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qmcpack/nexus/library/periodic_table.py

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##################################################################
## (c) Copyright 2015- by Jaron T. Krogel ##
##################################################################
from generic import obj
from developer import DevBase
from unit_converter import UnitConverter
def phys_value_dict(value=None,units=None):
vdict = UnitConverter.convert_scalar_to_all(units,value)
return obj(**vdict)
#end def phys_value_dict
class SimpleElement(DevBase):
def __init__(self):
self.atomic_number = None
self.name = None
self.symbol = None
self.group = None
self.atomic_weight = None
self.atomic_radius = None
self.nuclear_charge = None
self.abundance = None
self.electron_affinity = None
self.electronegativity = None
self.ionization_energy = None
self.ionic_radius = None
self.melting_point = None
self.boiling_point = None
#self. = None
#self. = None
#self. = None
#self. = None
self.string_rep = None
self.var_dict = None
#end def __init__
def create_var_dict(self):
self.var_dict = dict()
self.var_dict['atomic_number' ] = self.atomic_number
self.var_dict['name' ] = self.name
self.var_dict['symbol' ] = self.symbol
self.var_dict['group' ] = self.group
self.var_dict['atomic_weight' ] = self.atomic_weight
self.var_dict['atomic_radius' ] = self.atomic_radius
self.var_dict['nuclear_charge' ] = self.nuclear_charge
self.var_dict['abundance' ] = self.abundance
self.var_dict['electron_affinity'] = self.electron_affinity
self.var_dict['electronegativity'] = self.electronegativity
self.var_dict['ionization_energy'] = self.ionization_energy
self.var_dict['ionic_radius' ] = self.ionic_radius
self.var_dict['melting_point' ] = self.melting_point
self.var_dict['boiling_point' ] = self.boiling_point
self.replace_None()
#end def create_var_dict
def replace_None(self):
none_rep = -1.0
for k,v in self.var_dict.iteritems():
if(v==None):
self.var_dict[k] = none_rep
#end if
#end for
self.atomic_number = self.var_dict['atomic_number' ]
self.name = self.var_dict['name' ]
self.symbol = self.var_dict['symbol' ]
self.group = self.var_dict['group' ]
self.atomic_weight = self.var_dict['atomic_weight' ]
self.atomic_radius = self.var_dict['atomic_radius' ]
self.nuclear_charge = self.var_dict['nuclear_charge' ]
self.abundance = self.var_dict['abundance' ]
self.electron_affinity = self.var_dict['electron_affinity']
self.electronegativity = self.var_dict['electronegativity']
self.ionization_energy = self.var_dict['ionization_energy']
self.ionic_radius = self.var_dict['ionic_radius' ]
self.melting_point = self.var_dict['melting_point' ]
self.boiling_point = self.var_dict['boiling_point' ]
#end def replace_None
def create_string_representation(self):
ind = 4*' '
iformat = '%6i'
rformat = '%7.5f'
s = ''
s += self.symbol+'{\n'
s += ind + 'atomic_number = ' + str(self.atomic_number)+'\n'
s += ind + 'name = ' + str(self.name)+'\n'
s += ind + 'symbol = ' + str(self.symbol)+'\n'
s += ind + 'group = ' + str(self.group)+'\n'
s += ind + 'atomic_weight = ' + str(self.atomic_weight)+'\n'
s += ind + 'atomic_radius = ' + str(self.atomic_radius)+'\n'
s += ind + 'nuclear_charge = ' + str(self.nuclear_charge)+'\n'
s += ind + 'abundance = ' + str(self.abundance)+'\n'
s += ind + 'electron_affinity = ' + str(self.electron_affinity)+'\n'
s += ind + 'electronegativity = ' + str(self.electronegativity)+'\n'
s += ind + 'ionization_energy = ' + str(self.ionization_energy)+'\n'
s += ind + 'ionic_radius = ' + str(self.ionic_radius)+'\n'
s += ind + 'melting_point = ' + str(self.melting_point)+'\n'
s += ind + 'boiling_point = ' + str(self.boiling_point)+'\n'
s += '}\n'
self.string_rep = s
#end def create_string_representation
#end class SimpleElement
class Element(SimpleElement):
def __init__(self,se):
SimpleElement.__init__(self)
awu = PeriodicTable.atomic_weight_unit
aru = PeriodicTable.atomic_radius_unit
ncu = PeriodicTable.nuclear_charge_unit
eau = PeriodicTable.electron_affinity_unit
ieu = PeriodicTable.ionization_energy_units
iru = PeriodicTable.ionic_radius_units
tcu = PeriodicTable.thermal_cond_units
mpu = PeriodicTable.melting_point_units
bpu = PeriodicTable.boiling_point_units
self.atomic_number = se.atomic_number
self.name = se.name
self.symbol = se.symbol
self.group = PeriodicTable.group_dict[se.group]
self.abundance = se.abundance
self.atomic_weight = phys_value_dict(se.atomic_weight , awu)
self.atomic_radius = phys_value_dict(se.atomic_radius , aru)
self.nuclear_charge = phys_value_dict(se.nuclear_charge , ncu)
self.electron_affinity = phys_value_dict(se.electron_affinity, eau)
self.ionization_energy = phys_value_dict(se.ionization_energy, ieu)
self.ionic_radius = phys_value_dict(se.ionic_radius , iru)
self.thermal_cond = phys_value_dict(se.thermal_cond , tcu)
self.melting_point = phys_value_dict(se.melting_point , mpu)
self.boiling_point = phys_value_dict(se.boiling_point , bpu)
#end def __init__
#end class Element
class PeriodicTable(DevBase):
element_set=set([\
'Ac','Al','Am','Sb','Ar','As','At','Ba','Bk','Be','Bi','B' ,'Br',\
'Cd','Ca','Cf','C' ,'Ce','Cs','Cl','Cr','Co','Cu','Cm','Dy','Es',\
'Er','Eu','Fm','F' ,'Fr','Gd','Ga','Ge','Au','Hf','Ha','Hs','He',\
'Ho','H' ,'In','I' ,'Ir','Fe','Kr','La','Lr','Pb','Li','Lu','Mg',\
'Mn','Mt','Md','Hg','Mo','Ns','Nd','Ne','Np','Ni','Nb','N' ,'No',\
'Os','O' ,'Pd','P' ,'Pt','Pu','Po','K' ,'Pr','Pm','Pa','Ra','Rn',\
'Re','Rh','Rb','Ru','Rf','Sm','Sc','Sg','Se','Si','Ag','Na','Sr',\
'S' ,'Ta','Tc','Te','Tb','Tl','Th','Tm','Sn','Ti','W' ,'U' ,'V' ,\
'Xe','Yb','Y' ,'Zn','Zr'])
element_dict=dict({\
'Ac':'Actinium',\
'Al':'Aluminum',\
'Am':'Americium',\
'Sb':'Antimony',\
'Ar':'Argon',\
'As':'Arsenic',\
'At':'Astatine',\
'Ba':'Barium',\
'Bk':'Berkelium',\
'Be':'Beryllium',\
'Bi':'Bismuth',\
'B':'Boron',\
'Br':'Bromine',\
'Cd':'Cadmium',\
'Ca':'Calcium',\
'Cf':'Californium',\
'C' :'Carbon',\
'Ce':'Cerium',\
'Cs':'Cesium',\
'Cl':'Chlorine',\
'Cr':'Chromium',\
'Co':'Cobalt',\
'Cu':'Copper',\
'Cm':'Curium',\
'Dy':'Dysprosium',\
'Es':'Einsteinium',\
'Er':'Erbium',\
'Eu':'Europium',\
'Fm':'Fermium',\
'F' :'Flourine',\
'Fr':'Francium',\
'Gd':'Gadolinium',\
'Ga':'Gallium',\
'Ge':'Germanium',\
'Au':'Gold',\
'Hf':'Hafnium',\
'Ha':'Hahnium',\
'Hs':'Hassium',\
'He':'Helium',\
'Ho':'Holmium',\
'H' :'Hydrogen',\
'In':'Indium',\
'I' :'Iodine',\
'Ir':'Iridium',\
'Fe':'Iron',\
'Kr':'Krypton',\
'La':'Lanthanum',\
'Lr':'Lawrencium',\
'Pb':'Lead',\
'Li':'Lithium',\
'Lu':'Lutetium',\
'Mg':'Magnesium',\
'Mn':'Manganese',\
'Mt':'Meitnerium',\
'Md':'Mendelevium',\
'Hg':'Mercury',\
'Mo':'Molybdenum',\
'Ns':'Neilsborium',\
'Nd':'Neodymium',\
'Ne':'Neon',\
'Np':'Neptunium',\
'Ni':'Nickel',\
'Nb':'Niobium',\
'N' :'Nitrogen',\
'No':'Nobelium',\
'Os':'Osmium',\
'O' :'Oxygen',\
'Pd':'Palladium',\
'P' :'Phosphorus',\
'Pt':'Platinum',\
'Pu':'Plutonium',\
'Po':'Polonium',\
'K' :'Potassium',\
'Pr':'Praseodymium',\
'Pm':'Promethium',\
'Pa':'Protactinium',\
'Ra':'Radium',\
'Rn':'Radon',\
'Re':'Rhenium',\
'Rh':'Rhodium',\
'Rb':'Rubidium',\
'Ru':'Ruthenium',\
'Rf':'Rutherfordium',\
'Sm':'Samarium',\
'Sc':'Scandium',\
'Sg':'Seaborgium',\
'Se':'Selenium',\
'Si':'Silicon',\
'Ag':'Silver',\
'Na':'Sodium',\
'Sr':'Strontium',\
'S' :'Sulfur',\
'Ta':'Tantalum',\
'Tc':'Technetium',\
'Te':'Tellurium',\
'Tb':'Terbium',\
'Tl':'Thalium',\
'Th':'Thorium',\
'Tm':'Thulium',\
'Sn':'Tin',\
'Ti':'Titanium',\
'W' :'Tungsten',\
'U' :'Uranium',\
'V' :'Vanadium',\
'Xe':'Xenon',\
'Yb':'Ytterbium',\
'Y' :'Yttrium',\
'Zn':'Zinc',\
'Zr':'Zirconium',\
})
group_dict = dict([\
(0 ,'LanAct'),\
(1 ,'IA'),\
(2 ,'IIA'),\
(3 ,'IIIB'),\
(4 ,'IVB'),\
(5 ,'VB'),\
(6 ,'VIB'),\
(7 ,'VIIB'),\
(8 ,'VII'),\
(9 ,'VII'),\
(10,'VII'),\
(11,'IB'),\
(12,'IIB'),\
(13,'IIIA'),\
(14,'IVA'),\
(15,'VA'),\
(16,'VIA'),\
(17,'VIIA'),\
(18,'0')\
])
atomic_weight_unit = 'amu'
atomic_radius_unit = 'pm'
nuclear_charge_unit = 'e'
electron_affinity_unit = 'kJ_mol'
ionization_energy_units = 'eV'
ionic_radius_units = 'pm'
thermal_cond_units = 'W_mK'
melting_point_units = 'degC'
boiling_point_units = 'degC'
def __init__(self):
self.nelements = None
self.elements = None
nelements = 103
e = obj()
for i in range(1,nelements+1):
e[i] = SimpleElement()
#end for
for i in range(1,nelements+1):
e[i].atomic_number = i
#end for
e[1].symbol='H'
e[2].symbol='He'
e[3].symbol='Li'
e[4].symbol='Be'
e[5].symbol='B'
e[6].symbol='C'
e[7].symbol='N'
e[8].symbol='O'
e[9].symbol='F'
e[10].symbol='Ne'
e[11].symbol='Na'
e[12].symbol='Mg'
e[13].symbol='Al'
e[14].symbol='Si'
e[15].symbol='P'
e[16].symbol='S'
e[17].symbol='Cl'
e[18].symbol='Ar'
e[19].symbol='K'
e[20].symbol='Ca'
e[21].symbol='Sc'
e[22].symbol='Ti'
e[23].symbol='V'
e[24].symbol='Cr'
e[25].symbol='Mn'
e[26].symbol='Fe'
e[27].symbol='Co'
e[28].symbol='Ni'
e[29].symbol='Cu'
e[30].symbol='Zn'
e[31].symbol='Ga'
e[32].symbol='Ge'
e[33].symbol='As'
e[34].symbol='Se'
e[35].symbol='Br'
e[36].symbol='Kr'
e[37].symbol='Rb'
e[38].symbol='Sr'
e[39].symbol='Y'
e[40].symbol='Zr'
e[41].symbol='Nb'
e[42].symbol='Mo'
e[43].symbol='Tc'
e[44].symbol='Ru'
e[45].symbol='Rh'
e[46].symbol='Pd'
e[47].symbol='Ag'
e[48].symbol='Cd'
e[49].symbol='In'
e[50].symbol='Sn'
e[51].symbol='Sb'
e[52].symbol='Te'
e[53].symbol='I'
e[54].symbol='Xe'
e[55].symbol='Cs'
e[56].symbol='Ba'
e[57].symbol='La'
e[58].symbol='Ce'
e[59].symbol='Pr'
e[60].symbol='Nd'
e[61].symbol='Pm'
e[62].symbol='Sm'
e[63].symbol='Eu'
e[64].symbol='Gd'
e[65].symbol='Tb'
e[66].symbol='Dy'
e[67].symbol='Ho'
e[68].symbol='Er'
e[69].symbol='Tm'
e[70].symbol='Yb'
e[71].symbol='Lu'
e[72].symbol='Hf'
e[73].symbol='Ta'
e[74].symbol='W'
e[75].symbol='Re'
e[76].symbol='Os'
e[77].symbol='Ir'
e[78].symbol='Pt'
e[79].symbol='Au'
e[80].symbol='Hg'
e[81].symbol='Tl'
e[82].symbol='Pb'
e[83].symbol='Bi'
e[84].symbol='Po'
e[85].symbol='At'
e[86].symbol='Rn'
e[87].symbol='Fr'
e[88].symbol='Ra'
e[89].symbol='Ac'
e[90].symbol='Th'
e[91].symbol='Pa'
e[92].symbol='U'
e[93].symbol='Np'
e[94].symbol='Pu'
e[95].symbol='Am'
e[96].symbol='Cm'
e[97].symbol='Bk'
e[98].symbol='Cf'
e[99].symbol='Es'
e[100].symbol='Fm'
e[101].symbol='Md'
e[102].symbol='No'
e[103].symbol='Lr'
for i in range(1,len(e)):
e[i].name = PeriodicTable.element_dict[e[i].symbol]
#end for
e[1].group = 1
e[2].group = 18
e[3].group = 1
e[4].group = 2
e[5].group = 13
e[6].group = 14
e[7].group = 15
e[8].group = 16
e[9].group = 17
e[10].group = 18
e[11].group = 1
e[12].group = 2
e[13].group = 13
e[14].group = 14
e[15].group = 15
e[16].group = 16
e[17].group = 17
e[18].group = 18
e[19].group = 1
e[20].group = 2
e[21].group = 3
e[22].group = 4
e[23].group = 5
e[24].group = 6
e[25].group = 7
e[26].group = 8
e[27].group = 9
e[28].group = 10
e[29].group = 11
e[30].group = 12
e[31].group = 13
e[32].group = 14
e[33].group = 15
e[34].group = 16
e[35].group = 17
e[36].group = 18
e[37].group = 1
e[38].group = 2
e[39].group = 3
e[40].group = 4
e[41].group = 5
e[42].group = 6
e[43].group = 7
e[44].group = 8
e[45].group = 9
e[46].group = 10
e[47].group = 11
e[48].group = 12
e[49].group = 13
e[50].group = 14
e[51].group = 15
e[52].group = 16
e[53].group = 17
e[54].group = 18
e[55].group = 1
e[56].group = 2
e[57].group = 3
e[58].group = 0
e[59].group = 0
e[60].group = 0
e[61].group = 0
e[62].group = 0
e[63].group = 0
e[64].group = 0
e[65].group = 0
e[66].group = 0
e[67].group = 0
e[68].group = 0
e[69].group = 0
e[70].group = 0
e[71].group = 0
e[72].group = 4
e[73].group = 5
e[74].group = 6
e[75].group = 7
e[76].group = 8
e[77].group = 9
e[78].group = 10
e[79].group = 11
e[80].group = 12
e[81].group = 13
e[82].group = 14
e[83].group = 15
e[84].group = 16
e[85].group = 17
e[86].group = 18
e[87].group =1
e[88].group = 2
e[89].group = 3
e[90].group = 0
e[91].group = 0
e[92].group = 0
e[93].group = 0
e[94].group = 0
e[95].group = 0
e[96].group = 0
e[97].group = 0
e[98].group = 0
e[99].group = 0
e[100].group = 0
e[101].group = 0
e[102].group = 0
e[103].group = 0
e[1].atomic_weight = 1.00794
e[2].atomic_weight = 4.002602
e[3].atomic_weight = 6.941
e[4].atomic_weight = 9.0122
e[5].atomic_weight = 10.811
e[6].atomic_weight = 12.011000
e[7].atomic_weight = 14.007
e[8].atomic_weight = 15.999
e[9].atomic_weight = 18.998
e[10].atomic_weight = 20.180
e[11].atomic_weight = 22.990
e[12].atomic_weight = 24.305
e[13].atomic_weight = 26.982
e[14].atomic_weight = 28.086
e[15].atomic_weight = 30.974
e[16].atomic_weight = 32.064
e[17].atomic_weight = 35.453
e[18].atomic_weight = 39.948
e[19].atomic_weight = 39.098
e[20].atomic_weight = 40.08
e[21].atomic_weight = 44.956
e[22].atomic_weight = 47.90
e[23].atomic_weight = 50.942
e[24].atomic_weight = 51.996
e[25].atomic_weight = 54.938
e[26].atomic_weight = 55.845
e[27].atomic_weight = 58.933
e[28].atomic_weight = 58.69
e[29].atomic_weight = 63.546
e[30].atomic_weight = 65.38
e[31].atomic_weight = 65.38
e[32].atomic_weight = 72.61
e[33].atomic_weight = 74.992
e[34].atomic_weight = 78.96
e[35].atomic_weight = 79.904
e[36].atomic_weight = 83.80
e[37].atomic_weight = 85.47
e[38].atomic_weight = 87.956
e[39].atomic_weight = 88.905
e[40].atomic_weight = 91.22
e[41].atomic_weight = 92.906
e[42].atomic_weight = 95.94
e[43].atomic_weight = 98.00
e[44].atomic_weight = 101.07
e[45].atomic_weight = 102.91
e[46].atomic_weight = 106.42
e[47].atomic_weight = 107.87
e[48].atomic_weight = 112.41
e[49].atomic_weight = 114.82
e[50].atomic_weight = 118.69
e[51].atomic_weight = 121.175
e[52].atomic_weight = 127.60
e[53].atomic_weight = 126.90
e[54].atomic_weight = 131.29
e[55].atomic_weight = 132.91
e[56].atomic_weight = 137.33
e[57].atomic_weight = 138.92
e[58].atomic_weight = 140.12
e[59].atomic_weight = 140.91
e[60].atomic_weight = 144.24
e[61].atomic_weight = 145.00
e[62].atomic_weight = 150.36
e[63].atomic_weight = 151.97
e[64].atomic_weight = 157.25
e[65].atomic_weight = 158.924
e[66].atomic_weight = 162.5
e[67].atomic_weight = 164.930
e[68].atomic_weight = 167.26
e[69].atomic_weight = 169.934
e[70].atomic_weight = 173.04
e[71].atomic_weight = 174.97
e[72].atomic_weight = 178.49
e[73].atomic_weight = 180.948
e[74].atomic_weight = 183.85
e[75].atomic_weight = 186.2
e[76].atomic_weight = 190.2
e[77].atomic_weight = 192.2
e[78].atomic_weight = 195.09
e[79].atomic_weight = 196.197
e[80].atomic_weight = 200.59
e[81].atomic_weight = 204.37
e[82].atomic_weight = 207.19
e[83].atomic_weight = 208.980
e[84].atomic_weight = 209.0
e[85].atomic_weight = 210.0
e[86].atomic_weight = 222.0
e[87].atomic_weight = 223.0
e[88].atomic_weight = 226.0
e[89].atomic_weight = 227.028
e[90].atomic_weight = 204.37
e[91].atomic_weight = 231.0
e[92].atomic_weight = 238.03
e[93].atomic_weight = 237.05
e[94].atomic_weight = 244.0
e[95].atomic_weight = 243.0
e[96].atomic_weight = 245.0
e[97].atomic_weight = 247.0
e[98].atomic_weight = 249.0
e[99].atomic_weight = 254.0
e[100].atomic_weight = 252.0
e[101].atomic_weight = 256.0
e[102].atomic_weight = 254.0
e[103].atomic_weight = 257
#atomic radius (in picometers)
e[1].atomic_radius = 78.000000
e[2].atomic_radius = 128.000000
e[3].atomic_radius = 152.000000
e[4].atomic_radius = 111.300000
e[5].atomic_radius = 79.500000
e[6].atomic_radius = 77.200000
e[7].atomic_radius = 54.900000
e[8].atomic_radius = 60.400000
e[9].atomic_radius = 70.900000
e[10].atomic_radius = 0.000000
e[11].atomic_radius = 185.800000
e[12].atomic_radius = 159.900000
e[13].atomic_radius = 143.200000
e[14].atomic_radius = 117.600000
e[15].atomic_radius = 110.500000
e[16].atomic_radius = 103.500000
e[17].atomic_radius = 99.400000
e[18].atomic_radius = 180.000000
e[19].atomic_radius = 227.200000
e[20].atomic_radius = 197.400000
e[21].atomic_radius = 160.600000
e[22].atomic_radius = 144.800000
e[23].atomic_radius = 131.100000
e[24].atomic_radius = 124.900000
e[25].atomic_radius = 136.700000
e[26].atomic_radius = 124.100000
e[27].atomic_radius = 125.300000
e[28].atomic_radius = 124.600000
e[29].atomic_radius = 127.800000
e[30].atomic_radius = 133.500000
e[31].atomic_radius = 122.100000
e[32].atomic_radius = 122.500000
e[33].atomic_radius = 124.500000
e[34].atomic_radius = 116.000000
e[35].atomic_radius = 114.500000
e[36].atomic_radius = 0.000000
e[37].atomic_radius = 247.500000
e[38].atomic_radius = 215.100000
e[39].atomic_radius = 177.600000
e[40].atomic_radius = 159.000000
e[41].atomic_radius = 142.900000
e[42].atomic_radius = 136.300000
e[43].atomic_radius = 135.200000
e[44].atomic_radius = 132.500000
e[45].atomic_radius = 134.500000
e[46].atomic_radius = 137.600000
e[47].atomic_radius = 144.500000
e[48].atomic_radius = 148.900000
e[49].atomic_radius = 162.600000
e[50].atomic_radius = 140.500000
e[51].atomic_radius = 145.000000
e[52].atomic_radius = 143.200000
e[53].atomic_radius = 133.100000
e[54].atomic_radius = 210.000000
e[55].atomic_radius = 265.500000
e[56].atomic_radius = 217.400000
e[57].atomic_radius = 187.000000
e[58].atomic_radius = 182.500000
e[59].atomic_radius = 182.000000
e[60].atomic_radius = 181.400000
e[61].atomic_radius = 181.000000
e[62].atomic_radius = 180.200000
e[63].atomic_radius = 199.500000
e[64].atomic_radius = 178.700000
e[65].atomic_radius = 176.300000
e[66].atomic_radius = 175.200000
e[67].atomic_radius = 174.300000
e[68].atomic_radius = 173.400000
e[69].atomic_radius = 172.400000
e[70].atomic_radius = 194.000000
e[71].atomic_radius = 171.800000
e[72].atomic_radius = 156.400000
e[73].atomic_radius = 143.000000
e[74].atomic_radius = 137.000000
e[75].atomic_radius = 137.100000
e[76].atomic_radius = 133.800000
e[77].atomic_radius = 135.700000
e[78].atomic_radius = 137.300000
e[79].atomic_radius = 144.200000
e[80].atomic_radius = 150.300000
e[81].atomic_radius = 170.000000
e[82].atomic_radius = 175.000000
e[83].atomic_radius = 154.500000
e[84].atomic_radius = 167.300000
e[85].atomic_radius = 0.000000
e[86].atomic_radius = 0.000000
e[87].atomic_radius = 270.000000
e[88].atomic_radius = 223.000000
e[89].atomic_radius = 187.800000
e[90].atomic_radius = 179.800000
e[91].atomic_radius = 156.100000
e[92].atomic_radius = 138.500000
e[93].atomic_radius = 130.000000
e[94].atomic_radius = 151.300000
e[95].atomic_radius = 0.000000
e[96].atomic_radius = 0.000000
e[97].atomic_radius = 0.000000
e[98].atomic_radius = 0.000000
e[99].atomic_radius = 0.000000
e[100].atomic_radius = 0.000000
e[101].atomic_radius = 0.000000
e[102].atomic_radius = 0.000000
e[103].atomic_radius = 0.000000
# Nuclear charge (Slater)
# 0 for those not available
e[1].nuclear_charge = 1.00
e[2].nuclear_charge = 1.70
e[3].nuclear_charge = 1.30
e[4].nuclear_charge = 1.95
e[5].nuclear_charge = 2.60
e[6].nuclear_charge = 3.25
e[7].nuclear_charge = 3.90
e[8].nuclear_charge = 4.55
e[9].nuclear_charge = 5.20
e[10].nuclear_charge = 5.85
e[11].nuclear_charge = 2.20
e[12].nuclear_charge = 2.85
e[13].nuclear_charge = 3.50
e[14].nuclear_charge = 4.15
e[15].nuclear_charge = 4.80
e[16].nuclear_charge = 5.45
e[17].nuclear_charge = 6.10
e[18].nuclear_charge = 6.75
e[19].nuclear_charge = 2.20
e[20].nuclear_charge = 2.85
e[21].nuclear_charge = 3.00
e[22].nuclear_charge = 3.15
e[23].nuclear_charge = 3.30
e[24].nuclear_charge = 3.45
e[25].nuclear_charge = 3.60
e[26].nuclear_charge = 3.75
e[27].nuclear_charge = 3.90
e[28].nuclear_charge = 4.05
e[29].nuclear_charge = 4.20
e[30].nuclear_charge = 4.35
e[31].nuclear_charge = 5.00
e[32].nuclear_charge = 5.65
e[33].nuclear_charge = 6.30
e[34].nuclear_charge = 6.95
e[35].nuclear_charge = 7.60
e[36].nuclear_charge = 8.25
e[37].nuclear_charge = 2.20
e[38].nuclear_charge = 2.85
e[39].nuclear_charge = 3.00
e[40].nuclear_charge = 3.15
e[41].nuclear_charge = 3.30
e[42].nuclear_charge = 3.45
e[43].nuclear_charge = 3.60
e[44].nuclear_charge = 3.75
e[45].nuclear_charge = 3.90
e[46].nuclear_charge = 4.05
e[47].nuclear_charge = 4.20
e[48].nuclear_charge = 4.35
e[49].nuclear_charge = 5.00
e[50].nuclear_charge = 5.65
e[51].nuclear_charge = 6.30
e[52].nuclear_charge = 6.95
e[53].nuclear_charge = 7.60
e[54].nuclear_charge = 8.25
e[55].nuclear_charge = 2.20
e[56].nuclear_charge = 2.85
e[57].nuclear_charge = 2.85
e[58].nuclear_charge = 2.85
e[59].nuclear_charge = 2.85
e[60].nuclear_charge = 2.85
e[61].nuclear_charge = 2.85
e[62].nuclear_charge = 2.85
e[63].nuclear_charge = 2.85
e[64].nuclear_charge = 2.85
e[65].nuclear_charge = 2.85
e[66].nuclear_charge = 2.85
e[67].nuclear_charge = 2.85
e[68].nuclear_charge = 2.85
e[69].nuclear_charge = 2.85
e[70].nuclear_charge = 2.854
e[71].nuclear_charge = 3.00
e[72].nuclear_charge = 3.15
e[73].nuclear_charge = 3.30
e[74].nuclear_charge = 4.35
e[75].nuclear_charge = 3.60
e[76].nuclear_charge = 3.75
e[77].nuclear_charge = 3.90
e[78].nuclear_charge = 4.05
e[79].nuclear_charge = 4.20
e[80].nuclear_charge = 4.35
e[81].nuclear_charge = 5.00
e[82].nuclear_charge = 5.65
e[83].nuclear_charge = 6.30
e[84].nuclear_charge = 6.95
e[85].nuclear_charge = 7.60
e[86].nuclear_charge = 8.25
e[87].nuclear_charge = 2.20
e[88].nuclear_charge = 1.65
e[89].nuclear_charge = 1.8
e[90].nuclear_charge = 1.95
e[91].nuclear_charge = 1.80
e[92].nuclear_charge = 1.80
e[93].nuclear_charge = 1.80
e[94].nuclear_charge = 1.65
e[95].nuclear_charge = 4.65
e[96].nuclear_charge = 1.80
e[97].nuclear_charge = 1.65
e[98].nuclear_charge = 1.65
e[99].nuclear_charge = 1.65
e[100].nuclear_charge = 1.65
e[101].nuclear_charge = 1.65
e[102].nuclear_charge = 1.65
e[103].nuclear_charge = 1.8
e[1].abundance = 0.880000
e[2].abundance = 0.000000
e[3].abundance = 0.006000
e[4].abundance = 0.000500
e[5].abundance = 0.001000
e[6].abundance = 0.090000
e[7].abundance = 0.030000
e[8].abundance = 49.400000
e[9].abundance = 0.030000
e[10].abundance = 0.000000
e[11].abundance = 2.640000
e[12].abundance = 1.940000
e[13].abundance = 7.570000
e[14].abundance = 25.800000
e[15].abundance = 0.090000
e[16].abundance = 0.050000
e[17].abundance = 0.190000
e[18].abundance = 0.000400
e[19].abundance = 2.400000
e[20].abundance = 3.390000
e[21].abundance = 0.000500
e[22].abundance = 0.410000
e[23].abundance = 0.010000
e[24].abundance = 0.020000
e[25].abundance = 0.090000
e[26].abundance = 4.700000
e[27].abundance = 0.004000
e[28].abundance = 0.010000
e[29].abundance = 0.010000
e[30].abundance = 0.010000
e[31].abundance = 0.001000
e[32].abundance = 0.000600
e[33].abundance = 0.000600
e[34].abundance = 0.000100
e[35].abundance = 0.000600
e[36].abundance = 0.000000
e[37].abundance = 0.030000
e[38].abundance = 0.010000
e[39].abundance = 0.003000
e[40].abundance = 0.020000
e[41].abundance = 0.002000
e[42].abundance = 0.001000
e[43].abundance = 0.000000
e[44].abundance = 0.000002
e[45].abundance = 0.000000
e[46].abundance = 0.000001
e[47].abundance = 0.000010
e[48].abundance = 0.000030
e[49].abundance = 0.000010
e[50].abundance = 0.001000
e[51].abundance = 0.000100
e[52].abundance = 0.000001
e[53].abundance = 0.000006
e[54].abundance = 0.000000
e[55].abundance = 0.000600
e[56].abundance = 0.030000
e[57].abundance = 0.002000
e[58].abundance = 0.004000
e[59].abundance = 0.000500
e[60].abundance = 0.002000
e[61].abundance = 0.000000
e[62].abundance = 0.000600
e[63].abundance = 0.000010
e[64].abundance = 0.000600
e[65].abundance = 0.000090
e[66].abundance = 0.000400
e[67].abundance = 0.000100
e[68].abundance = 0.000200
e[69].abundance = 0.000020
e[70].abundance = 0.000020
e[71].abundance = 0.000070
e[72].abundance = 0.000400
e[73].abundance = 0.000800
e[74].abundance = 0.006000
e[75].abundance = 0.000000
e[76].abundance = 0.000001
e[77].abundance = 0.000000
e[78].abundance = 0.000000
e[79].abundance = 0.000000
e[80].abundance = 0.000040
e[81].abundance = 0.000030
e[82].abundance = 0.002000
e[83].abundance = 0.000020
e[84].abundance = 0.000000
e[85].abundance = 0.000000
e[86].abundance = 0.000000
e[87].abundance = 0.000000
e[88].abundance = 0.000000
e[89].abundance = 0.000000
e[90].abundance = 0.001000
e[91].abundance = 9.0
e[92].abundance = 0.000300
e[93].abundance = 0.000000
e[94].abundance = 0.000000
e[95].abundance = 0.000000
e[96].abundance = 0.000000
e[97].abundance = 0.000000
e[98].abundance = 0.000000
e[99].abundance = 0.000000
e[100].abundance = 0.000000
e[101].abundance = 0.000000
e[102].abundance = 0.000000
e[103].abundance = 0.000000
# Electron Aff.
# 0 for those not available
# Defined as 0 for Elements 2, 25,66 and 72
e[1].electron_affinity = 72.8
e[2].electron_affinity = 0.0
e[3].electron_affinity = 59.6
e[4].electron_affinity = -18
e[5].electron_affinity = 26.7
e[6].electron_affinity = 121.9
e[7].electron_affinity = -7
e[8].electron_affinity = 141
e[9].electron_affinity = 328
e[10].electron_affinity = -29
e[11].electron_affinity = 52.9
e[12].electron_affinity = -21
e[13].electron_affinity = 44
e[14].electron_affinity = 133.6
e[15].electron_affinity = 72
e[16].electron_affinity = 200.4
e[17].electron_affinity = 349.0
e[18].electron_affinity = -35
e[19].electron_affinity = 48.4
e[20].electron_affinity = -186
e[21].electron_affinity = 18.1
e[22].electron_affinity = 7.6
e[23].electron_affinity = 50.7
e[24].electron_affinity = 64.3
e[25].electron_affinity = 0
e[26].electron_affinity = 15.7
e[27].electron_affinity = 63.8
e[28].electron_affinity = 156
e[29].electron_affinity = 188.5
e[30].electron_affinity = 9
e[31].electron_affinity = 30
e[32].electron_affinity = 116
e[33].electron_affinity = 78
e[34].electron_affinity = 195
e[35].electron_affinity = 324.7
e[36].electron_affinity = -39
e[37].electron_affinity = 46.9
e[38].electron_affinity = -164
e[39].electron_affinity = 29.6
e[40].electron_affinity = 41.1
e[41].electron_affinity = 86.2
e[42].electron_affinity = 72.0
e[43].electron_affinity = 96
e[44].electron_affinity = 101
e[45].electron_affinity = 109.7
e[46].electron_affinity = 53.7
e[47].electron_affinity = 125.7
e[48].electron_affinity = -26
e[49].electron_affinity = 30
e[50].electron_affinity = 116
e[51].electron_affinity = 101
e[52].electron_affinity = 190.2
e[53].electron_affinity = 295.2
e[54].electron_affinity = -41
e[55].electron_affinity = 45.5
e[56].electron_affinity = -46
e[57].electron_affinity = 50
e[58].electron_affinity = 50
e[59].electron_affinity = 50
e[60].electron_affinity = 50
e[61].electron_affinity = 50
e[62].electron_affinity = 50
e[63].electron_affinity = 50
e[64].electron_affinity = 50
e[65].electron_affinity = 50
e[66].electron_affinity = 0
e[67].electron_affinity = 50
e[68].electron_affinity = 50
e[69].electron_affinity = 50
e[70].electron_affinity = 50
e[71].electron_affinity = 50
e[72].electron_affinity = 0
e[73].electron_affinity = 14
e[74].electron_affinity = 78.6
e[75].electron_affinity = 14
e[76].electron_affinity = 106
e[77].electron_affinity = 151
e[78].electron_affinity = 205.3
e[79].electron_affinity = 222.8
e[80].electron_affinity = -18
e[81].electron_affinity = 20
e[82].electron_affinity = 35.1
e[83].electron_affinity = 91.3
e[84].electron_affinity = 183
e[85].electron_affinity = 270
e[86].electron_affinity = -41
e[87].electron_affinity = 44
e[88].electron_affinity = 159
e[89].electron_affinity = 406
e[90].electron_affinity = 598.3
e[91].electron_affinity = 607
e[92].electron_affinity = 535.6
e[93].electron_affinity = 0
e[94].electron_affinity = 0
e[95].electron_affinity = 0
e[96].electron_affinity = 0
e[97].electron_affinity = 0
e[98].electron_affinity = 0
e[99].electron_affinity = 50
e[100].electron_affinity = 0
e[101].electron_affinity = 0
e[102].electron_affinity = 0
e[103].electron_affinity = 0
# Electronegativity (Pauling)
# 0 for those not available
# Some noble gases defined as zero
e[1].electronegativity = 2.20
e[2].electronegativity = 0
e[3].electronegativity = 0.98
e[4].electronegativity = 1.57
e[5].electronegativity = 2.04
e[6].electronegativity = 2.55
e[7].electronegativity = 3.04
e[8].electronegativity = 3.44
e[9].electronegativity = 3.98
e[10].electronegativity = 0
e[11].electronegativity = 0.93
e[12].electronegativity = 1.31
e[13].electronegativity = 1.61
e[14].electronegativity = 1.90
e[15].electronegativity = 2.19
e[16].electronegativity = 2.58
e[17].electronegativity = 3.16
e[18].electronegativity = 0
e[19].electronegativity = 0.82
e[20].electronegativity = 1.00
e[21].electronegativity = 1.36
e[22].electronegativity = 1.54
e[23].electronegativity = 1.63
e[24].electronegativity = 1.66
e[25].electronegativity = 1.55
e[26].electronegativity = 1.83
e[27].electronegativity = 1.88
e[28].electronegativity = 1.91
e[29].electronegativity = 1.90
e[30].electronegativity = 1.65
e[31].electronegativity = 1.81
e[32].electronegativity = 2.01
e[33].electronegativity = 2.18
e[34].electronegativity = 2.55
e[35].electronegativity = 2.96
e[36].electronegativity = 0
e[37].electronegativity = 0.82
e[38].electronegativity = 0.95
e[39].electronegativity = 1.22
e[40].electronegativity = 1.33
e[41].electronegativity = 1.6
e[42].electronegativity = 2.16
e[43].electronegativity = 1.9
e[44].electronegativity = 2.2
e[45].electronegativity = 2.28
e[46].electronegativity = 2.20
e[47].electronegativity = 1.93
e[48].electronegativity = 1.96
e[49].electronegativity = 1.78
e[50].electronegativity = 1.96
e[51].electronegativity = 2.05
e[52].electronegativity = 2.1
e[53].electronegativity = 2.66
e[54].electronegativity = 2.6
e[55].electronegativity = 0.79
e[56].electronegativity = 0.89
e[57].electronegativity = 1.10
e[58].electronegativity = 1.12
e[59].electronegativity = 1.13
e[60].electronegativity = 1.14
e[61].electronegativity = 0
e[62].electronegativity = 1.17
e[63].electronegativity = 0
e[64].electronegativity = 1.20
e[65].electronegativity = 0
e[66].electronegativity = 1.22
e[67].electronegativity = 1.23
e[68].electronegativity = 1.24
e[69].electronegativity = 1.25
e[70].electronegativity = 0
e[71].electronegativity = 1.27
e[72].electronegativity = 1.3
e[73].electronegativity = 1.5
e[74].electronegativity = 2.36
e[75].electronegativity = 1.9
e[76].electronegativity = 2.2
e[77].electronegativity = 2.20
e[78].electronegativity = 2.28
e[79].electronegativity = 2.54
e[80].electronegativity = 2.00
e[81].electronegativity = 2.04
e[82].electronegativity = 2.33
e[83].electronegativity = 2.02
e[84].electronegativity = 2.0
e[85].electronegativity = 2.2
e[86].electronegativity = 0
e[87].electronegativity = 0.7
e[88].electronegativity = 0.89
e[89].electronegativity = 1.1
e[90].electronegativity = 1.3
e[91].electronegativity = 1.5
e[92].electronegativity = 1.38
e[93].electronegativity = 1.36
e[94].electronegativity = 1.28
e[95].electronegativity = 1.3
e[96].electronegativity = 1.3
e[97].electronegativity = 1.3
e[98].electronegativity = 1.3
e[99].electronegativity = 1.3
e[100].electronegativity = 1.3
e[101].electronegativity = 1.3
e[102].electronegativity = 1.3
e[103].electronegativity = 1.3
# ionization energy (in electronvolts].ionization_energy
e[1].ionization_energy = 13.598
e[2].ionization_energy = 24.587000
e[3].ionization_energy = 5.392000
e[4].ionization_energy = 9.322000
e[5].ionization_energy = 8.298000
e[6].ionization_energy = 11.260000
e[7].ionization_energy = 14.534000
e[8].ionization_energy = 13.618000
e[9].ionization_energy = 17.422000
e[10].ionization_energy = 21.564000
e[11].ionization_energy = 5.139000
e[12].ionization_energy = 7.646000
e[13].ionization_energy = 5.986000
e[14].ionization_energy = 8.151000
e[15].ionization_energy = 10.486000
e[16].ionization_energy = 10.360000
e[17].ionization_energy = 12.967000
e[18].ionization_energy = 15.759000
e[19].ionization_energy = 4.341000
e[20].ionization_energy = 6.113000
e[21].ionization_energy = 6.540000
e[22].ionization_energy = 6.820000
e[23].ionization_energy = 6.740000
e[24].ionization_energy = 6.766000
e[25].ionization_energy = 7.435000
e[26].ionization_energy = 7.870000
e[27].ionization_energy = 7.860000
e[28].ionization_energy = 7.635000
e[29].ionization_energy = 7.726000
e[30].ionization_energy = 9.394000
e[31].ionization_energy = 5.999000
e[32].ionization_energy = 7.899000
e[33].ionization_energy = 9.810000
e[34].ionization_energy = 9.752000
e[35].ionization_energy = 11.814000
e[36].ionization_energy = 13.999000
e[37].ionization_energy = 4.177000
e[38].ionization_energy = 5.695000
e[39].ionization_energy = 6.380000
e[40].ionization_energy = 6.840000
e[41].ionization_energy = 6.880000
e[42].ionization_energy = 7.099000
e[43].ionization_energy = 7.280000
e[44].ionization_energy = 7.370000
e[45].ionization_energy = 7.460000
e[46].ionization_energy = 8.340000
e[47].ionization_energy = 7.576000
e[48].ionization_energy = 8.993000
e[49].ionization_energy = 5.786000
e[50].ionization_energy = 7.344000
e[51].ionization_energy = 8.641000
e[52].ionization_energy = 9.009000
e[53].ionization_energy = 10.451000
e[54].ionization_energy = 12.130000
e[55].ionization_energy = 3.894000
e[56].ionization_energy = 5.212000
e[57].ionization_energy = 5.577000
e[58].ionization_energy = 5.470000
e[59].ionization_energy = 5.420000
e[60].ionization_energy = 5.490000
e[61].ionization_energy = 5.550000
e[62].ionization_energy = 5.630000
e[63].ionization_energy = 5.670000
e[64].ionization_energy = 6.140000
e[65].ionization_energy = 5.850000
e[66].ionization_energy = 5.930000
e[67].ionization_energy = 6.020000
e[68].ionization_energy = 6.100000
e[69].ionization_energy = 6.180000
e[70].ionization_energy = 6.254000
e[71].ionization_energy = 5.426000
e[72].ionization_energy = 7.000000
e[73].ionization_energy = 7.890000
e[74].ionization_energy = 7.980000
e[75].ionization_energy = 7.880000
e[76].ionization_energy = 8.700000
e[77].ionization_energy = 9.100000
e[78].ionization_energy = 9.000000
e[79].ionization_energy = 9.255000
e[80].ionization_energy = 10.437000
e[81].ionization_energy = 6.108000
e[82].ionization_energy = 6.108000
e[83].ionization_energy = 7.289000
e[84].ionization_energy = 8.420000
e[85].ionization_energy = 9.500000
e[86].ionization_energy = 10.748000
e[87].ionization_energy = 4.000000
e[88].ionization_energy = 5.279000
e[89].ionization_energy = 6.900000
e[90].ionization_energy = 6.950000
e[91].ionization_energy = 0.000000
e[92].ionization_energy = 6.080000
e[93].ionization_energy = 0.000000
e[94].ionization_energy = 5.800000
e[95].ionization_energy = 6.000000
e[96].ionization_energy = 0.000000
e[97].ionization_energy = 0.000000
e[98].ionization_energy = 0.000000
e[99].ionization_energy = 0.000000
e[100].ionization_energy = 0.000000
e[101].ionization_energy = 0.000000
e[102].ionization_energy = 0.000000
e[103].ionization_energy = 0.000000
# Ionic Radius (picometers)
# Radius for smallest charge where more than one possible
# Radius for H is for hydride
# 0 for those not available or those that don't form ions
e[1].ionic_radius = 154
e[2].ionic_radius = 0
e[3].ionic_radius = 78
e[4].ionic_radius = 34
e[5].ionic_radius = 23
e[6].ionic_radius = 260
e[7].ionic_radius = 171
e[8].ionic_radius = 132
e[9].ionic_radius = 133
e[10].ionic_radius = 112
e[11].ionic_radius = 98
e[12].ionic_radius = 78
e[13].ionic_radius = 57
e[14].ionic_radius = 271
e[15].ionic_radius = 212
e[16].ionic_radius = 184
e[17].ionic_radius = 181
e[18].ionic_radius = 154
e[19].ionic_radius = 133
e[20].ionic_radius = 106
e[21].ionic_radius = 83
e[22].ionic_radius = 80
e[23].ionic_radius = 72
e[24].ionic_radius = 84
e[25].ionic_radius = 91
e[26].ionic_radius = 82
e[27].ionic_radius = 82
e[28].ionic_radius = 78
e[29].ionic_radius = 96
e[30].ionic_radius = 83
e[31].ionic_radius = 113
e[32].ionic_radius = 90
e[33].ionic_radius = 69
e[34].ionic_radius = 69
e[35].ionic_radius = 196
e[36].ionic_radius = 169
e[37].ionic_radius = 149
e[38].ionic_radius = 127
e[39].ionic_radius = 106
e[40].ionic_radius = 109
e[41].ionic_radius = 74
e[42].ionic_radius = 92
e[43].ionic_radius = 95
e[44].ionic_radius = 77
e[45].ionic_radius = 86
e[46].ionic_radius = 86
e[47].ionic_radius = 113
e[48].ionic_radius = 114
e[49].ionic_radius = 132
e[50].ionic_radius = 93
e[51].ionic_radius = 89
e[52].ionic_radius = 211
e[53].ionic_radius = 220
e[54].ionic_radius = 190
e[55].ionic_radius = 165
e[56].ionic_radius = 143
e[57].ionic_radius = 122
e[58].ionic_radius = 107
e[59].ionic_radius = 106
e[60].ionic_radius = 104
e[61].ionic_radius = 106
e[62].ionic_radius = 111
e[63].ionic_radius = 112
e[64].ionic_radius = 97
e[65].ionic_radius = 93
e[66].ionic_radius = 91
e[67].ionic_radius = 89
e[68].ionic_radius = 89
e[69].ionic_radius = 87
e[70].ionic_radius = 113
e[71].ionic_radius = 85
e[72].ionic_radius = 84
e[73].ionic_radius = 72
e[74].ionic_radius = 68
e[75].ionic_radius = 72
e[76].ionic_radius = 89
e[77].ionic_radius = 89
e[78].ionic_radius = 85
e[79].ionic_radius = 137
e[80].ionic_radius = 127
e[81].ionic_radius = 149
e[82].ionic_radius = 132
e[83].ionic_radius = 96
e[84].ionic_radius = 65
e[85].ionic_radius = 227
e[86].ionic_radius = 0
e[87].ionic_radius = 180
e[88].ionic_radius = 152
e[89].ionic_radius = 118
e[90].ionic_radius = 101
e[91].ionic_radius = 113
e[92].ionic_radius = 103
e[93].ionic_radius = 110
e[94].ionic_radius = 108
e[95].ionic_radius = 107
e[96].ionic_radius = 119
e[97].ionic_radius =118
e[98].ionic_radius = 117
e[99].ionic_radius = 116
e[100].ionic_radius = 115
e[101].ionic_radius = 114
e[102].ionic_radius = 113
e[103].ionic_radius = 112
# Thermal Conditions (W/mK at 300K)
# 0 for those not available
e[1].thermal_cond = 0.1815
e[2].thermal_cond = 0.152
e[3].thermal_cond = 84.7
e[4].thermal_cond = 200
e[5].thermal_cond = 27
e[6].thermal_cond = 1960
e[7].thermal_cond = 0.02598
e[8].thermal_cond = 0.2674
e[9].thermal_cond = 0.0279
e[10].thermal_cond = 0.0493
e[11].thermal_cond = 141
e[12].thermal_cond = 156
e[13].thermal_cond = 273
e[14].thermal_cond = 148
e[15].thermal_cond = 0.235
e[16].thermal_cond = 0.269
e[17].thermal_cond = 0.0089
e[18].thermal_cond = 0.0177
e[19].thermal_cond = 102.4
e[20].thermal_cond = 200
e[21].thermal_cond = 15.8
e[22].thermal_cond = 21.9
e[23].thermal_cond = 30.7
e[24].thermal_cond = 93.7
e[25].thermal_cond = 7.82
e[26].thermal_cond = 80.2
e[27].thermal_cond = 100
e[28].thermal_cond = 90.7
e[29].thermal_cond = 401
e[30].thermal_cond = 116
e[31].thermal_cond = 40.6
e[32].thermal_cond = 59.9
e[33].thermal_cond = 50.0
e[34].thermal_cond = 2.04
e[35].thermal_cond = 0.122
e[36].thermal_cond = 0.00949
e[37].thermal_cond = 58.2
e[38].thermal_cond = 35.3
e[39].thermal_cond = 17.2
e[40].thermal_cond = 22.7
e[41].thermal_cond = 53.7
e[42].thermal_cond = 138
e[43].thermal_cond = 50.6
e[44].thermal_cond = 117
e[45].thermal_cond = 150
e[46].thermal_cond = 71.8
e[47].thermal_cond = 429
e[48].thermal_cond = 96.8
e[49].thermal_cond = 81.6
e[50].thermal_cond = 66.6
e[51].thermal_cond = 24.3
e[52].thermal_cond = 2.35
e[53].thermal_cond = 0.449
e[54].thermal_cond = 0.00569
e[55].thermal_cond = 35.9
e[56].thermal_cond = 18.4
e[57].thermal_cond = 13.5
e[58].thermal_cond = 11.4
e[59].thermal_cond = 12.5
e[60].thermal_cond = 16.5
e[61].thermal_cond = 17.9
e[62].thermal_cond = 13.3
e[63].thermal_cond = 13.9
e[64].thermal_cond = 10.6
e[65].thermal_cond = 11.1
e[66].thermal_cond = 10.7
e[67].thermal_cond = 16.2
e[68].thermal_cond = 14.3
e[69].thermal_cond = 16.8
e[70].thermal_cond = 34.9
e[71].thermal_cond = 16.4
e[72].thermal_cond = 23
e[73].thermal_cond = 57.5
e[74].thermal_cond = 174
e[75].thermal_cond = 47.9
e[76].thermal_cond = 87.6
e[77].thermal_cond = 147
e[78].thermal_cond = 71.6
e[79].thermal_cond = 317
e[80].thermal_cond = 8.34
e[81].thermal_cond = 46.1
e[82].thermal_cond = 35.3
e[83].thermal_cond = 7.87
e[84].thermal_cond = 20
e[85].thermal_cond = 1.7
e[86].thermal_cond = 0.00364
e[87].thermal_cond = 15
e[88].thermal_cond = 18.6
e[89].thermal_cond = 12
e[90].thermal_cond = 54.0
e[91].thermal_cond = 47
e[92].thermal_cond = 27.6
e[93].thermal_cond = 6.3
e[94].thermal_cond = 6.74
e[95].thermal_cond = 10
e[96].thermal_cond = 10
e[97].thermal_cond = 10
e[98].thermal_cond = 10
e[99].thermal_cond = 10
e[100].thermal_cond = 10
e[101].thermal_cond = 10
e[102].thermal_cond = 10
e[103].thermal_cond = 10
# mpt.m creates e[deg C].melting_point
e[1].melting_point=-259.14
e[2].melting_point=-272.2
e[3].melting_point=180.54
e[4].melting_point=1278.000000
e[5].melting_point=2300.
e[6].melting_point=3550.000000
e[7].melting_point=-209.86
e[8].melting_point=-218.4
e[9].melting_point=-219.62
e[10].melting_point=-248.67
e[11].melting_point=97.81
e[12].melting_point=648.8
e[13].melting_point=660.37
e[14].melting_point=1410.
e[15].melting_point=44.100000
e[16].melting_point=112.8
e[17].melting_point=-100.98
e[18].melting_point=-189.2
e[19].melting_point=63.65
e[20].melting_point=839.000
e[21].melting_point=1541.
e[22].melting_point=1660.
e[23].melting_point=1890.
e[24].melting_point=1857.
e[25].melting_point=1244.
e[26].melting_point=1553.
e[27].melting_point=1495.
e[28].melting_point=1453.
e[29].melting_point=1083.4
e[30].melting_point=419.58
e[31].melting_point=29.78
e[32].melting_point=937.4
e[33].melting_point=817.00
e[34].melting_point=217.
e[35].melting_point=-7.2
e[36].melting_point=-156.6
e[37].melting_point=38.89
e[38].melting_point=769.
e[39].melting_point=1522
e[40].melting_point=1852.00
e[41].melting_point=2468.
e[42].melting_point=2617.
e[43].melting_point=2172.
e[44].melting_point=2310.
e[45].melting_point=1966
e[46].melting_point=1552.
e[47].melting_point=961.93
e[48].melting_point=320.9
e[49].melting_point=156.61
e[50].melting_point=231.9681
e[51].melting_point=630.74
e[52].melting_point=449.5
e[53].melting_point=113.5
e[54].melting_point=-111.9
e[55].melting_point=28.40
e[56].melting_point=725.
e[57].melting_point=921
e[58].melting_point=799
e[59].melting_point=931
e[60].melting_point=1021
e[61].melting_point=1168
e[62].melting_point=1077
e[63].melting_point=822
e[64].melting_point=1313
e[65].melting_point=1356
e[66].melting_point=1356
e[67].melting_point=1474
e[68].melting_point=1529
e[69].melting_point=1545
e[70].melting_point=819
e[71].melting_point=1663
e[72].melting_point=2227.0
e[73].melting_point=2996
e[74].melting_point=3410.
e[75].melting_point=3180.
e[76].melting_point=3045.
e[77].melting_point=2410.
e[78].melting_point=1772.
e[79].melting_point=1064.43
e[80].melting_point=-38.87
e[81].melting_point=303.5
e[82].melting_point=327.502
e[83].melting_point=271.3
e[84].melting_point=254.
e[85].melting_point=302.
e[86].melting_point=-71.
e[87].melting_point=27.
e[88].melting_point=700.
e[89].melting_point=1050.
e[90].melting_point=1750.
e[91].melting_point=1554.000000
e[92].melting_point=1132.3
e[93].melting_point=640.
e[94].melting_point=641.
e[95].melting_point=994.
e[96].melting_point=1340.
e[97].melting_point=986.
e[98].melting_point=900.0000
# bpt.m creates e[deg C].boiling_point
e[1].boiling_point=-252.87
e[2].boiling_point=-268.934
e[3].boiling_point=1347
e[4].boiling_point=2870.0
e[5].boiling_point=2550
e[6].boiling_point=4827.0
e[7].boiling_point=-195.8
e[8].boiling_point=-183.962
e[9].boiling_point=-188.14
e[10].boiling_point=-246.048
e[11].boiling_point=882.9
e[12].boiling_point=1090
e[13].boiling_point=2467
e[14].boiling_point=2355
e[15].boiling_point=280
e[16].boiling_point=444.674
e[17].boiling_point=-34.6
e[18].boiling_point=-185.7
e[19].boiling_point=774
e[20].boiling_point=1484
e[21].boiling_point=2831
e[22].boiling_point=3287
e[23].boiling_point=3380
e[24].boiling_point=2672
e[25].boiling_point=1962
e[26].boiling_point=2750
e[27].boiling_point=2870
e[28].boiling_point=2732
e[29].boiling_point=2567
e[30].boiling_point=907
e[31].boiling_point=2403
e[32].boiling_point=2830
e[33].boiling_point=613.0
e[34].boiling_point=684.9
e[35].boiling_point=58.78
e[36].boiling_point=-152.30
e[37].boiling_point=688
e[38].boiling_point=1384
e[39].boiling_point=3338
e[40].boiling_point=4377
e[41].boiling_point=4742
e[42].boiling_point=4612
e[43].boiling_point=4877
e[44].boiling_point=3900
e[45].boiling_point=3727
e[46].boiling_point=3140
e[47].boiling_point=2212
e[48].boiling_point=765
e[49].boiling_point=2080
e[50].boiling_point=2270
e[51].boiling_point=1750
e[52].boiling_point=989.8
e[53].boiling_point=184.35
e[54].boiling_point=-107.100000
e[55].boiling_point=678.4
e[56].boiling_point=1640
e[57].boiling_point=3457
e[58].boiling_point=3426
e[59].boiling_point=3512
e[60].boiling_point=3068
e[61].boiling_point=2700
e[62].boiling_point=1791
e[63].boiling_point=1597
e[64].boiling_point=3266
e[65].boiling_point=3123
e[66].boiling_point=2562
e[67].boiling_point=2695
e[68].boiling_point=2863
e[69].boiling_point=1947
e[70].boiling_point=1194
e[71].boiling_point=3395
e[72].boiling_point=4602
e[73].boiling_point=5425
e[74].boiling_point=5660
e[75].boiling_point=5627
e[76].boiling_point=5027
e[77].boiling_point=4130
e[78].boiling_point=3827
e[79].boiling_point=2807
e[80].boiling_point=356.58
e[81].boiling_point=1457
e[82].boiling_point=1740
e[83].boiling_point=560
e[84].boiling_point=962
e[85].boiling_point=337
e[86].boiling_point=-61.8
e[87].boiling_point=677
e[88].boiling_point=1140
e[86].boiling_point=3200
e[90].boiling_point=4790
e[92].boiling_point=3818
e[93].boiling_point=3902
e[94].boiling_point=3232
e[95].boiling_point=2607
for i in range(1,nelements+1):
e[i].create_var_dict()
#end for
#for i in range(len(e)):
# e[i].create_string_representation()
##end for
isotope_masses = obj(
H = {1:1.00782503207, 2:2.0141017778, 3:3.0160492777},
He = {3:3.0160293191, 4:4.00260325415},
Li = {6:6.015122795, 7:7.01600455},
Be = {9:9.0121822},
B = {10:10.0129370, 11:11.0093054},
C = {12:12.0000000, 13:13.0033548378, 14:14.003241989},
N = {14:14.0030740048, 15:15.0001088982},
O = {16:15.99491461956, 17:16.99913170, 18:17.9991610},
F = {19:18.99840322},
Ne = {20:19.9924401754, 21:20.99384668, 22:21.991385114},
Na = {23:22.9897692809},
Mg = {24:23.985041700, 25:24.98583692, 26:25.982592929},
Al = {27:26.98153863},
Si = {28:27.9769265325, 29:28.976494700, 30:29.97377017},
P = {31:30.97376163},
S = {32:31.97207100, 33:32.97145876, 34:33.96786690, 36:35.96708076},
Cl = {35:34.96885268, 37:36.96590259},
Ar = {36:35.967545106, 38:37.9627324, 40:39.9623831225},
K = {39:38.96370668, 40:39.96399848, 41:40.96182576},
Ca = {40:39.96259098, 42:41.95861801, 43:42.9587666, 44:43.9554818, 46:45.9536926, 48:47.952534},
Sc = {45:44.9559119},
Ti = {46:45.9526316, 47:46.9517631, 48:47.9479463, 49:48.9478700, 50:49.9447912},
V = {50:49.9471585, 51:50.9439595},
Cr = {50:49.9460442, 52:51.9405075, 53:52.9406494, 54:53.9388804},
Mn = {55:54.9380451},
Fe = {54:53.9396105, 56:55.9349375, 57:56.9353940, 58:57.9332756},
Co = {59:58.9331950},
Ni = {58:57.9353429, 60:59.9307864, 61:60.9310560, 62:61.9283451, 64:63.9279660},
Cu = {63:62.9295975, 65:64.9277895},
Zn = {64:63.9291422, 66:65.9260334, 67:66.9271273, 68:67.9248442, 70:69.9253193},
Ga = {69:68.9255736, 71:70.9247013},
Ge = {70:69.9242474, 72:71.9220758, 73:72.9234589, 74:73.9211778, 76:75.9214026},
As = {75:74.9215965},
Se = {74:73.9224764, 76:75.9192136, 77:76.9199140, 78:77.9173091, 80:79.9165213, 82:81.9166994},
Br = {79:78.9183371, 81:80.9162906},
Kr = {78:77.9203648, 80:79.9163790, 82:81.9134836, 83:82.914136, 84:83.911507, 86:85.91061073},
Rb = {85:84.911789738, 87:86.909180527},
Sr = {84:83.913425, 86:85.9092602, 87:86.9088771, 88:87.9056121},
Y = {89:88.9058483},
Zr = {90:89.9047044, 91:90.9056458, 92:91.9050408, 94:93.9063152, 96:95.9082734},
Nb = {93:92.9063781},
Mo = {92:91.906811, 94:93.9050883, 95:94.9058421, 96:95.9046795, 97:96.9060215, 98:97.9054082, 100:99.907477},
Tc = {97:96.906365, 98:97.907216, 99:98.9062547},
Ru = {96:95.907598, 98:97.905287, 99:98.9059393, 100:99.9042195, 101:100.9055821, 102:101.9043493, 104:103.905433},
Rh = {103:102.905504},
Pd = {102:101.905609, 104:103.904036, 105:104.905085, 106:105.903486, 108:107.903892, 110:109.905153},
Ag = {107:106.905097, 109:108.904752},
Cd = {106:105.906459, 108:107.904184, 110:109.9030021, 111:110.9041781, 112:111.9027578, 113:112.9044017, 114:113.9033585, 116:115.904756},
In = {113:112.904058, 115:114.903878},
Sn = {112:111.904818, 114:113.902779, 115:114.903342, 116:115.901741, 117:116.902952, 118:117.901603, 119:118.903308, 120:119.9021947, 122:121.9034390, 124:123.9052739},
Sb = {121:120.9038157, 123:122.9042140},
Te = {120:119.904020, 122:121.9030439, 123:122.9042700, 124:123.9028179, 125:124.9044307, 126:125.9033117, 128:127.9044631, 130:129.9062244},
I = {127:126.904473},
Xe = {124:123.9058930, 126:125.904274, 128:127.9035313, 129:128.9047794, 130:129.9035080, 131:130.9050824, 132:131.9041535, 134:133.9053945, 136:135.907219},
Cs = {133:132.905451933},
Ba = {130:129.9063208, 132:131.9050613, 134:133.9045084, 135:134.9056886, 136:135.9045759, 137:136.9058274, 138:137.9052472},
La = {138:137.907112, 139:138.9063533},
Ce = {136:135.907172, 138:137.905991, 140:139.9054387, 142:141.909244},
Pr = {141:140.9076528},
Nd = {142:141.9077233, 143:142.9098143, 144:143.9100873, 145:144.9125736, 146:145.9131169, 148:147.916893, 150:149.920891},
Pm = {145:144.912749, 147:146.9151385},
Sm = {144:143.911999, 147:146.9148979, 148:147.9148227, 149:148.9171847, 150:149.9172755, 152:151.9197324, 154:153.9222093},
Eu = {151:150.9198502, 153:152.9212303},
Gd = {152:151.9197910, 154:153.9208656, 155:154.9226220, 156:155.9221227, 157:156.9239601, 158:157.9241039, 160:159.9270541},
Tb = {159:158.9253468},
Dy = {156:155.924283, 158:157.924409, 160:159.9251975, 161:160.9269334, 162:161.9267984, 163:162.9287312, 164:163.9291748},
Ho = {165:164.9303221},
Er = {162:161.928778, 164:163.929200, 166:165.9302931, 167:166.9320482, 168:167.9323702, 170:169.9354643},
Tm = {169:168.9342133},
Yb = {168:167.933897, 170:169.9347618, 171:170.9363258, 172:171.9363815, 173:172.9382108, 174:173.9388621, 176:175.9425717},
Lu = {175:174.9407718, 176:175.9426863},
Hf = {174:173.940046, 176:175.9414086, 177:176.9432207, 178:177.9436988, 179:178.9458161, 180:179.9465500},
Ta = {180:179.9474648, 181:180.9479958},
W = {180:179.946704, 182:181.9482042, 183:182.9502230, 184:183.9509312, 186:185.9543641},
Re = {185:184.9529550, 187:186.9557531},
Os = {184:183.9524891, 186:185.9538382, 187:186.9557505, 188:187.9558382, 189:188.9581475, 190:189.9584470, 192:191.9614807},
Ir = {191:190.9605940, 193:192.9629264},
Pt = {190:189.959932, 192:191.9610380, 194:193.9626803, 195:194.9647911, 196:195.9649515, 198:197.967893},
Au = {197:196.9665687},
Hg = {196:195.965833, 198:197.9667690, 199:198.9682799, 200:199.9683260, 201:200.9703023, 202:201.9706430, 204:203.9734939},
Tl = {203:202.9723442, 205:204.9744275},
Pb = {204:203.9730436, 206:205.9744653, 207:206.9758969, 208:207.9766521},
Bi = {209:208.9803987},
Po = {209:208.9824304, 210:209.9828737},
At = {210:209.987148, 211:210.9874963},
Rn = {211:210.990601, 220:220.0113940, 222:222.0175777},
Fr = {223:223.0197359},
Ra = {223:223.0185022, 224:224.0202118, 226:226.0254098, 228:228.0310703},
Ac = {227:227.0277521},
Th = {230:230.0331338, 232:232.0380553},
Pa = {231:231.0358840},
U = {233:233.0396352, 234:234.0409521, 235:235.0439299, 236:236.0455680, 238:238.0507882},
Np = {236:236.046570, 237:237.0481734},
Pu = {238:238.0495599, 239:239.0521634, 240:240.0538135, 241:241.0568515, 242:242.0587426, 244:244.064204},
Am = {241:241.0568291, 243:243.0613811},
Cm = {243:243.0613891, 244:244.0627526, 245:245.0654912, 246:246.0672237, 247:247.070354, 248:248.072349},
Bk = {247:247.070307, 249:249.0749867},
Cf = {249:249.0748535, 250:250.0764061, 251:251.079587, 252:252.081626},
Es = {252:252.082980},
Fm = {257:257.095105},
Md = {258:258.098431, 260:260.10365},
No = {259:259.10103},
Lr = {262:262.10963},
Rf = {265:265.11670},
Db = {268:268.12545},
Sg = {271:271.13347},
Bh = {272:272.13803},
Hs = {270:270.13465},
Mt = {276:276.15116},
Ds = {281:281.16206},
Rg = {280:280.16447},
Cn = {285:285.17411}
)
self.nelements = nelements
self.simple_elements = e
self.elements = obj()
for i in range(1,self.nelements+1):
elem = self.simple_elements[i]
element = Element(elem)
self.elements[elem.symbol] = element
self[elem.symbol] = element
#end for
isotopes = obj()
for symbol,element in self.elements.iteritems():
elem_isotopes = obj()
for mass_number,mass in isotope_masses[symbol].iteritems():
isotope = element.copy()
isotope.atomic_weight = phys_value_dict(mass,'amu')
elem_isotopes[mass_number] = isotope
#end for
isotopes[symbol] = elem_isotopes
#end for
self.isotopes = isotopes
#end def __init__
def show(self):
for i in range(self.nelements):
print
print self.elements[i].string_rep
#end for
#end def show
#end class PeriodicTable
pt = PeriodicTable()
periodic_table = pt
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