCKS[85] = 2 3549CHEMICAL_BLOCKS[86] = 10 3550CHEMICAL_BLOCKS[87] = 3 3551CHEMICAL_BLOCKS[88] = 4 3552CHEMICAL_BLOCKS[89] = 9 3553CHEMICAL_BLOCKS[90] = 9 3554CHEMICAL_BLOCKS[91] = 9 3555CHEMICAL_BLOCKS[92] = 9 3556CHEMICAL_BLOCKS[93] = 9 3557CHEMICAL_BLOCKS[94] = 9 3558CHEMICAL_BLOCKS[95] = 9 3559CHEMICAL_BLOCKS[96] = 9 3560CHEMICAL_BLOCKS[97] = 9 3561CHEMICAL_BLOCKS[98] = 9 3562CHEMICAL_BLOCKS[99] = 9 3563CHEMICAL_BLOCKS[100] = 9 3564CHEMICAL_BLOCKS[101] = 9 3565CHEMICAL_BLOCKS[102] = 9 3566CHEMICAL_BLOCKS[103] = 9 3567CHEMICAL_BLOCKS[104] = 5 3568CHEMICAL_BLOCKS[105] = 5 3569CHEMICAL_BLOCKS[106] = 5 3570CHEMICAL_BLOCKS[107] = 5 3571CHEMICAL_BLOCKS[108] = 5 3572CHEMICAL_BLOCKS[109] = 5 3573CHEMICAL_BLOCKS[110] = 5 3574CHEMICAL_BLOCKS[111] = 5 3575CHEMICAL_BLOCKS[112] = 5 3576CHEMICAL_BLOCKS[113] = 6 3577CHEMICAL_BLOCKS[114] = 6 3578CHEMICAL_BLOCKS[115] = 6 3579CHEMICAL_BLOCKS[116] = 6 3580CHEMICAL_BLOCKS[117] = 2 3581CHEMICAL_BLOCKS[118] = 10 3582 3583 3584CHEMICAL_PROPERTIES = { 3585 "ATOMIC_NUMBER": [i for i in range(len(PERIODIC_TABLE))], 3586 "ATOMIC_MASSES": ATOMIC_MASSES, 3587 "EL_STRUCT": EL_STRUCT, 3588 "VALENCE_STRUCTURE": VALENCE_STRUCTURE, 3589 "VALENCE_ELECTRONS": VALENCE_ELECTRONS, 3590 "D3_ELECTRONEGATIVITIES": D3_ELECTRONEGATIVITIES, 3591 "D3_HARDNESSES": D3_HARDNESSES, 3592 "D3_KAPPA": D3_KAPPA, 3593 "D3_VDW_RADII": D3_VDW_RADII, 3594 "D3_COV_RADII": D3_COV_RADII, 3595 "VDW_RADII": VDW_RADII, 3596 "C6_FREE": C6_FREE, 3597 "POLARIZABILITIES": POLARIZABILITIES, 3598 "PAULING_ELECTRONEGATIVITY": PAULING_ELECTRONEGATIVITY, 3599 "SJS_COORDINATES": SJS_COORDINATES, 3600 "ATOMIC_IONIZATION_ENERGY": ATOMIC_IONIZATION_ENERGY, 3601 "ATOMIC_ELECTRON_AFFINITY": ATOMIC_ELECTRON_AFFINITY, 3602 "GTO_EXPONENTS": GTO_EXPONENTS, 3603 "MULTIPLICITY": MULTIPLICITIES, 3604 "OXIDATION_STATES": OXIDATION_STATES, 3605}
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 ])
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],
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[1.88972613, 1.88972613, 1.88972613, 1.88972613, 1.88972613]])
UFF_COV_ANGLE =
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[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],
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[ 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,
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0.02431998, -0.0105627 , -0.02692862, 0.07657769, 0.06561608,
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-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,
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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,
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2.77789741, 2.6834111 , 1.88972613]), 'VDW_RADII': array([1. , 3.164697, 2.672999, 5.289595, 4.287516, 3.930227,
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