A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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1.6 KiB

2 years ago
def mass(element):
mass = {
'H':'1.00797',
'He':'4.0026',
'Li':'6.941',
'Be':'9.01218',
'B':'10.81',
'C':'12.011',
'N':'14.0067',
'O':'15.9994',
'F':'18.998403',
'Ne':'20.179',
'Na':'22.98977',
'Mg':'24.305',
'Al':'26.98154',
'Si':'28.0855',
'P':'30.97376',
'S':'32.06',
'Cl':'35.453',
'K':'39.0983',
'Ar':'39.948',
'Ca':'40.08',
'Sc':'44.9559',
'Ti':'47.9',
'V':'50.9415',
'Cr':'51.996',
'Mn':'54.938',
'Fe':'55.847',
'Ni':'58.7',
'Co':'58.9332',
'Cu':'63.546',
'Zn':'65.38',
'Ga':'69.72',
'Ge':'72.59',
'As':'74.9216',
'Se':'78.96',
'Br':'79.904',
'Kr':'83.8',
'Rb':'85.4678',
'Sr':'87.62',
'Y':'88.9059',
'Zr':'91.22',
'Nb':'92.9064',
'Mo':'95.94',
'Ru':'101.07',
'Rh':'102.9055',
'Pd':'106.4',
'Ag':'107.868',
'Cd':'112.41',
'In':'114.82',
'Sn':'118.69',
'Sb':'121.75',
'I':'126.9045',
'Te':'127.6',
'Xe':'131.3',
'Cs':'132.9054',
'Ba':'137.33',
'La':'138.9055',
'Ce':'140.12',
'Pr':'140.9077',
'Nd':'144.24',
'Sm':'150.4',
'Eu':'151.96',
'Gd':'157.25',
'Tb':'158.9254',
'Dy':'162.5',
'Ho':'164.9304',
'Er':'167.26',
'Tm':'168.9342',
'Yb':'173.04',
'Lu':'174.967',
'Hf':'178.49',
'Ta':'180.9479',
'W':'183.85',
'Re':'186.207',
'Os':'190.2',
'Ir':'192.22',
'Pt':'195.09',
'Au':'196.9665',
'Hg':'200.59',
'Tl':'204.37',
'Pb':'207.2',
'Bi':'208.9804',
'Ra':'226.0254',
'Ac':'227.0278',
'Pa':'231.0359',
'Th':'232.0381',
'Np':'237.0482',
'U':'238.029'
}
return mass[element]