import itertools as it
import numpy as np
# Taken from periodictable-1.5.0
MASS_DICT = {
"x": 1., # dummy atom
"n": 14.0067,
"h": 1.00794,
"he": 4.002602,
"li": 6.941,
"be": 9.012182,
"b": 10.811,
"c": 12.0107,
"o": 15.9994,
"f": 18.9984032,
"ne": 20.1797,
"na": 22.98977,
"mg": 24.305,
"al": 26.981538,
"si": 28.0855,
"p": 30.973761,
"s": 32.065,
"cl": 35.453,
"ar": 39.948,
"k": 39.0983,
"ca": 40.078,
"sc": 44.95591,
"ti": 47.867,
"v": 50.9415,
"cr": 51.9961,
"mn": 54.938049,
"fe": 55.845,
"co": 58.9332,
"ni": 58.6934,
"cu": 63.546,
"zn": 65.409,
"ga": 69.723,
"ge": 72.64,
"as": 74.9216,
"se": 78.96,
"br": 79.904,
"kr": 83.798,
"rb": 85.4678,
"sr": 87.62,
"y": 88.90585,
"zr": 91.224,
"nb": 92.90638,
"mo": 95.94,
"tc": 98,
"ru": 101.07,
"rh": 102.9055,
"pd": 106.42,
"ag": 107.8682,
"cd": 112.411,
"in": 114.818,
"sn": 118.71,
"sb": 121.76,
"te": 127.6,
"i": 126.90447,
"xe": 131.293,
"cs": 132.90545,
"ba": 137.327,
"la": 138.9055,
"ce": 140.116,
"pr": 140.90765,
"nd": 144.24,
"pm": 145,
"sm": 150.36,
"eu": 151.964,
"gd": 157.25,
"tb": 158.92534,
"dy": 162.5,
"ho": 164.93032,
"er": 167.259,
"tm": 168.93421,
"yb": 173.04,
"lu": 174.967,
"hf": 178.49,
"ta": 180.9479,
"w": 183.84,
"re": 186.207,
"os": 190.23,
"ir": 192.217,
"pt": 195.078,
"au": 196.96655,
"hg": 200.59,
"tl": 204.3833,
"pb": 207.2,
"bi": 208.98038,
"po": 209,
"at": 210,
"rn": 222,
"fr": 223,
"ra": 226,
"ac": 227,
"th": 232.0381,
"pa": 231.03588,
"u": 238.02891,
"np": 237,
"pu": 244,
"am": 243,
"cm": 247,
"bk": 247,
"cf": 251,
"es": 252,
"fm": 257,
"md": 258,
"no": 259,
"lr": 262,
"rf": 261,
"db": 262,
"sg": 266,
"bh": 264,
"hs": 277,
"mt": 268,
"ds": 281,
"rg": 272,
"cn": 285,
"nh": 286,
"fl": 289,
"mc": 289,
"lv": 293,
"ts": 294,
"og": 294,
}
KNOWN_ATOMS = tuple(MASS_DICT.keys())
# Taken from periodictable-1.5.3
ISOTOPE_DICT = {
("ac", 207): 207.01209,
("ac", 208): 208.01149,
("ac", 209): 209.00957,
("ac", 210): 210.00926,
("ac", 211): 211.00765,
("ac", 212): 212.00781,
("ac", 213): 213.00657,
("ac", 214): 214.00689,
("ac", 215): 215.00645,
("ac", 216): 216.008721,
("ac", 217): 217.009333,
("ac", 218): 218.01163,
("ac", 219): 219.0124,
("ac", 220): 220.01475,
("ac", 221): 221.01558,
("ac", 222): 222.017829,
("ac", 223): 223.019126,
("ac", 224): 224.021708,
("ac", 225): 225.023221,
("ac", 226): 226.02609,
("ac", 227): 227.027747,
("ac", 228): 228.0310148,
("ac", 229): 229.03293,
("ac", 230): 230.03603,
("ac", 231): 231.03855,
("ac", 232): 232.04202,
("ac", 233): 233.04455,
("ac", 234): 234.04842,
("ac", 235): 235.0511,
("ac", 236): 236.05518,
("ag", 94): 93.94278,
("ag", 95): 94.93548,
("ag", 96): 95.93068,
("ag", 97): 96.924,
("ag", 98): 97.92176,
("ag", 99): 98.9176,
("ag", 100): 99.91607,
("ag", 101): 100.9128,
("ag", 102): 101.912,
("ag", 103): 102.908972,
("ag", 104): 103.908628,
("ag", 105): 104.906528,
("ag", 106): 105.906666,
("ag", 107): 106.905093,
("ag", 108): 107.905954,
("ag", 109): 108.904756,
("ag", 110): 109.90611,
("ag", 111): 110.905295,
("ag", 112): 111.907004,
("ag", 113): 112.906566,
("ag", 114): 113.908808,
("ag", 115): 114.90876,
("ag", 116): 115.91136,
("ag", 117): 116.91168,
("ag", 118): 117.91458,
("ag", 119): 118.91567,
("ag", 120): 119.91879,
("ag", 121): 120.91985,
("ag", 122): 121.92332,
("ag", 123): 122.9249,
("ag", 124): 123.92853,
("ag", 125): 124.93054,
("ag", 126): 125.9345,
("ag", 127): 126.93688,
("al", 21): 21.02804,
("al", 22): 22.01952,
("al", 23): 23.007265,
("al", 24): 23.999941,
("al", 25): 24.9904286,
("al", 26): 25.98689166,
("al", 27): 26.98153844,
("al", 28): 27.98191018,
("al", 29): 28.9804448,
("al", 30): 29.98296,
("al", 31): 30.983946,
("al", 32): 31.98812,
("al", 33): 32.99087,
("al", 34): 33.99693,
("al", 35): 34.99994,
("al", 36): 36.00635,
("al", 37): 37.01031,
("al", 38): 38.0169,
("al", 39): 39.0219,
("am", 231): 231.04556,
("am", 232): 232.04659,
("am", 233): 233.04647,
("am", 234): 234.04779,
("am", 235): 235.04803,
("am", 236): 236.04957,
("am", 237): 237.04997,
("am", 238): 238.05198,
("am", 239): 239.053018,
("am", 240): 240.055288,
("am", 241): 241.0568229,
("am", 242): 242.059543,
("am", 243): 243.0613727,
("am", 244): 244.0642794,
("am", 245): 245.066445,
("am", 246): 246.069768,
("am", 247): 247.07209,
("am", 248): 248.07575,
("am", 249): 249.07848,
("ar", 30): 30.02156,
("ar", 31): 31.01213,
("ar", 32): 31.99766,
("ar", 33): 32.98993,
("ar", 34): 33.98027,
("ar", 35): 34.9752567,
("ar", 36): 35.96754628,
("ar", 37): 36.9667759,
("ar", 38): 37.9627322,
("ar", 39): 38.964313,
("ar", 40): 39.962383123,
("ar", 41): 40.9645008,
("ar", 42): 41.96305,
("ar", 43): 42.96567,
("ar", 44): 43.965365,
("ar", 45): 44.96809,
("ar", 46): 45.96809,
("ar", 47): 46.97219,
("ar", 48): 47.97507,
("ar", 49): 48.98218,
("ar", 50): 49.98594,
("ar", 51): 50.99324,
("ar", 52): 51.99817,
("ar", 53): 53.00623,
("as", 60): 59.99313,
("as", 61): 60.98062,
("as", 62): 61.9732,
("as", 63): 62.96369,
("as", 64): 63.95757,
("as", 65): 64.94948,
("as", 66): 65.94437,
("as", 67): 66.93919,
("as", 68): 67.93679,
("as", 69): 68.93228,
("as", 70): 69.93093,
("as", 71): 70.927115,
("as", 72): 71.926753,
("as", 73): 72.923825,
("as", 74): 73.9239291,
("as", 75): 74.9215964,
("as", 76): 75.9223939,
("as", 77): 76.9206477,
("as", 78): 77.921829,
("as", 79): 78.920948,
("as", 80): 79.922578,
("as", 81): 80.922133,
("as", 82): 81.9245,
("as", 83): 82.92498,
("as", 84): 83.92906,
("as", 85): 84.93181,
("as", 86): 85.93623,
("as", 87): 86.93958,
("as", 88): 87.94456,
("as", 89): 88.94923,
("at", 193): 193.00019,
("at", 194): 193.99897,
("at", 195): 194.99655,
("at", 196): 195.9957,
("at", 197): 196.99329,
("at", 198): 197.99275,
("at", 199): 198.99063,
("at", 200): 199.99029,
("at", 201): 200.98849,
("at", 202): 201.98845,
("at", 203): 202.98685,
("at", 204): 203.98726,
("at", 205): 204.98604,
("at", 206): 205.9866,
("at", 207): 206.985776,
("at", 208): 207.986583,
("at", 209): 208.986159,
("at", 210): 209.987131,
("at", 211): 210.987481,
("at", 212): 211.990735,
("at", 213): 212.992921,
("at", 214): 213.996356,
("at", 215): 214.998641,
("at", 216): 216.002409,
("at", 217): 217.00471,
("at", 218): 218.008681,
("at", 219): 219.0113,
("at", 220): 220.0153,
("at", 221): 221.01814,
("at", 222): 222.02233,
("at", 223): 223.02534,
("au", 171): 170.99177,
("au", 172): 171.99011,
("au", 173): 172.9864,
("au", 174): 173.98492,
("au", 175): 174.98155,
("au", 176): 175.98027,
("au", 177): 176.97722,
("au", 178): 177.97598,
("au", 179): 178.97341,
("au", 180): 179.9724,
("au", 181): 180.96995,
("au", 182): 181.96962,
("au", 183): 182.96762,
("au", 184): 183.96747,
("au", 185): 184.96581,
("au", 186): 185.966,
("au", 187): 186.96456,
("au", 188): 187.96509,
("au", 189): 188.96389,
("au", 190): 189.964699,
("au", 191): 190.96365,
("au", 192): 191.96481,
("au", 193): 192.964132,
("au", 194): 193.965339,
("au", 195): 194.965018,
("au", 196): 195.966551,
("au", 197): 196.966552,
("au", 198): 197.968225,
("au", 199): 198.968748,
("au", 200): 199.97072,
("au", 201): 200.971641,
("au", 202): 201.97379,
("au", 203): 202.975137,
("au", 204): 203.97771,
("au", 205): 204.97961,
("b", 7): 7.02992,
("b", 8): 8.0246067,
("b", 9): 9.0133288,
("b", 10): 10.012937,
("b", 11): 11.0093055,
("b", 12): 12.0143521,
("b", 13): 13.0177803,
("b", 14): 14.025404,
("b", 15): 15.031097,
("b", 16): 16.03981,
("b", 17): 17.04693,
("b", 18): 18.05617,
("b", 19): 19.06373,
("ba", 114): 113.95094,
("ba", 115): 114.94771,
("ba", 116): 115.94168,
("ba", 117): 116.93886,
("ba", 118): 117.93344,
("ba", 119): 118.93105,
("ba", 120): 119.92605,
("ba", 121): 120.92449,
("ba", 122): 121.92026,
("ba", 123): 122.91885,
("ba", 124): 123.915088,
("ba", 125): 124.91462,
("ba", 126): 125.911244,
("ba", 127): 126.91112,
("ba", 128): 127.908309,
("ba", 129): 128.908674,
("ba", 130): 129.90631,
("ba", 131): 130.906931,
("ba", 132): 131.905056,
("ba", 133): 132.906002,
("ba", 134): 133.904503,
("ba", 135): 134.905683,
("ba", 136): 135.90457,
("ba", 137): 136.905821,
("ba", 138): 137.905241,
("ba", 139): 138.908835,
("ba", 140): 139.910599,
("ba", 141): 140.914406,
("ba", 142): 141.916448,
("ba", 143): 142.920617,
("ba", 144): 143.92294,
("ba", 145): 144.92692,
("ba", 146): 145.93011,
("ba", 147): 146.93399,
("ba", 148): 147.93768,
("ba", 149): 148.94246,
("ba", 150): 149.94562,
("ba", 151): 150.9507,
("ba", 152): 151.95416,
("ba", 153): 152.95961,
("be", 5): 5.04079,
("be", 6): 6.019726,
("be", 7): 7.0169292,
("be", 8): 8.00530509,
("be", 9): 9.0121821,
("be", 10): 10.0135337,
("be", 11): 11.021658,
("be", 12): 12.026921,
("be", 13): 13.03613,
("be", 14): 14.04282,
("bh", 260): 260.1218,
("bh", 261): 261.1218,
("bh", 262): 262.12301,
("bh", 263): 263.12315,
("bh", 264): 264.12473,
("bh", 265): 265.1252,
("bh", 266): 266.12701,
("bh", 267): 267.12774,
("bi", 185): 184.99771,
("bi", 186): 185.99648,
("bi", 187): 186.99346,
("bi", 188): 187.99217,
("bi", 189): 188.98951,
("bi", 190): 189.98852,
("bi", 191): 190.98605,
("bi", 192): 191.98537,
("bi", 193): 192.98306,
("bi", 194): 193.98275,
("bi", 195): 194.98075,
("bi", 196): 195.98061,
("bi", 197): 196.97893,
("bi", 198): 197.97902,
("bi", 199): 198.97758,
("bi", 200): 199.97814,
("bi", 201): 200.97697,
("bi", 202): 201.97767,
("bi", 203): 202.976868,
("bi", 204): 203.977805,
("bi", 205): 204.977375,
("bi", 206): 205.978483,
("bi", 207): 206.978455,
("bi", 208): 207.979727,
("bi", 209): 208.980383,
("bi", 210): 209.984105,
("bi", 211): 210.987258,
("bi", 212): 211.991272,
("bi", 213): 212.994375,
("bi", 214): 213.998699,
("bi", 215): 215.00183,
("bi", 216): 216.0062,
("bk", 235): 235.05658,
("bk", 236): 236.05733,
("bk", 237): 237.05713,
("bk", 238): 238.05827,
("bk", 239): 239.05836,
("bk", 240): 240.05975,
("bk", 241): 241.06022,
("bk", 242): 242.06205,
("bk", 243): 243.063002,
("bk", 244): 244.065168,
("bk", 245): 245.0663554,
("bk", 246): 246.06867,
("bk", 247): 247.070299,
("bk", 248): 248.07308,
("bk", 249): 249.07498,
("bk", 250): 250.078311,
("bk", 251): 251.080753,
("bk", 252): 252.0843,
("bk", 253): 253.08688,
("bk", 254): 254.0906,
("br", 67): 66.96479,
("br", 68): 67.95825,
("br", 69): 68.95018,
("br", 70): 69.94462,
("br", 71): 70.93925,
("br", 72): 71.9365,
("br", 73): 72.93179,
("br", 74): 73.929891,
("br", 75): 74.925776,
("br", 76): 75.924542,
("br", 77): 76.92138,
("br", 78): 77.921146,
("br", 79): 78.9183376,
("br", 80): 79.91853,
("br", 81): 80.916291,
("br", 82): 81.916805,
("br", 83): 82.91518,
("br", 84): 83.916504,
("br", 85): 84.915608,
("br", 86): 85.918797,
("br", 87): 86.920711,
("br", 88): 87.92407,
("br", 89): 88.92639,
("br", 90): 89.93063,
("br", 91): 90.93397,
("br", 92): 91.93926,
("br", 93): 92.9431,
("br", 94): 93.94868,
("c", 8): 8.037675,
("c", 9): 9.0310401,
("c", 10): 10.0168531,
("c", 11): 11.0114338,
("c", 12): 12.0,
("c", 13): 13.0033548378,
("c", 14): 14.003241988,
("c", 15): 15.0105993,
("c", 16): 16.014701,
("c", 17): 17.022584,
("c", 18): 18.02676,
("c", 19): 19.03525,
("c", 20): 20.04032,
("c", 21): 21.04934,
("c", 22): 22.05645,
("ca", 34): 34.01412,
("ca", 35): 35.00477,
("ca", 36): 35.99309,
("ca", 37): 36.985872,
("ca", 38): 37.976319,
("ca", 39): 38.9707177,
("ca", 40): 39.9625912,
("ca", 41): 40.9622783,
("ca", 42): 41.9586183,
("ca", 43): 42.9587668,
("ca", 44): 43.9554811,
("ca", 45): 44.9561859,
("ca", 46): 45.9536928,
("ca", 47): 46.9545465,
("ca", 48): 47.952534,
("ca", 49): 48.955673,
("ca", 50): 49.957518,
("ca", 51): 50.96147,
("ca", 52): 51.9651,
("ca", 53): 52.97005,
("ca", 54): 53.97468,
("ca", 55): 54.98055,
("ca", 56): 55.98579,
("ca", 57): 56.99236,
("cd", 96): 95.93977,
("cd", 97): 96.93494,
("cd", 98): 97.92758,
("cd", 99): 98.92501,
("cd", 100): 99.92023,
("cd", 101): 100.91868,
("cd", 102): 101.91478,
("cd", 103): 102.913419,
("cd", 104): 103.909848,
("cd", 105): 104.909468,
("cd", 106): 105.906458,
("cd", 107): 106.906614,
("cd", 108): 107.904183,
("cd", 109): 108.904986,
("cd", 110): 109.903006,
("cd", 111): 110.904182,
("cd", 112): 111.9027572,
("cd", 113): 112.9044009,
("cd", 114): 113.9033581,
("cd", 115): 114.905431,
("cd", 116): 115.904755,
("cd", 117): 116.907218,
("cd", 118): 117.906914,
("cd", 119): 118.90992,
("cd", 120): 119.909851,
("cd", 121): 120.91298,
("cd", 122): 121.9135,
("cd", 123): 122.917,
("cd", 124): 123.91765,
("cd", 125): 124.92125,
("cd", 126): 125.92235,
("cd", 127): 126.92643,
("cd", 128): 127.92776,
("cd", 129): 128.93226,
("cd", 130): 129.93398,
("ce", 119): 118.95276,
("ce", 120): 119.94664,
("ce", 121): 120.94367,
("ce", 122): 121.93801,
("ce", 123): 122.93551,
("ce", 124): 123.93052,
("ce", 125): 124.92854,
("ce", 126): 125.9241,
("ce", 127): 126.92275,
("ce", 128): 127.91887,
("ce", 129): 128.91809,
("ce", 130): 129.91469,
("ce", 131): 130.91442,
("ce", 132): 131.91149,
("ce", 133): 132.91155,
("ce", 134): 133.90903,
("ce", 135): 134.909146,
("ce", 136): 135.90714,
("ce", 137): 136.90778,
("ce", 138): 137.905986,
("ce", 139): 138.906647,
("ce", 140): 139.905434,
("ce", 141): 140.908271,
("ce", 142): 141.90924,
("ce", 143): 142.912381,
("ce", 144): 143.913643,
("ce", 145): 144.91723,
("ce", 146): 145.91869,
("ce", 147): 146.92251,
("ce", 148): 147.92439,
("ce", 149): 148.92829,
("ce", 150): 149.93023,
("ce", 151): 150.93404,
("ce", 152): 151.93638,
("ce", 153): 152.94058,
("ce", 154): 153.94332,
("ce", 155): 154.94804,
("ce", 156): 155.95126,
("ce", 157): 156.95634,
("cf", 237): 237.06207,
("cf", 238): 238.06141,
("cf", 239): 239.06258,
("cf", 240): 240.0623,
("cf", 241): 241.06372,
("cf", 242): 242.06369,
("cf", 243): 243.06542,
("cf", 244): 244.06599,
("cf", 245): 245.06804,
("cf", 246): 246.0687988,
("cf", 247): 247.070992,
("cf", 248): 248.072178,
("cf", 249): 249.074847,
("cf", 250): 250.0764,
("cf", 251): 251.07958,
("cf", 252): 252.08162,
("cf", 253): 253.085127,
("cf", 254): 254.087316,
("cf", 255): 255.09104,
("cf", 256): 256.09344,
("cl", 28): 28.02851,
("cl", 29): 29.01411,
("cl", 30): 30.00477,
("cl", 31): 30.99242,
("cl", 32): 31.985689,
("cl", 33): 32.9774518,
("cl", 34): 33.97376197,
("cl", 35): 34.96885271,
("cl", 36): 35.96830695,
("cl", 37): 36.9659026,
("cl", 38): 37.96801055,
("cl", 39): 38.9680077,
("cl", 40): 39.97042,
("cl", 41): 40.97065,
("cl", 42): 41.97317,
("cl", 43): 42.9742,
("cl", 44): 43.97854,
("cl", 45): 44.9797,
("cl", 46): 45.98412,
("cl", 47): 46.98795,
("cl", 48): 47.99485,
("cl", 49): 48.99989,
("cl", 50): 50.00773,
("cl", 51): 51.01353,
("cm", 233): 233.0508,
("cm", 234): 234.05024,
("cm", 235): 235.05159,
("cm", 236): 236.05141,
("cm", 237): 237.05289,
("cm", 238): 238.05302,
("cm", 239): 239.05495,
("cm", 240): 240.055519,
("cm", 241): 241.0576467,
("cm", 242): 242.0588293,
("cm", 243): 243.0613822,
("cm", 244): 244.0627463,
("cm", 245): 245.0654856,
("cm", 246): 246.0672176,
("cm", 247): 247.070347,
("cm", 248): 248.072342,
("cm", 249): 249.075947,
("cm", 250): 250.078351,
("cm", 251): 251.082278,
("cm", 252): 252.08487,
("cn", 285): None,
("co", 48): 48.00176,
("co", 49): 48.98972,
("co", 50): 49.98154,
("co", 51): 50.97072,
("co", 52): 51.96359,
("co", 53): 52.954225,
("co", 54): 53.9484641,
("co", 55): 54.9420031,
("co", 56): 55.9398439,
("co", 57): 56.9362962,
("co", 58): 57.9357576,
("co", 59): 58.9332002,
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("tc", 101): 100.907314,
("tc", 102): 101.909213,
("tc", 103): 102.909179,
("tc", 104): 103.91144,
("tc", 105): 104.91166,
("tc", 106): 105.914355,
("tc", 107): 106.91508,
("tc", 108): 107.91848,
("tc", 109): 108.91963,
("tc", 110): 109.92339,
("tc", 111): 110.92505,
("tc", 112): 111.92924,
("tc", 113): 112.93133,
("tc", 114): 113.93588,
("tc", 115): 114.93828,
("te", 106): 105.9377,
("te", 107): 106.93504,
("te", 108): 107.92949,
("te", 109): 108.92746,
("te", 110): 109.92241,
("te", 111): 110.92112,
("te", 112): 111.91706,
("te", 113): 112.91593,
("te", 114): 113.91206,
("te", 115): 114.91158,
("te", 116): 115.90842,
("te", 117): 116.908634,
("te", 118): 117.905825,
("te", 119): 118.906408,
("te", 120): 119.90402,
("te", 121): 120.90493,
("te", 122): 121.9030471,
("te", 123): 122.904273,
("te", 124): 123.9028195,
("te", 125): 124.9044247,
("te", 126): 125.9033055,
("te", 127): 126.905217,
("te", 128): 127.9044614,
("te", 129): 128.906596,
("te", 130): 129.9062228,
("te", 131): 130.9085219,
("te", 132): 131.908524,
("te", 133): 132.91094,
("te", 134): 133.91154,
("te", 135): 134.91645,
("te", 136): 135.9201,
("te", 137): 136.92532,
("te", 138): 137.92922,
("te", 139): 138.93473,
("te", 140): 139.9387,
("te", 141): 140.94439,
("te", 142): 141.9485,
("th", 210): 210.01503,
("th", 211): 211.01486,
("th", 212): 212.01292,
("th", 213): 213.01296,
("th", 214): 214.01145,
("th", 215): 215.01173,
("th", 216): 216.011051,
("th", 217): 217.01307,
("th", 218): 218.013268,
("th", 219): 219.01552,
("th", 220): 220.015733,
("th", 221): 221.018171,
("th", 222): 222.018454,
("th", 223): 223.020795,
("th", 224): 224.021459,
("th", 225): 225.023941,
("th", 226): 226.024891,
("th", 227): 227.027699,
("th", 228): 228.0287313,
("th", 229): 229.031755,
("th", 230): 230.0331266,
("th", 231): 231.0362971,
("th", 232): 232.0380504,
("th", 233): 233.0415769,
("th", 234): 234.043595,
("th", 235): 235.0475,
("th", 236): 236.04971,
("th", 237): 237.05389,
("th", 238): 238.05624,
("ti", 38): 38.00977,
("ti", 39): 39.00132,
("ti", 40): 39.9905,
("ti", 41): 40.98313,
("ti", 42): 41.973032,
("ti", 43): 42.968523,
("ti", 44): 43.9596902,
("ti", 45): 44.9581243,
("ti", 46): 45.9526295,
("ti", 47): 46.9517638,
("ti", 48): 47.9479471,
("ti", 49): 48.9478708,
("ti", 50): 49.9447921,
("ti", 51): 50.946616,
("ti", 52): 51.946898,
("ti", 53): 52.94973,
("ti", 54): 53.95087,
("ti", 55): 54.95512,
("ti", 56): 55.95799,
("ti", 57): 56.9629,
("ti", 58): 57.96611,
("ti", 59): 58.97196,
("ti", 60): 59.97564,
("ti", 61): 60.98202,
("tl", 177): 176.99688,
("tl", 178): 177.99523,
("tl", 179): 178.99147,
("tl", 180): 179.99019,
("tl", 181): 180.9869,
("tl", 182): 181.98561,
("tl", 183): 182.9827,
("tl", 184): 183.98176,
("tl", 185): 184.9791,
("tl", 186): 185.97855,
("tl", 187): 186.97617,
("tl", 188): 187.97592,
("tl", 189): 188.97369,
("tl", 190): 189.97379,
("tl", 191): 190.97189,
("tl", 192): 191.97214,
("tl", 193): 192.97055,
("tl", 194): 193.97105,
("tl", 195): 194.96965,
("tl", 196): 195.97052,
("tl", 197): 196.96954,
("tl", 198): 197.97047,
("tl", 199): 198.96981,
("tl", 200): 199.970945,
("tl", 201): 200.970804,
("tl", 202): 201.972091,
("tl", 203): 202.972329,
("tl", 204): 203.973849,
("tl", 205): 204.974412,
("tl", 206): 205.976095,
("tl", 207): 206.977408,
("tl", 208): 207.982005,
("tl", 209): 208.985349,
("tl", 210): 209.990066,
("tm", 146): 145.9665,
("tm", 147): 146.96108,
("tm", 148): 147.95755,
("tm", 149): 148.95265,
("tm", 150): 149.94967,
("tm", 151): 150.94543,
("tm", 152): 151.9443,
("tm", 153): 152.942028,
("tm", 154): 153.94142,
("tm", 155): 154.939192,
("tm", 156): 155.93901,
("tm", 157): 156.93676,
("tm", 158): 157.937,
("tm", 159): 158.93481,
("tm", 160): 159.93509,
("tm", 161): 160.9334,
("tm", 162): 161.93397,
("tm", 163): 162.932648,
("tm", 164): 163.933451,
("tm", 165): 164.932432,
("tm", 166): 165.933553,
("tm", 167): 166.932849,
("tm", 168): 167.93417,
("tm", 169): 168.934211,
("tm", 170): 169.935798,
("tm", 171): 170.936426,
("tm", 172): 171.938396,
("tm", 173): 172.9396,
("tm", 174): 173.94216,
("tm", 175): 174.94383,
("tm", 176): 175.94699,
("tm", 177): 176.94904,
("tm", 178): 177.95264,
("tm", 179): 178.95534,
("ts", 294): None,
("u", 218): 218.02349,
("u", 219): 219.02492,
("u", 220): 220.02471,
("u", 221): 221.02635,
("u", 222): 222.02607,
("u", 223): 223.02772,
("u", 224): 224.02759,
("u", 225): 225.02938,
("u", 226): 226.02934,
("u", 227): 227.03114,
("u", 228): 228.031366,
("u", 229): 229.033496,
("u", 230): 230.033927,
("u", 231): 231.036289,
("u", 232): 232.0371463,
("u", 233): 233.039628,
("u", 234): 234.0409456,
("u", 235): 235.0439231,
("u", 236): 236.0455619,
("u", 237): 237.048724,
("u", 238): 238.0507826,
("u", 239): 239.0542878,
("u", 240): 240.056586,
("u", 241): 241.06033,
("u", 242): 242.06293,
("v", 40): 40.01109,
("v", 41): 40.99974,
("v", 42): 41.99123,
("v", 43): 42.98065,
("v", 44): 43.9744,
("v", 45): 44.965782,
("v", 46): 45.9601995,
("v", 47): 46.9549069,
("v", 48): 47.9522545,
("v", 49): 48.9485169,
("v", 50): 49.9471628,
("v", 51): 50.9439637,
("v", 52): 51.9447797,
("v", 53): 52.944343,
("v", 54): 53.946444,
("v", 55): 54.94724,
("v", 56): 55.95036,
("v", 57): 56.95236,
("v", 58): 57.95665,
("v", 59): 58.9593,
("v", 60): 59.9645,
("v", 61): 60.96741,
("v", 62): 61.97314,
("v", 63): 62.97675,
("w", 158): 157.97394,
("w", 159): 158.97228,
("w", 160): 159.96837,
("w", 161): 160.96709,
("w", 162): 161.96334,
("w", 163): 162.96253,
("w", 164): 163.95898,
("w", 165): 164.95834,
("w", 166): 165.95502,
("w", 167): 166.95467,
("w", 168): 167.95186,
("w", 169): 168.95176,
("w", 170): 169.94929,
("w", 171): 170.94946,
("w", 172): 171.94742,
("w", 173): 172.94783,
("w", 174): 173.94616,
("w", 175): 174.94677,
("w", 176): 175.94559,
("w", 177): 176.94662,
("w", 178): 177.94585,
("w", 179): 178.947072,
("w", 180): 179.946706,
("w", 181): 180.948198,
("w", 182): 181.948206,
("w", 183): 182.9502245,
("w", 184): 183.9509326,
("w", 185): 184.9534206,
("w", 186): 185.954362,
("w", 187): 186.957158,
("w", 188): 187.958487,
("w", 189): 188.96191,
("w", 190): 189.96318,
("xe", 110): 109.94448,
("xe", 111): 110.94163,
("xe", 112): 111.93567,
("xe", 113): 112.93338,
("xe", 114): 113.92815,
("xe", 115): 114.92654,
("xe", 116): 115.92174,
("xe", 117): 116.92056,
("xe", 118): 117.91657,
("xe", 119): 118.91555,
("xe", 120): 119.91215,
("xe", 121): 120.911386,
("xe", 122): 121.90855,
("xe", 123): 122.908471,
("xe", 124): 123.9058958,
("xe", 125): 124.9063982,
("xe", 126): 125.904269,
("xe", 127): 126.90518,
("xe", 128): 127.9035304,
("xe", 129): 128.9047795,
("xe", 130): 129.9035079,
("xe", 131): 130.9050819,
("xe", 132): 131.9041545,
("xe", 133): 132.905906,
("xe", 134): 133.9053945,
("xe", 135): 134.907207,
("xe", 136): 135.90722,
("xe", 137): 136.911563,
("xe", 138): 137.91399,
("xe", 139): 138.918787,
("xe", 140): 139.92164,
("xe", 141): 140.92665,
("xe", 142): 141.9297,
("xe", 143): 142.93489,
("xe", 144): 143.93823,
("xe", 145): 144.94367,
("xe", 146): 145.9473,
("xe", 147): 146.95301,
("y", 77): 76.94962,
("y", 78): 77.9435,
("y", 79): 78.93735,
("y", 80): 79.93434,
("y", 81): 80.92913,
("y", 82): 81.92679,
("y", 83): 82.92235,
("y", 84): 83.92039,
("y", 85): 84.916427,
("y", 86): 85.914888,
("y", 87): 86.9108778,
("y", 88): 87.9095034,
("y", 89): 88.9058479,
("y", 90): 89.9071514,
("y", 91): 90.907303,
("y", 92): 91.908947,
("y", 93): 92.909582,
("y", 94): 93.911594,
("y", 95): 94.912824,
("y", 96): 95.915898,
("y", 97): 96.918131,
("y", 98): 97.92222,
("y", 99): 98.924635,
("y", 100): 99.92776,
("y", 101): 100.93031,
("y", 102): 101.93356,
("y", 103): 102.93694,
("y", 104): 103.94145,
("y", 105): 104.94509,
("y", 106): 105.95022,
("yb", 148): 147.96676,
("yb", 149): 148.96348,
("yb", 150): 149.95799,
("yb", 151): 150.95525,
("yb", 152): 151.95017,
("yb", 153): 152.94921,
("yb", 154): 153.94624,
("yb", 155): 154.94579,
("yb", 156): 155.94285,
("yb", 157): 156.94266,
("yb", 158): 157.939858,
("yb", 159): 158.94015,
("yb", 160): 159.93756,
("yb", 161): 160.93785,
("yb", 162): 161.93575,
("yb", 163): 162.93627,
("yb", 164): 163.93452,
("yb", 165): 164.935398,
("yb", 166): 165.93388,
("yb", 167): 166.934947,
("yb", 168): 167.933894,
("yb", 169): 168.935187,
("yb", 170): 169.934759,
("yb", 171): 170.936322,
("yb", 172): 171.9363777,
("yb", 173): 172.9382068,
("yb", 174): 173.9388581,
("yb", 175): 174.9412725,
("yb", 176): 175.942568,
("yb", 177): 176.945257,
("yb", 178): 177.946643,
("yb", 179): 178.95017,
("yb", 180): 179.95233,
("yb", 181): 180.95615,
("zn", 54): 53.99295,
("zn", 55): 54.98398,
("zn", 56): 55.97238,
("zn", 57): 56.96491,
("zn", 58): 57.9546,
("zn", 59): 58.94927,
("zn", 60): 59.941832,
("zn", 61): 60.939514,
("zn", 62): 61.934334,
("zn", 63): 62.9332156,
("zn", 64): 63.9291466,
("zn", 65): 64.9292451,
("zn", 66): 65.9260368,
("zn", 67): 66.9271309,
("zn", 68): 67.9248476,
("zn", 69): 68.9265535,
("zn", 70): 69.925325,
("zn", 71): 70.927727,
("zn", 72): 71.926861,
("zn", 73): 72.92978,
("zn", 74): 73.92946,
("zn", 75): 74.93294,
("zn", 76): 75.93339,
("zn", 77): 76.93709,
("zn", 78): 77.93857,
("zn", 79): 78.94268,
("zn", 80): 79.94441,
("zn", 81): 80.95048,
("zn", 82): 81.95484,
("zr", 79): 78.94916,
("zr", 80): 79.94055,
("zr", 81): 80.93682,
("zr", 82): 81.93109,
("zr", 83): 82.92865,
("zr", 84): 83.92325,
("zr", 85): 84.92147,
("zr", 86): 85.91647,
("zr", 87): 86.914817,
("zr", 88): 87.910226,
("zr", 89): 88.908889,
("zr", 90): 89.9047037,
("zr", 91): 90.905645,
("zr", 92): 91.9050401,
("zr", 93): 92.9064756,
("zr", 94): 93.9063158,
("zr", 95): 94.9080427,
("zr", 96): 95.908276,
("zr", 97): 96.910951,
("zr", 98): 97.912746,
("zr", 99): 98.916511,
("zr", 100): 99.91776,
("zr", 101): 100.92114,
("zr", 102): 101.92298,
("zr", 103): 102.9266,
("zr", 104): 103.92878,
("zr", 105): 104.93305,
("zr", 106): 105.93591,
("zr", 107): 106.94086,
("zr", 108): 107.94428,
}
# See 10.1039/b801115j
# {el.symbol: el.covalent_radius for el in periodictable.elements
# if el.covalent_radius}
# COVALENT_RADII_ANG = {
# 'x': 0.529,
# 'n': 0.71, 'h': 0.4, 'he': 0.28, 'li': 1.28, 'be': 0.96, 'b': 0.84,
# 'c': 0.76, 'o': 0.66, 'f': 0.57, 'ne': 0.58, 'na': 1.66, 'mg': 1.41,
# 'al': 1.21, 'si': 1.11, 'p': 1.07, 's': 1.05, 'cl': 1.02, 'ar': 1.06,
# 'k': 2.03, 'ca': 1.76, 'sc': 1.7, 'ti': 1.6, 'v': 1.53, 'cr': 1.39,
# 'mn': 1.39, 'fe': 1.32, 'co': 1.26, 'ni': 1.24, 'cu': 1.32, 'zn': 1.22,
# 'ga': 1.22, 'ge': 1.2, 'as': 1.19, 'se': 1.2, 'br': 1.2, 'kr': 1.16,
# 'rb': 2.2, 'sr': 1.95, 'y': 1.9, 'zr': 1.75, 'nb': 1.64, 'mo': 1.54,
# 'tc': 1.47, 'ru': 1.46, 'rh': 1.42, 'pd': 1.39, 'ag': 1.45, 'cd': 1.44,
# 'in': 1.42, 'sn': 1.39, 'sb': 1.39, 'te': 1.38, 'i': 1.39, 'xe': 1.4,
# 'cs': 2.44, 'ba': 2.15, 'la': 2.07, 'ce': 2.04, 'pr': 2.03, 'nd': 2.01,
# 'pm': 1.99, 'sm': 1.98, 'eu': 1.98, 'gd': 1.96, 'tb': 1.94, 'dy': 1.92,
# 'ho': 1.92, 'er': 1.89, 'tm': 1.9, 'yb': 1.87, 'lu': 1.87, 'hf': 1.75,
# 'ta': 1.7, 'w': 1.62, 're': 1.51, 'os': 1.44, 'ir': 1.41, 'pt': 1.36,
# 'au': 1.36, 'hg': 1.32, 'tl': 1.45, 'pb': 1.46, 'bi': 1.48, 'po': 1.4,
# 'at': 1.5, 'rn': 1.5, 'fr': 2.6, 'ra': 2.21, 'ac': 2.15, 'th': 2.06,
# 'pa': 2.0, 'u': 1.96, 'np': 1.9, 'pu': 1.87, 'am': 1.8, 'cm': 1.69
# }
# In Bohr
COVALENT_RADII = {
"x": 0.0,
# Hydrogen uses a hardcoded value of 0.4 Angstrom instead of 0.31 Angstrom
# (0.5858 au).
"n": 1.3417,
"h": 0.7561,
"he": 0.5291,
"li": 2.4188,
"be": 1.8141,
"b": 1.5874,
"c": 1.4362,
"o": 1.2472,
"f": 1.0771,
"ne": 1.096,
"na": 3.1369,
"mg": 2.6645,
"al": 2.2866,
"si": 2.0976,
"p": 2.022,
"s": 1.9842,
"cl": 1.9275,
"ar": 2.0031,
"k": 3.8361,
"ca": 3.3259,
"sc": 3.2125,
"ti": 3.0236,
"v": 2.8913,
"cr": 2.6267,
"mn": 2.6267,
"fe": 2.4944,
"co": 2.3811,
"ni": 2.3433,
"cu": 2.4944,
"zn": 2.3055,
"ga": 2.3055,
"ge": 2.2677,
"as": 2.2488,
"se": 2.2677,
"br": 2.2677,
"kr": 2.1921,
"rb": 4.1574,
"sr": 3.685,
"y": 3.5905,
"zr": 3.307,
"nb": 3.0992,
"mo": 2.9102,
"tc": 2.7779,
"ru": 2.759,
"rh": 2.6834,
# 'nb': 3.0992, 'mo': 2.9102, 'tc': 2.7779, 'ru': 2.700, 'rh': 2.6834,
"pd": 2.6267,
"ag": 2.7401,
"cd": 2.7212,
"in": 2.6834,
"sn": 2.6267,
"sb": 2.6267,
"te": 2.6078,
"i": 2.6267,
"xe": 2.6456,
"cs": 4.6109,
"ba": 4.0629,
"la": 3.9117,
"ce": 3.855,
"pr": 3.8361,
"nd": 3.7983,
"pm": 3.7606,
"sm": 3.7417,
"eu": 3.7417,
"gd": 3.7039,
"tb": 3.6661,
"dy": 3.6283,
"ho": 3.6283,
"er": 3.5716,
"tm": 3.5905,
"yb": 3.5338,
"lu": 3.5338,
"hf": 3.307,
"ta": 3.2125,
"w": 3.0614,
"re": 2.8535,
"os": 2.7212,
"ir": 2.6645,
"pt": 2.57,
"au": 2.57,
"hg": 2.4944,
"tl": 2.7401,
"pb": 2.759,
"bi": 2.7968,
"po": 2.6456,
"at": 2.8346,
"rn": 2.8346,
"fr": 4.9133,
"ra": 4.1763,
"ac": 4.0629,
"th": 3.8928,
"pa": 3.7795,
"u": 3.7039,
"np": 3.5905,
"pu": 3.5338,
"am": 3.4015,
"cm": 3.1936,
}
# Taken from mendeleev 0.41
# CRC Handbook of Chem. and Phys 95th ed.
# for e in element(["H", "N", "O", "F", "P", "S", "Cl"]):
# print(e.symbol, e.vdw_radius)
# pm -> Bohr
# {key: f"{value/100*ANG2BOHR:.4f}" for key, value in VDW_RADII.items()}
# VDW_RADII = { # In pm
# "h": 110.0000,
# "n": 155.0,
# "o": 152.0,
# "f": 147.0,
# "p": 180.0,
# "s": 180.0,
# "cl": 175.0,
# }
# In Bohr, for hydrogen bonds
# mendeleev 0.9.0
VDW_RADII = {
"n": 2.9291,
"h": 2.0787,
"he": 2.6456,
"li": 3.4393,
"be": 2.8913,
"b": 3.6283,
"c": 3.2125,
"o": 2.8724,
"f": 2.7779,
"ne": 2.9102,
"na": 4.2897,
"mg": 3.2692,
"al": 3.4771,
"si": 3.9684,
"p": 3.4015,
"s": 3.4015,
"cl": 3.3070,
"ar": 3.5527,
"k": 5.1967,
"ca": 4.3653,
"sc": 4.0629,
"ti": 3.9873,
"v": 3.9117,
"cr": 3.8928,
"mn": 3.8739,
"fe": 3.8550,
"co": 3.7795,
"ni": 3.7228,
"cu": 3.7039,
"zn": 3.7983,
"ga": 3.5338,
"ge": 3.9873,
"as": 3.4960,
"se": 3.5905,
"br": 3.4960,
"kr": 3.8172,
"rb": 5.7259,
"sr": 4.7054,
"y": 4.3842,
"zr": 4.2141,
"nb": 4.1196,
"mo": 4.1007,
"tc": 4.0818,
"ru": 4.0251,
"rh": 3.9684,
"pd": 3.9684,
"ag": 3.9873,
"cd": 4.1196,
"in": 3.6472,
"sn": 4.1007,
"sb": 3.8928,
"te": 3.8928,
"i": 3.7417,
"xe": 4.0818,
"cs": 6.4818,
"ba": 5.0645,
"la": 4.5920,
"ce": 4.5731,
"pr": 4.5353,
"nd": 4.5164,
"pm": 4.4975,
"sm": 4.4598,
"eu": 4.4409,
"gd": 4.4220,
"tb": 4.4031,
"dy": 4.3653,
"ho": 4.3464,
"er": 4.3275,
"tm": 4.2897,
"yb": 4.2708,
"lu": 4.2330,
"hf": 4.2141,
"ta": 4.1952,
"w": 4.1196,
"re": 4.0818,
"os": 4.0818,
"ir": 4.0251,
"pt": 4.0251,
"au": 4.0440,
"hg": 4.2141,
"tl": 3.7039,
"pb": 3.8172,
"bi": 3.9117,
"po": 3.7228,
"at": 3.8172,
"rn": 4.1574,
"fr": 6.5762,
"ra": 5.3479,
"ac": 4.6676,
"th": 4.6298,
"pa": 4.5920,
"u": 4.5542,
"np": 4.5164,
"pu": 4.5920,
"am": 4.6109,
"cm": 4.6298,
"bk": 4.6109,
"cf": 4.6298,
"es": 4.6298,
"fm": 4.6298,
"md": 4.6487,
"no": 4.6487,
"lr": 4.6487,
}
_cr_h = COVALENT_RADII["h"]
HBOND_ATOMS = ("n", "o", "f", "p", "s", "cl")
HBOND_CR_SUMS = {x: _cr_h + COVALENT_RADII[x] for x in HBOND_ATOMS}
_vdw_h = VDW_RADII["h"]
HBOND_VDW_SUMS = {x: _vdw_h + VDW_RADII[x] for x in HBOND_ATOMS}
HBOND_FACTORS = {x: 0.9 * HBOND_VDW_SUMS[x] / HBOND_CR_SUMS[x] for x in HBOND_ATOMS}
ATOMIC_NUMBERS = {
"n": 7,
"h": 1,
"he": 2,
"li": 3,
"be": 4,
"b": 5,
"c": 6,
"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,
}
VALID_ATOMS = set(ATOMIC_NUMBERS.keys())
INV_ATOMIC_NUMBERS = {num: elem for elem, num in ATOMIC_NUMBERS.items()}
[docs]
def nuc_charges_for_atoms(atoms):
return np.array([ATOMIC_NUMBERS[atom.lower()] for atom in atoms])
[docs]
def get_tm_indices(atoms):
trans_metal_nums = list(it.chain(
# 3d 4d 5d 6d
*(range(21, 31), range(39, 49), range(57, 81), range(89, 113))
))
def is_trans_metal(atomic_num):
return atomic_num in trans_metal_nums
atom_nums = [ATOMIC_NUMBERS[atom.lower()] for atom in atoms]
tm_indices = [
i for i, atom_num in enumerate(atom_nums) if is_trans_metal(atom_num)
]
return tm_indices
CPK_HEX = {
"h": "#FFFFFF",
"he": "#D9FFFF",
"li": "#CC80FF",
"be": "#C2FF00",
"b": "#FFB5B5",
"c": "#909090",
"n": "#3050F8",
"o": "#FF0D0D",
"f": "#90E050",
"ne": "#B3E3F5",
"na": "#AB5CF2",
"mg": "#8AFF00",
"al": "#BFA6A6",
"si": "#F0C8A0",
"p": "#FF8000",
"s": "#FFFF30",
"cl": "#1FF01F",
"ar": "#80D1E3",
"k": "#8F40D4",
"ca": "#3DFF00",
"sc": "#E6E6E6",
"ti": "#BFC2C7",
"v": "#A6A6AB",
"cr": "#8A99C7",
"mn": "#9C7AC7",
"fe": "#E06633",
"co": "#F090A0",
"ni": "#50D050",
"cu": "#C88033",
"zn": "#7D80B0",
"ga": "#C28F8F",
"ge": "#668F8F",
"as": "#BD80E3",
"se": "#FFA100",
"br": "#A62929",
"kr": "#5CB8D1",
"rb": "#702EB0",
"sr": "#00FF00",
"y": "#94FFFF",
"zr": "#94E0E0",
"nb": "#73C2C9",
"mo": "#54B5B5",
"tc": "#3B9E9E",
"ru": "#248F8F",
"rh": "#0A7D8C",
"pd": "#006985",
"ag": "#C0C0C0",
"cd": "#FFD98F",
"in": "#A67573",
"sn": "#668080",
"sb": "#9E63B5",
"te": "#D47A00",
"i": "#940094",
"xe": "#429EB0",
"cs": "#57178F",
"ba": "#00C900",
"la": "#70D4FF",
"ce": "#FFFFC7",
"pr": "#D9FFC7",
"nd": "#C7FFC7",
"pm": "#A3FFC7",
"sm": "#8FFFC7",
"eu": "#61FFC7",
"gd": "#45FFC7",
"tb": "#30FFC7",
"dy": "#1FFFC7",
"ho": "#00FF9C",
"er": "#00E675",
"tm": "#00D452",
"yb": "#00BF38",
"lu": "#00AB24",
"hf": "#4DC2FF",
"ta": "#4DA6FF",
"w": "#2194D6",
"re": "#267DAB",
"os": "#266696",
"ir": "#175487",
"pt": "#D0D0E0",
"au": "#FFD123",
"hg": "#B8B8D0",
"tl": "#A6544D",
"pb": "#575961",
"bi": "#9E4FB5",
"po": "#AB5C00",
"at": "#754F45",
"rn": "#428296",
"fr": "#420066",
"ra": "#007D00",
"ac": "#70ABFA",
"th": "#00BAFF",
"pa": "#00A1FF",
"u": "#008FFF",
"np": "#0080FF",
"pu": "#006BFF",
"am": "#545CF2",
"cm": "#785CE3",
"bk": "#8A4FE3",
"cf": "#A136D4",
"es": "#B31FD4",
"fm": "#B31FBA",
"md": "#B30DA6",
"no": "#BD0D87",
"lr": "#C70066",
"rf": "#CC0059",
"db": "#D1004F",
"sg": "#D90045",
"bh": "#E00038",
"hs": "#E6002E",
"mt": "#EB0026",
}
CPK_RGB = {
key: (
int(value[1:3], 16)/255.,
int(value[3:5], 16)/255.,
int(value[5:7], 16)/255.)
for key, value in CPK_HEX.items()
}