224 lines
2.5 KiB
Python
224 lines
2.5 KiB
Python
#### Label used in Dice for a ghost atom
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dice_ghost_label = "Xx"
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#### Tuple of atom symbols
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atomsymb = (
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"00",
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"H ",
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"He",
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"Li",
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"Be",
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"B ",
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"C ",
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"N ",
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"O ",
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"F ",
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"Ne",
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"Na",
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"Mg",
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"Al",
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"Si",
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"P ",
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"S ",
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"Cl",
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"Ar",
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"K ",
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"Ca",
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"Sc",
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"Ti",
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"V ",
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"Cr",
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"Mn",
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"Fe",
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"Co",
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"Ni",
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"Cu",
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"Zn",
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"Ga",
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"Ge",
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"As",
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"Se",
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"Br",
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"Kr",
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"Rb",
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"Sr",
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"Y ",
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"Zr",
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"Nb",
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"Mo",
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"Tc",
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"Ru",
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"Rh",
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"Pd",
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"Ag",
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"Cd",
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"In",
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"Sn",
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"Sb",
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"Te",
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"I ",
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"Xe",
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"Cs",
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"Ba",
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"La",
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"Ce",
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"Pr",
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"Nd",
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"Pm",
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"Sm",
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"Eu",
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"Gd",
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"Tb",
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"Dy",
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"Ho",
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"Er",
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"Tm",
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"Yb",
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"Lu",
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"Hf",
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"Ta",
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"W ",
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"Re",
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"Os",
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"Ir",
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"Pt",
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"Au",
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"Hg",
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"Ti",
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"Pb",
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"Bi",
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"Po",
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"At",
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"Rn",
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"Fr",
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"Ra",
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"Ac",
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"Th",
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"Pa",
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"U ",
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"Np",
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"Pu",
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"Am",
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"Cm",
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"Bk",
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"Cf",
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"Es",
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"Fm",
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"Md",
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"No",
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"Lr",
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dice_ghost_label,
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)
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#### Tuple of atom masses
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atommass = (
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0.0,
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1.0079,
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4.0026,
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6.9410,
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9.0122,
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10.811,
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12.011,
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14.007,
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15.999,
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18.998,
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20.180,
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22.990,
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24.305,
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26.982,
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28.086,
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30.974,
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32.065,
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35.453,
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39.948,
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39.098,
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40.078,
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44.956,
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47.867,
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50.942,
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51.996,
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54.938,
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55.845,
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58.933,
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58.693,
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63.546,
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65.409,
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69.723,
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72.640,
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74.922,
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78.960,
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79.904,
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83.798,
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85.468,
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87.620,
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88.906,
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91.224,
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92.906,
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95.940,
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98.000,
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101.07,
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102.91,
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106.42,
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107.87,
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112.41,
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114.82,
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118.71,
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121.76,
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127.60,
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126.90,
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131.29,
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132.91,
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137.33,
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138.91,
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140.12,
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140.91,
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144.24,
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145.00,
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150.36,
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151.96,
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157.25,
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158.93,
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162.50,
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164.93,
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167.26,
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168.93,
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173.04,
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174.97,
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178.49,
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180.95,
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183.84,
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186.21,
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190.23,
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192.22,
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195.08,
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196.97,
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200.59,
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204.38,
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207.20,
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208.98,
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209.00,
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210.00,
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222.00,
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223.00,
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226.00,
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227.00,
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232.04,
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231.04,
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238.03,
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237.00,
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244.00,
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243.00,
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247.00,
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247.00,
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251.00,
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252.00,
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257.00,
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258.00,
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259.00,
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262.00,
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0.000,
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)
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#### Number of the ghost atom
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ghost_number = len(atomsymb) - 1
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