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element_data.py
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element_data.py
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#
# This is a tentative set of atomic identity data.
# Anyone got an opinion about a better spot for this?
#
from __future__ import absolute_import
import numpy as np
AtomFields = ['symbol','name','atomicnum','mass','ns','np','nd','elecneg','radius','ione','elecaff','polariz']
AtomData = [['X','Nullium', 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
['H','Hydrogen', 1.0, 1.00794, 1.0, 0.0, 0.0, 2.3, 53.0, 1312.0, 0.754195, 4.4923955],
['He','Helium', 2.0, 4.002602, 2.0, 0.0, 0.0, 4.16, 31.0, 2372.3, -0.52, 1.383191],
['Li','Lithium', 3.0, 6.941, 1.0, 0.0, 0.0, 0.912, 167.0, 520.2, 0.618049, 164.0],
['Be','Beryllium', 4.0, 9.012182, 2.0, 0.0, 0.0, 1.576, 112.0, 899.5, -0.52, 37.71],
['B','Boron', 5.0, 10.811, 2.0, 1.0, 0.0, 2.051, 87.0, 800.6, 0.279723, 20.53],
['C','Carbon', 6.0, 12.0107, 2.0, 2.0, 0.0, 2.544, 67.0, 1086.5, 1.2621226, 11.26],
['N','Nitrogen', 7.0, 14.0067, 2.0, 3.0, 0.0, 3.066, 56.0, 1402.3, -0.000725, 7.26],
['O','Oxygen', 8.0, 15.9994, 2.0, 4.0, 0.0, 3.61, 48.0, 1313.9, 1.4611136, 5.24],
['F','Fluorine', 9.0, 18.9984032, 2.0, 5.0, 0.0, 4.193, 42.0, 1681.0, 3.4011898, 3.7],
['Ne','Neon', 10.0, 20.1797, 2.0, 6.0, 0.0, 4.787, 38.0, 2080.7, -1.2, 2.67],
['Na','Sodium', 11.0, 22.98976928, 1.0, 0.0, 0.0, 0.869, 190.0, 495.8, 0.547926, 162.7],
['Mg','Magnesium', 12.0, 24.305, 2.0, 0.0, 0.0, 1.293, 145.0, 737.7, -0.415, 70.89],
['Al','Aluminum', 13.0, 26.9815386, 2.0, 1.0, 0.0, 1.613, 118.0, 577.5, 0.43283, 55.4],
['Si','Silicon', 14.0, 28.0855, 2.0, 2.0, 0.0, 1.916, 111.0, 786.5, 1.3895212, 37.31],
['P','Phosphorus', 15.0, 30.973762, 2.0, 3.0, 0.0, 2.253, 98.0, 1011.8, 0.746607, 24.93],
['S','Sulfur', 16.0, 32.065, 2.0, 4.0, 0.0, 2.589, 88.0, 999.6, 2.0771042, 19.37],
['Cl','Chlorine', 17.0, 35.453, 2.0, 5.0, 0.0, 2.869, 79.0, 1251.2, 3.612724, 14.57],
['Ar','Argon', 18.0, 39.948, 2.0, 6.0, 0.0, 3.242, 71.0, 1520.6, -1.0, 11.07],
['K','Potassium', 19.0, 39.0983, 1.0, 0.0, 0.0, 0.734, 243.0, 418.8, 0.501459, 290.6],
['Ca','Calcium', 20.0, 40.078, 2.0, 0.0, 0.0, 1.034, 194.0, 589.8, 0.02455, 155.9],
['Sc','Scandium', 21.0, 44.955912, 2.0, 0.0, 1.0, 1.19, 184.0, 633.1, 0.188, 142.28],
['Ti','Titanium', 22.0, 47.867, 2.0, 0.0, 2.0, 1.38, 176.0, 658.8, 0.084, 114.34],
['V','Vanadium', 23.0, 50.9415, 2.0, 0.0, 3.0, 1.53, 171.0, 650.9, 0.52766, 97.34],
['Cr','Chromium', 24.0, 51.9961, 1.0, 0.0, 5.0, 1.65, 166.0, 652.9, 0.67584, 78.4],
['Mn','Manganese', 25.0, 54.938045, 2.0, 0.0, 5.0, 1.75, 161.0, 717.3, -0.52, 66.8],
['Fe','Iron', 26.0, 55.845, 2.0, 0.0, 6.0, 1.8, 156.0, 762.5, 0.153236, 62.65],
['Co','Cobalt', 27.0, 58.933195, 2.0, 0.0, 7.0, 1.84, 152.0, 760.4, 0.66226, 57.71],
['Ni','Nickel', 28.0, 58.6934, 2.0, 0.0, 8.0, 1.88, 149.0, 737.1, 1.15716, 51.1],
['Cu','Copper', 29.0, 63.546, 1.0, 0.0, 10.0, 1.85, 145.0, 745.5, 1.23578, 40.7],
['Zn','Zinc', 30.0, 65.38, 2.0, 0.0, 10.0, 1.59, 142.0, 906.4, -0.62, 38.8],
['Ga','Gallium', 31.0, 69.723, 2.0, 1.0, 10.0, 1.756, 136.0, 578.8, 0.43, 51.4],
['Ge','Germanium', 32.0, 72.64, 2.0, 2.0, 10.0, 1.994, 125.0, 762.0, 1.2326764, 39.43],
['As','Arsenic', 33.0, 74.9216, 2.0, 3.0, 10.0, 2.211, 114.0, 947.0, 0.8048, 29.8],
['Se','Selenium', 34.0, 78.96, 2.0, 4.0, 10.0, 2.424, 103.0, 941.0, 2.0206047, 26.24],
['Br','Bromine', 35.0, 79.904, 2.0, 5.0, 10.0, 2.685, 94.0, 1139.9, 3.363588, 21.03],
['Kr','Krypton', 36.0, 83.798, 2.0, 6.0, 10.0, 2.966, 88.0, 1350.8, -0.62, 17.075],
['Rb','Rubidium', 37.0, 85.4678, 1.0, 0.0, 0.0, 0.706, 265.0, 403.0, 0.485916, 318.8],
['Sr','Strontium', 38.0, 87.62, 2.0, 0.0, 0.0, 0.963, 219.0, 549.5, 0.05206, 186.0],
['Y','Yttrium', 39.0, 88.90585, 2.0, 0.0, 1.0, 1.12, 212.0, 600.0, 0.307, 153.0],
['Zr','Zirconium', 40.0, 91.224, 2.0, 0.0, 2.0, 1.32, 206.0, 640.1, 0.4333, 121.0],
['Nb','Niobium', 41.0, 92.90638, 1.0, 0.0, 4.0, 1.41, 198.0, 652.1, 0.91740, 106.0],
['Mo','Molybdenum', 42.0, 95.96, 1.0, 0.0, 5.0, 1.47, 190.0, 684.3, 0.7473, 72.5],
['Tc','Technetium', 43.0, 98.0, 2.0, 0.0, 5.0, 1.51, 183.0, 702.0, 0.55, 80.4],
['Ru','Ruthenium', 44.0, 101.07, 1.0, 0.0, 7.0, 1.54, 178.0, 710.2, 1.04638, 65.0],
['Rh','Rhodium', 45.0, 102.9055, 1.0, 0.0, 8.0, 1.56, 173.0, 719.7, 1.14289, 58.0],
['Pd','Palladium', 46.0, 106.42, 0.0, 0.0, 10.0, 1.58, 169.0, 804.4, 0.56214, 32.0],
['Ag','Silver', 47.0, 107.8682, 1.0, 0.0, 10.0, 1.87, 165.0, 731.0, 1.30447, 52.5],
['Cd','Cadmium', 48.0, 112.411, 2.0, 0.0, 10.0, 1.52, 161.0, 867.8, -0.725, 46.9],
['In','Indium', 49.0, 114.818, 2.0, 1.0, 10.0, 1.656, 156.0, 558.3, 0.3, 68.7],
['Sn','Tin', 50.0, 118.71, 2.0, 2.0, 10.0, 1.824, 145.0, 708.6, 1.112070, 42.4],
['Sb','Antimony', 51.0, 121.76, 2.0, 3.0, 10.0, 1.984, 133.0, 834.0, 1.047401, 42.55],
['Te','Tellurium', 52.0, 127.6, 2.0, 4.0, 10.0, 2.158, 123.0, 869.3, 1.970875, 37.0],
['I','Iodine', 53.0, 126.90447, 2.0, 5.0, 10.0, 2.359, 115.0, 1008.4, 3.0590465, 34.6],
['Xe','Xenon', 54.0, 131.293, 2.0, 6.0, 10.0, 2.582, 108.0, 1170.4, -0.83, 27.815],
['Cs','Cesium', 55.0, 132.90545196, 1.0, 0.0, 0.0, 0.659, 298.0, 375.7, 0.471630, 401.0],
['Ba','Barium', 56.0, 137.327, 2.0, 0.0, 0.0, 0.881, 253.0, 502.9, 0.14462, 268.0],
['Lu','Lutetium', 71.0, 174.9668, 2.0, 0.0, 1.0, 1.09, 217.0, 523.5, 0.346, 148.0],
['Hf','Hafnium', 72.0, 178.49, 2.0, 0.0, 2.0, 1.16, 208.0, 658.5, 0.017, 109.0],
['Ta','Tantalum', 73.0, 180.94788, 2.0, 0.0, 3.0, 1.34, 200.0, 761.0, 0.323, 88.0],
['W','Tungsten', 74.0, 183.84, 2.0, 0.0, 4.0, 1.47, 193.0, 770.0, 0.81626, 75.0],
['Re','Rhenium', 75.0, 186.207, 2.0, 0.0, 5.0, 1.60, 188.0, 760.0, 0.060396, 65.0],
['Os','Osmium', 76.0, 190.23, 2.0, 0.0, 6.0, 1.65, 185.0, 840.0, 1.1, 57.0],
['Ir','Iridium', 77.0, 192.217, 2.0, 0.0, 7.0, 1.68, 180.0, 880.0, 1.56436, 51.0],
['Pt','Platinum', 78.0, 195.084, 1.0, 0.0, 9.0, 1.72, 177.0, 870.0, 2.12510, 44.0],
['Au','Gold', 79.0, 196.966569, 1.0, 0.0, 10.0, 1.92, 174.0, 890.1, 2.308610, 36.1],
['Hg','Mercury', 80.0, 200.592, 2.0, 0.0, 10.0, 1.76, 171.0, 1007.1, -0.52, 34.15],
['Tl','Thallium', 81.0, 204.382, 2.0, 1.0, 10.0, 1.789, 156.0, 589.4, 0.377, 52.3],
['Pb','Lead', 82.0, 207.2, 2.0, 2.0, 10.0, 1.854, 154.0, 715.6, 0.356743, 46.96],
['Bi','Bismuth', 83.0, 208.98040, 2.0, 3.0, 10.0, 2.01, 143.0, 703.0, 0.942362, 50.0]]