1125 lines
23 KiB
Python
1125 lines
23 KiB
Python
#Additional coellected constants, based on Fritz collection.
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elementName = {'H' :'Hydrogen',
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'He':'Helium',
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'Li':'Lithium',
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'Be':'Beryllium',
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'B':'Boron',
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'C':'Carbon',
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'N':'Nitrogen',
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'O':'Oxygen',
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'F':'Fluorine',
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'Ne':'Neon',
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'Na':'Sodium',
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'Mg':'Magnesium',
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'Al':'Aluminium',
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'Si':'Silicon',
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'P':'Phosphorus',
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'S':'Sulfur',
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'Cl':'Chlorine',
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'Ar':'Argon',
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'K':'Potassium',
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'Ca':'Calcium',
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'Sc':'Scandium',
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'Ti':'Titanium',
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'V':'Vanadium',
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'Cr':'Chromium',
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'Mn':'Manganese',
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'Fe':'Iron',
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'Co':'Cobalt',
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'Ni':'Nickel',
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'Cu':'Copper',
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'Zn':'Zinc',
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'Ga':'Gallium',
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'Ge':'Germanium',
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'As':'Arsenic',
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'Se':'Selenium',
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'Br':'Bromine',
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'Kr':'Krypton',
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'Rb':'Rubidium',
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'Sr':'Strontium',
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'Y':'Yttrium',
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'Zr':'Zirconium',
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'Nb':'Niobium',
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'Mo':'Molybdenum',
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'Tc':'Technetium',
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'Ru':'Ruthenium',
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'Rh':'Rhodium',
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'Pd':'Palladium',
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'Ag':'Silver',
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'Cd':'Cadmium',
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'In':'Indium',
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'Sn':'Tin',
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'Sb':'Antimony',
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'Te':'Tellurium',
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'I':'Iodine',
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'Xe':'Xenon',
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'Cs':'Caesium',
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'Ba':'Barium',
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'La':'Lanthanum',
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'Ce':'Cerium',
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'Pr':'Praseodymium',
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'Nd':'Neodymium',
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'Pm':'Promethium',
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'Sm':'Samarium',
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'Eu':'Europium',
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'Gd':'Gadolinium',
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'Tb':'Terbium',
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'Dy':'Dysprosium',
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'Ho':'Holmium',
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'Er':'Erbium',
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'Tm':'Thulium',
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'Yb':'Ytterbium',
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'Lu':'Lutetium',
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'Hf':'Hafnium',
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'Ta':'Tantalum',
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'W':'Tungsten',
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'Re':'Rhenium',
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'Os':'Osmium',
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'Ir':'Iridium',
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'Pt':'Platinum',
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'Au':'Gold',
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'Hg':'Mercury',
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'Tl':'Thallium',
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'Pb':'Lead',
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'Bi':'Bismuth',
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'Po':'Polonium',
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'At':'Astatine',
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'Rn':'Radon',
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'Fr':'Francium',
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'Ra':'Radium',
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'Ac':'Actinium',
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'Th':'Thorium',
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'Pa':'Protactinium',
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'U':'Uranium',
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'Np':'Neptunium',
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'Pu':'Plutonium'
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}
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# Chemical Formula Aliases
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alias={'Air':'N1.562O.42C.0003Ar.0094',
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'air':'N1.562O.42C.0003Ar.0094',
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'C*':'C',
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'mylar':'C10H8O4',
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'Mylar':'C10H8O4',
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'polyimide':'C22H10N2O5',
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'Polyimide':'C22H10N2O5',
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'kapton':'C22H10N2O5',
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'Kapton':'C22H10N2O5',
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'304SS':'Fe.68Cr.2Ni.1Mn.02',
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'Acetone':'C3H6O',
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'acetone':'C3H6O',
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'PMMA':'C5H8O2',
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'Teflon':'C2F4',
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'teflon':'C2F4',
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'Toluene':'C7H8',
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'toluene':'C7H8',
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'FS':'SiO2',
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'GGG':'Gd3Ga5O12',
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'quartz':'SiO2',
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'Quartz':'SiO2',
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'Silica':'SiO2',
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'silica':'SiO2',
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'water':'H2O',
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'Water':'H2O',
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'Calcite':'CaCO3',
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'calcite':'CaCO3',
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'YAG':'Y3Al5O12',
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'yag':'Y3Al5O12',
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'Sapphire':'Al2O3',
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'sapphire':'Al2O3',
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'Blood':'CHN.3O7.6',
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'LMSO':'La0.7Sr0.3MnO3',
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'blood':'CHN.3O7.6',
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'Bone':'C1.5H0.3O4.3N0.4PCa2.2',
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'bone':'C1.5H0.3O4.3N0.4PCa2.2',
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'IF1':'Be0.9983O0.0003Al0.0001Ca0.0002C0.0003Cr0.000035Co0.000005Cu0.00005Fe0.0003Pb0.000005Mg0.00006Mn0.00003Mo0.00001Ni0.0002Si0.0001Ag0.000005Ti0.00001Zn0.0001',
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'PF60':'Be.994O.004Al.0005B.000003Cd.0000002Ca.0001C.0006Cr.0001Co.00001Cu.0001Fe.0008Pb.00002Li.000003Mg.00049Mn.0001Mo.00002Ni.0002N.0003Si.0004Ag.00001'
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}
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# Atomic Number
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elementZ = {'H' :1,
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'He':2,
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'Li':3,
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'Be':4,
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'B':5,
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'C':6,
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'N':7,
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'O':8,
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'F':9,
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'Ne':10,
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'Na':11,
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'Mg':12,
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'Al':13,
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'Si':14,
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'P':15,
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'S':16,
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'Cl':17,
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'Ar':18,
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'K':19,
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'Ca':20,
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'Sc':21,
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'Ti':22,
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'V':23,
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'Cr':24,
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'Mn':25,
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'Fe':26,
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'Co':27,
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'Ni':28,
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'Cu':29,
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'Zn':30,
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'Ga':31,
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'Ge':32,
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'As':33,
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'Se':34,
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'Br':35,
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'Kr':36,
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'Rb':37,
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'Sr':38,
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'Y':39,
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'Zr':40,
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'Nb':41,
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'Mo':42,
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'Tc':43,
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'Ru':44,
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'Rh':45,
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'Pd':46,
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'Ag':47,
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'Cd':48,
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'In':49,
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'Sn':50,
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'Sb':51,
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'Te':52,
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'I':53,
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'Xe':54,
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'Cs':55,
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'Ba':56,
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'La':57,
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'Ce':58,
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'Pr':59,
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'Nd':60,
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'Pm':61,
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'Sm':62,
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'Eu':63,
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'Gd':64,
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'Tb':65,
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'Dy':66,
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'Ho':67,
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'Er':68,
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'Tm':69,
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'Yb':70,
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'Lu':71,
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'Hf':72,
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'Ta':73,
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'W':74,
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'Re':75,
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'Os':76,
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'Ir':77,
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'Pt':78,
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'Au':79,
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'Hg':80,
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'Tl':81,
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'Pb':82,
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'Bi':83,
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'Po':84,
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'At':85,
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'Rn':86,
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'Fr':87,
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'Ra':88,
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'Ac':89,
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'Th':90,
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'Pa':91,
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'U':92,
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'Np':93,
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'Pu':94
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}
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# Atomic Weight, unit are amu
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AtomicMass = {'H' :1.00794,
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'He':4.002602,
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'Li':6.941,
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'Be':9.012182,
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'B':10.811,
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'C':12.0107,
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'N':14.0067,
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'O':15.9994,
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'F':18.9984032,
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'Ne':20.1797,
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'Na':22.98976928,
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'Mg':24.3050,
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'Al':26.9815386,
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'Si':28.0855,
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'P':30.973762,
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'S':32.065,
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'Cl':35.453,
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'Ar':39.948,
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'K':39.0983,
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'Ca':40.078,
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'Sc':44.955912,
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'Ti':47.867,
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'V':50.9415,
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'Cr':51.9961,
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'Mn':54.938045,
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'Fe':55.845,
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'Co':58.933195,
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'Ni':58.6934,
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'Cu':63.546,
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'Zn':65.38,
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'Ga':69.723,
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'Ge':72.64,
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'As':74.92160,
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'Se':78.96,
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'Br':79.904,
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'Kr':83.798,
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'Rb':85.4678,
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'Sr':87.62,
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'Y':88.90585,
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'Zr':91.224,
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'Nb':92.90638,
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'Mo':95.96,
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'Tc':98,
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'Ru':101.07,
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'Rh':102.90550,
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'Pd':106.42,
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'Ag':107.8682,
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'Cd':112.411,
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'In':114.818,
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'Sn':118.710,
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'Sb':121.760,
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'Te':127.60,
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'I':126.9044,
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'Xe':131.293,
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'Cs':132.9054519,
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'Ba':137.327,
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'La':138.90547,
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'Ce':140.116,
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'Pr':140.90765,
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'Nd':144.242,
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'Pm':145,
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'Sm':150.36,
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'Eu':151.964,
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'Gd':157.25,
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'Tb':158.92535,
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'Dy':162.500,
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'Ho':164.93032,
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'Er':167.259,
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'Tm':168.93421,
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'Yb':173.054,
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'Lu':174.9668,
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'Hf':178.49,
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'Ta':180.94788,
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'W':183.84,
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#'WC':195.85,
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'Re':186.207,
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'Os':190.23,
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'Ir':192.217,
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'Pt':195.084,
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'Au':196.966569,
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'Hg':200.59,
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'Tl':204.3833,
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'Pb':207.2,
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'Bi':208.9804,
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'Po':210,
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'At':210,
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'Rn':222,
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'Fr':223,
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'Ra':226,
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'Ac':227,
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'Th':232.03806,
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'Pa':231.03588,
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'U':238.02891,
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'Np':237,
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'Pu':244
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}
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# Material density in g/cm^3
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Density = {'H' :0.00008988,
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'He':0.0001785,
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'Li':0.543,
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'Be':1.85,
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'B':2.34,
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'C':2.267,
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'N':0.0012506,
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'O':0.001429,
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'F':0.001696,
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'Ne':0.0008999,
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'Na':0.971,
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'Mg':1.738,
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'Al':2.698,
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'Si':2.3296,
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'P':1.82,
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'S':2.067,
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'Cl':0.003214,
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'Ar':0.0017837,
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'K':0.862,
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'Ca':1.54,
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'Sc':2.989,
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'Ti':4.54,
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'V':6.11,
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'Cr':7.15,
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'Mn':7.44,
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'Fe':7.874,
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'Co':8.86,
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'Ni':8.912,
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'Cu':8.96,
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'Zn':7.134,
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'Ga':5.907,
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'Ge':5.323,
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'As':5.776,
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'Se':4.809,
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'Br':3.122,
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'Kr':0.003733,
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'Rb':1.532,
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'Sr':2.64,
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'Y':4.469,
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'Zr':6.506,
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'Nb':8.57,
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'Mo':10.22,
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'Tc':11.5,
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'Ru':12.37,
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'Rh':12.41,
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'Pd':12.02,
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'Ag':10.501,
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'Cd':8.69,
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'In':7.31,
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'Sn':7.287,
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'Sb':6.685,
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'Te':6.232,
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'I':4.93,
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'Xe':0.005887,
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'Cs':1.873,
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'Ba':3.594,
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'La':6.145,
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'Ce':6.77,
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'Pr':6.773,
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'Nd':7.007,
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'Pm':7.26,
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'Sm':7.52,
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'Eu':5.243,
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'Gd':7.895,
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'Tb':8.229,
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'Dy':8.55,
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'Ho':8.795,
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'Er':9.066,
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'Tm':9.321,
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'Yb':6.965,
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'Lu':9.84,
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'Hf':13.31,
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'Ta':16.654,
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'W':19.25,
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'WC':15.8,
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'Re':21.02,
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'Os':22.61,
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'Ir':22.56,
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'Pt':21.46,
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'Au':19.282,
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'Hg':13.5336,
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'Tl':11.85,
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'Pb':11.342,
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'Bi':9.807,
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'Po':9.32,
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'At':7,
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'Rn':0.00973,
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'Fr':1.87,
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'Ra':5.5,
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'Ac':10.07,
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'Th':11.72,
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'Pa':15.37,
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'U':18.95,
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'Np':20.45,
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'Pu':19.84,
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'H2O':1.0,
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'B4C':2.52,
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'SiC':3.217,
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'SiO2':2.2,
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'Al2O3':3.97,
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'ZnSe':5.42,
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'ZnTe':6.34,
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'CdS':6.749,
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'CdSe':7.01,
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'CdTe':7.47,
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'BN':3.49,
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'GaSb':5.619,
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'GaAs':5.316,
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'GaMnAs':5.316,
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'GaP':4.13,
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'InP':4.787,
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'InAs':5.66,
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'InSb':5.775,
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'TaC':13.9,
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'TiB2':4.52,
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'YAG':4.55,
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'CuBe':8.96,
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'ZnO':5.606,
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'SiC2':3.217,
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'AlN':3.3,
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'Si3N4':3.44,
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'CaF2':3.18,
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'LiF':2.635,
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'KF':2.48,
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'PbF2':8.24,
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'SrF2':4.24,
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'KBr':2.75,
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'ZrO2':5.6,
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'Gd3Ga5O12':7.08,
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'CaSiO5':2.4,
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'LaMnO3':5.7,
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'LaAlO3':6.52,
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'La0.7Sr0.3MnO3':6.17,
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'La0.5Ca0.5MnO3':6.3,
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'Fe.68Cr.2Ni.1Mn.02':8.03,
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'CaSO4H4O2':2.32,
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'C10H8O4':1.4,
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'C22H10N2O5':1.43,
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'C3H6O':0.79,
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'C5H8O2':1.19,
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'C2F4':2.2,
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'C7H8':0.867,
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'Y3Al5O12':4.56,
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'CHN.3O7.6':1.06,
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'C1.5H0.3O4.3N0.4PCa2.2':1.92,
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'Be0.9983O0.0003Al0.0001Ca0.0002C0.0003Cr0.000035Co0.000005Cu0.00005Fe0.0003Pb0.000005Mg0.00006Mn0.00003Mo0.00001Ni0.0002Si0.0001Ag0.000005Ti0.00001Zn0.0001':1.85,
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'Be.994O.004Al.0005B.000003Cd.0000002Ca.0001C.0006Cr.0001Co.00001Cu.0001Fe.0008Pb.00002Li.000003Mg.00049Mn.0001Mo.00002Ni.0002N.0003Si.0004Ag.00001':1.85
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}
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# Melting point in K
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meltPoint = {'H' :14.175,
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'He':None,
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'Li':453.85,
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'Be':1560,
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'B':2573,
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'C':3948,
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'N':63.29,
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'O':50.5,
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'F':53.65,
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'Ne':24.703,
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'Na':371,
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'Mg':923,
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'Al':933.4,
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'Si':1683,
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'P':317.25,
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'S':388.51,
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'Cl':172.25,
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'Ar':83.96,
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'K':336.5,
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'Ca':1112,
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'Sc':1812,
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'Ti':1933,
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'V':2175,
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'Cr':2130,
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'Mn':1519,
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'Fe':1808,
|
|
'Co':1768,
|
|
'Ni':1726,
|
|
'Cu':1357.75,
|
|
'Zn':692.88,
|
|
'Ga':302.91,
|
|
'Ge':1211.45,
|
|
'As':1090,
|
|
'Se':494,
|
|
'Br':266.05,
|
|
'Kr':115.93,
|
|
'Rb':312.79,
|
|
'Sr':1042,
|
|
'Y':1799,
|
|
'Zr':2125,
|
|
'Nb':2741,
|
|
'Mo':2890,
|
|
'Tc':2473,
|
|
'Ru':2523,
|
|
'Rh':2239,
|
|
'Pd':1825,
|
|
'Ag':1234,
|
|
'Cd':594.33,
|
|
'In':429.91,
|
|
'Sn':505.21,
|
|
'Sb':904.05,
|
|
'Te':722.8,
|
|
'I':386.65,
|
|
'Xe':161.45,
|
|
'Cs':301.7,
|
|
'Ba':1002,
|
|
'La':1193,
|
|
'Ce':1071,
|
|
'Pr':1204,
|
|
'Nd':1289,
|
|
'Pm':1204,
|
|
'Sm':1345,
|
|
'Eu':1095,
|
|
'Gd':1585,
|
|
'Tb':1630,
|
|
'Dy':1680,
|
|
'Ho':1743,
|
|
'Er':1795,
|
|
'Tm':1818,
|
|
'Yb':1097,
|
|
'Lu':1936,
|
|
'Hf':2500,
|
|
'Ta':3269,
|
|
'W':3680,
|
|
'WC':3168,
|
|
'Re':3453,
|
|
'Os':3300,
|
|
'Ir':2716,
|
|
'Pt':2045,
|
|
'Au':1337.73,
|
|
'Hg':234.43,
|
|
'Tl':577,
|
|
'Pb':600.75,
|
|
'Bi':544.67,
|
|
'Po':527,
|
|
'At':575,
|
|
'Rn':202,
|
|
'Fr':300,
|
|
'Ra':973,
|
|
'Ac':1323,
|
|
'Th':2028,
|
|
'Pa':1873,
|
|
'U':1405,
|
|
'Np':913,
|
|
'Pu':913,
|
|
'SiO2':1995,
|
|
'Gd3Ga5O12':2023,
|
|
'LaMnO3':523, # 523 K phase trans, melt point is 2170 K
|
|
'La0.5Ca0.5MnO3':1300,
|
|
'La0.7Sr0.3MnO3':370, # ferro to para magnetic phase transition
|
|
'LaAlO3':708 # 708 K phase trans, melt point is 2350 K
|
|
}
|
|
|
|
# Boiling point in K
|
|
boilingPoint = {'H':20.28,
|
|
'He':4.22,
|
|
'Li':1615,
|
|
'Be':2742,
|
|
'B':4200,
|
|
'C':4300,
|
|
'N':77.36,
|
|
'O':90.20,
|
|
'F':85.03,
|
|
'Ne':27.07,
|
|
'Na':1156,
|
|
'Mg':1363,
|
|
'Al':2792,
|
|
'Si':3538,
|
|
'P':553,
|
|
'S':717.8,
|
|
'Cl':239.11,
|
|
'Ar':87.30,
|
|
'K':1032,
|
|
'Ca':1757,
|
|
'Sc':3109,
|
|
'Ti':3560,
|
|
'V':3680,
|
|
'Cr':2944,
|
|
'Mn':2334,
|
|
'Fe':3134,
|
|
'Co':3200,
|
|
'Ni':3186,
|
|
'Cu':2835,
|
|
'Zn':1180,
|
|
'Ga':2477,
|
|
'Ge':3106,
|
|
'As':887,
|
|
'Se':958,
|
|
'Br':332,
|
|
'Kr':119.93,
|
|
'Rb':961,
|
|
'Sr':1655,
|
|
'Y':3609,
|
|
'Zr':4682,
|
|
'Nb':5017,
|
|
'Mo':4912,
|
|
'Tc':5150,
|
|
'Ru':4423,
|
|
'Rh':3928,
|
|
'Pd':3236,
|
|
'Ag':2435,
|
|
'Cd':1040,
|
|
'In':2345,
|
|
'Sn':2875,
|
|
'Sb':1860,
|
|
'Te':1261,
|
|
'I':457.4,
|
|
'Xe':165.03,
|
|
'Cs':944,
|
|
'Ba':2170,
|
|
'La':3737,
|
|
'Ce':3716,
|
|
'Pr':3793,
|
|
'Nd':3347,
|
|
'Pm':3273,
|
|
'Sm':2067,
|
|
'Eu':1802,
|
|
'Gd':3546,
|
|
'Tb':3503,
|
|
'Dy':2840,
|
|
'Ho':2993,
|
|
'Er':3503,
|
|
'Tm':2223,
|
|
'Yb':1469,
|
|
'Lu':3675,
|
|
'Hf':4876,
|
|
'Ta':5731,
|
|
'W':5828,
|
|
'Re':5869,
|
|
'Os':5285,
|
|
'Ir':4701,
|
|
'Pt':4098,
|
|
'Au':3129,
|
|
'Hg':630,
|
|
'Tl':1746,
|
|
'Pb':2022,
|
|
'Bi':1837,
|
|
'Po':1235,
|
|
'At':610,
|
|
'Rn':211.3,
|
|
'Fr':950,
|
|
'Ra':2010,
|
|
'Ac':3471,
|
|
'Th':5061,
|
|
'Pa':4300,
|
|
'U':4404,
|
|
'Np':4273,
|
|
'Pu':3501
|
|
}
|
|
|
|
# Dose to reach melting point in eV/atom
|
|
meltDose = {'Li':0.043,
|
|
'Be':0.342,
|
|
'B':0.542,
|
|
'C':0.23,
|
|
'Na':0.022,
|
|
'Mg':0.184,
|
|
'Al':0.186,
|
|
'Si':0.3736,
|
|
'Ti':0.504,
|
|
'Cr':0.734,
|
|
'Mn':0.445,
|
|
'Fe':0.514,
|
|
'Co':0.554,
|
|
'Ni':0.495,
|
|
'Cu':0.308,
|
|
'Zn':0.112,
|
|
'Ga':0.0014,
|
|
'Ge':0.2211,
|
|
'Se':0.0407,
|
|
'Rb':0.0046,
|
|
'Sr':0.2388,
|
|
'Zr':0.5611,
|
|
'Nb':0.7986,
|
|
'Mo':0.9321,
|
|
'Ru':0.583,
|
|
'Rh':0.5,
|
|
'Ag':0.2462,
|
|
'Cd':0.0798,
|
|
'Te':0.1133,
|
|
'Cs':0.0013,
|
|
'Ba':0.2848,
|
|
'Hf':0.7962,
|
|
'Ta':0.9845,
|
|
'W':1.2376,
|
|
'WC':0.9481,
|
|
'Pt':0.4675,
|
|
'Au':0.2736,
|
|
'Pb':0.0883,
|
|
'Bi':0.0653,
|
|
'B4C':0.6344,
|
|
'SiC':1.006,
|
|
'Al2O3':0.5282,
|
|
'ZnSe':0.3781,
|
|
'ZnTe':0.335,
|
|
'CdS':0.359,
|
|
'CdSe':0.307,
|
|
'CdTe':0.272,
|
|
'BN':0.306,
|
|
'GaSb':0.217,
|
|
'GaAs':0.318,
|
|
'GaP':0.326,
|
|
'InP':0.217,
|
|
'InAs':0.242,
|
|
'InSb':0.088,
|
|
'TaC':1.252,
|
|
'TiB2':0.871,
|
|
'YAG':0.449,
|
|
'Y3Al5O12':0.449,
|
|
'CuBe':0.308,
|
|
'ZnO':0.405,
|
|
'SiC2':1.006,
|
|
'SiO2':1.22,
|
|
'AlN':0.213,
|
|
'Si3N4':0.187,
|
|
'ZrO2':0.257,
|
|
'CaSiO5':0.3,
|
|
'304SS':0.28,
|
|
'CaSO4H4O2':0.581,
|
|
}
|
|
|
|
|
|
# Debye temperature in K
|
|
debyeTemp = {
|
|
'Li':344,
|
|
'Be':1440,
|
|
'C':2230,
|
|
'Ne':75,
|
|
'Na':158,
|
|
'Mg':400,
|
|
'Al':428,
|
|
'Si':645,
|
|
'Ar':92,
|
|
'K':91,
|
|
'Ca':230,
|
|
'Sc':360,
|
|
'Ti':420,
|
|
'V':380,
|
|
'Cr':630,
|
|
'Mn':410,
|
|
'Fe':470,
|
|
'Co':445,
|
|
'Ni':450,
|
|
'Cu':343,
|
|
'Zn':327,
|
|
'Ga':320,
|
|
'Ge':374,
|
|
'As':282,
|
|
'Se':90,
|
|
'Kr':72,
|
|
'Rb':56,
|
|
'Sr':147,
|
|
'Y':280,
|
|
'Zr':291,
|
|
'Nb':275,
|
|
'Mo':450,
|
|
'Ru':600,
|
|
'Rh':480,
|
|
'Pd':274,
|
|
'Ag':225,
|
|
'Cd':209,
|
|
'In':108,
|
|
'Sn':200,
|
|
'Sb':211,
|
|
'Te':153,
|
|
'Xe':64,
|
|
'Cs':38,
|
|
'Ba':110,
|
|
'La':142,
|
|
'Gd':200,
|
|
'Dy':210,
|
|
'Yb':120,
|
|
'Lu':210,
|
|
'Hf':252,
|
|
'Ta':240,
|
|
'W':400,
|
|
'Re':430,
|
|
'Os':500,
|
|
'Ir':420,
|
|
'Pt':240,
|
|
'Au':165,
|
|
'Hg':71.9,
|
|
'Tl':78.5,
|
|
'Pb':105,
|
|
'Bi':119,
|
|
'Th':163,
|
|
'U':207,
|
|
'ZnSe':400,
|
|
'ZnTe':223,
|
|
'CdS':219,
|
|
'CdSe':181,
|
|
'CdTe':200,
|
|
'BN':1900,
|
|
'GaSb':265,
|
|
'GaAs':344,
|
|
'GaP':446,
|
|
'InP':321,
|
|
'InAs':249,
|
|
'InSb':202,
|
|
'LaAlO3':720,
|
|
'LaMnO3':500,
|
|
}
|
|
|
|
|
|
# Crytal Lattice type
|
|
# cubic = cubic
|
|
# bcc = body centered cubic
|
|
# fcc = face centered cubic
|
|
# diamond = diamond
|
|
# hcp = hexaganol closed packed
|
|
# hex = hexagonal
|
|
# rhomb = rhombohedral
|
|
# zinc = zinc blende
|
|
latticeType = {'H' :'hcp',
|
|
'He':'hcp',
|
|
'Li':'bcc',
|
|
'Be':'hcp',
|
|
'B':'rhomb',
|
|
'C':'diamond',
|
|
'N':'cubic',
|
|
'Ne':'fcc',
|
|
'Na':'bcc',
|
|
'Mg':'hcp',
|
|
'Al':'fcc',
|
|
'Si':'diamond',
|
|
'Ar':'fcc',
|
|
'K':'bcc',
|
|
'Ca':'fcc',
|
|
'Sc':'hcp',
|
|
'Ti':'hcp',
|
|
'V':'bcc',
|
|
'Cr':'bcc',
|
|
'Mn':'cubic',
|
|
'Fe':'bcc',
|
|
'Co':'hcp',
|
|
'Ni':'fcc',
|
|
'Cu':'fcc',
|
|
'Zn':'hcp',
|
|
'Ge':'diamond',
|
|
'As':'rhomb',
|
|
'Se':'hex',
|
|
'Kr':'fcc',
|
|
'Rb':'bcc',
|
|
'Sr':'fcc',
|
|
'Y':'hcp',
|
|
'Zr':'hcp',
|
|
'Nb':'bcc',
|
|
'Mo':'bcc',
|
|
'Tc':'hcp',
|
|
'Ru':'hcp',
|
|
'Rh':'fcc',
|
|
'Pd':'fcc',
|
|
'Ag':'fcc',
|
|
'Cd':'hcp',
|
|
'In':'tetr',
|
|
'Sn':'diamond',
|
|
'Sb':'rhomb',
|
|
'Te':'hex',
|
|
'Xe':'fcc',
|
|
'Cs':'bcc',
|
|
'Ba':'bcc',
|
|
'La':'hex',
|
|
'Ce':'fcc',
|
|
'Pr':'hex',
|
|
'Nd':'hex',
|
|
'Eu':'bcc',
|
|
'Gd':'hcp',
|
|
'Tb':'hcp',
|
|
'Dy':'hcp',
|
|
'Ho':'hcp',
|
|
'Er':'hcp',
|
|
'Tm':'hcp',
|
|
'Yb':'fcc',
|
|
'Lu':'hcp',
|
|
'Hf':'hcp',
|
|
'Ta':'bcc',
|
|
'W':'bcc',
|
|
'Re':'hcp',
|
|
'Os':'fcc',
|
|
'Ir':'fcc',
|
|
'Pt':'fcc',
|
|
'Au':'fcc',
|
|
'Hg':'rhomb',
|
|
'Tl':'hcp',
|
|
'Pb':'fcc',
|
|
'Bi':'rhomb',
|
|
'Po':'cubic',
|
|
'Ac':'fcc',
|
|
'Th':'fcc',
|
|
'Pa':'tetr',
|
|
'ZnSe':'zinc',
|
|
'ZnTe':'zinc',
|
|
'CdS':'zinc',
|
|
'CdSe':'zinc',
|
|
'CdTe':'zinc',
|
|
'BN':'zinc',
|
|
'GaSb':'zinc',
|
|
'GaAs':'zinc',
|
|
'GaMnAs':'zinc',
|
|
'GaP':'zinc',
|
|
'Gd3Ga5O12':'cubic',
|
|
'InP':'zinc',
|
|
'InAs':'zinc',
|
|
'InSb':'zinc',
|
|
'LaMnO3':'ortho',
|
|
'LaAlO3':'rhomb',
|
|
'LaAlO3':'rhomb',
|
|
'La0.7Sr0.3MnO3':'rhomb',
|
|
'GGG':'cubic'
|
|
}
|
|
|
|
|
|
# Crystal Lattice parameters (a, b, c, alpha, beta, gamma)
|
|
# a,b,c in angstroms
|
|
# alpha, beta, gamma in degrees
|
|
latticeParameters = {'H' :(3.75,3.75,6.12,90,90,120),
|
|
'He':(3.57,3.57,5.83,90,90,120),
|
|
'Li':(3.491,3.491,3.491,90,90,90),
|
|
'Be':(2.2866,2.2866,3.5833,90,90,120),
|
|
'B':(5.06,5.06,5.06,58.06,58.06,58.06),
|
|
'C':(3.567,3.567,3.567,90,90,90),
|
|
'N':(5.66,5.66,5.66,90,90,90),
|
|
'Ne':(4.66,4.66,4.66,90,90,90),
|
|
'Na':(4.225,4.225,4.225,90,90,90),
|
|
'Mg':(3.21,3.21,5.21,90,90,120),
|
|
'Al':(4.05,4.05,4.05,90,90,90),
|
|
'Si':(5.4310205,5.4310205,5.4310205,90,90,90),
|
|
'Ar':(5.31,5.31,5.31,90,90,90),
|
|
'K':(5.225,5.225,5.225,90,90,90),
|
|
'Ca':(5.58,5.58,5.58,90,90,90),
|
|
'Sc':(3.31,3.31,5.27,90,90,120),
|
|
'Ti':(2.95,2.95,4.68,90,90,120),
|
|
'V':(3.03,3.03,3.03,90,90,90),
|
|
'Cr':(2.88,2.88,2.88,90,90,90),
|
|
'Fe':(2.87,2.87,2.87,90,90,90),
|
|
'Co':(2.51,2.51,4.07,90,90,120),
|
|
'Ni':(3.52,3.52,3.52,90,90,90),
|
|
'Cu':(3.61,3.61,3.61,90,90,90),
|
|
'Zn':(2.66,2.66,4.95,90,90,120),
|
|
'Ge':(5.658,5.658,5.658,90,90,90),
|
|
'As':(4.1018,4.1018,4.1018,54.554,54.554,54.554),
|
|
'Kr':(5.64,5.64,5.64,90,90,90),
|
|
'Rb':(5.585,5.585,5.585,90,90,90),
|
|
'Sr':(6.08,6.08,6.08,90,90,90),
|
|
'Y':(3.65,3.65,5.73,90,90,120),
|
|
'Zr':(3.23,3.23,5.15,90,90,120),
|
|
'Nb':(3.3,3.3,3.3,90,90,90),
|
|
'Mo':(3.15,3.15,3.15,90,90,90),
|
|
'Tc':(2.74,2.74,4.4,90,90,120),
|
|
'Ru':(2.71,2.71,4.28,90,90,120),
|
|
'Rh':(3.8,3.8,3.8,90,90,90),
|
|
'Pd':(3.89,3.89,3.89,90,90,90),
|
|
'Ag':(4.09,4.09,4.09,90,90,90),
|
|
'Cd':(2.98,2.98,5.62,90,90,120),
|
|
'In':(3.25,3.25,4.95,90,90,90),
|
|
'Sn':(6.49,6.49,6.49,90,90,90),
|
|
'Sb':(4.4898,4.4898,4.4898,57.233,57.233,57.233),
|
|
'Xe':(6.13,6.13,6.13,90,90,90),
|
|
'Cs':(6.045,6.045,6.045,90,90,90),
|
|
'Ba':(5.02,5.02,5.02,90,90,90),
|
|
'Ce':(5.16,5.16,5.16,90,90,90),
|
|
'Eu':(4.58,4.58,4.58,90,90,90),
|
|
'Gd':(3.63,3.63,5.78,90,90,120),
|
|
'Tb':(3.6,3.6,5.7,90,90,120),
|
|
'Dy':(3.59,3.59,5.65,90,90,120),
|
|
'Ho':(3.58,3.58,5.62,90,90,120),
|
|
'Er':(3.56,3.56,5.59,90,90,120),
|
|
'Tm':(3.54,3.54,5.56,90,90,120),
|
|
'Yb':(5.45,5.45,5.45,90,90,90),
|
|
'Lu':(3.5,3.5,5.55,90,90,120),
|
|
'Hf':(3.19,3.19,5.05,90,90,120),
|
|
'Ta':(3.3,3.3,3.3,90,90,90),
|
|
'W':(3.16,3.16,3.16,90,90,90),
|
|
'Re':(2.76,2.76,4.46,90,90,120),
|
|
'Os':(2.74,2.74,4.32,90,90,120),
|
|
'Ir':(3.84,3.84,3.84,90,90,90),
|
|
'Pt':(3.92,3.92,3.92,90,90,90),
|
|
'Au':(4.08,4.08,4.08,90,90,90),
|
|
'Tl':(3.46,3.46,5.52,90,90,120),
|
|
'Pb':(4.95,4.95,4.95,90,90,90),
|
|
'Bi':(4.7236,4.7236,4.7236,57.35,57.35,57.35),
|
|
'Po':(3.34,3.34,3.34,90,90,90),
|
|
'Ac':(5.31,5.31,5.31,90,90,90),
|
|
'Th':(5.08,5.08,5.08,90,90,90),
|
|
'Pa':(3.92,3.92,3.24,90,90,90),
|
|
'ZnSe':(5.6676,5.6676,5.6676,90,90,90),
|
|
'ZnTe':(6.101,6.101,6.101,90,90,90),
|
|
'CdS':(5.832,5.832,5.832,90,90,90),
|
|
'CdSe':(6.05,6.05,6.05,90,90,90),
|
|
'CdTe':(6.477,6.477,6.477,90,90,90),
|
|
'BN':(3.615,3.615,3.615,90,90,90),
|
|
'GaSb':(6.0954,6.0954,6.0954,90,90,90),
|
|
'GaAs':(5.65315,5.65315,5.65315,90,90,90),
|
|
'GaMnAs':(5.65,5.65,5.65,90,90,90),
|
|
'GaP':(5.4505,5.4505,5.4505,90,90,90),
|
|
'InP':(5.86875,5.86875,5.86875,90,90,90),
|
|
'InAs':(6.05838,6.05838,6.05838,90,90,90),
|
|
'InSb':(6.47877,6.47877,6.47877,90,90,90),
|
|
'LaMnO3':(5.531,5.602,7.742,90,90,90),
|
|
'LaAlO3':(5.377,5.377,5.377,60.13,60.13,60.13),
|
|
'La0.7Sr0.3MnO3':(5.4738,5.4738,5.4738,60.45,60.45,60.45),
|
|
'Gd3Ga5O12':(12.383,12.383,12.383,90,90,90)
|
|
}
|
|
|
|
# Rhombohedral Lattice parameter (z)
|
|
#latticeParamsRhomb = {'B' :,
|
|
# 'As':,
|
|
# 'Sb':,
|
|
# 'Hg':,
|
|
# 'Bi':,
|
|
# 'LaAlO3':
|
|
#}
|
|
|
|
# specific heat capacity coefficients
|
|
# Shomate equation
|
|
# Cp = A + B*T + C*T^2 + D*T^3 + E/T^2
|
|
|
|
specificHeatParams = {'Li' :(169.552,-882.711,1977.438,-1487.312,-1.609635),
|
|
'Be':(21.20694,5.68819,0.968019,-0.001749,-0.587526),
|
|
'B':(10.18574,29.24415,-18.02137,4.212326,-0.551),
|
|
'C':(6.37,0,0,0,0),
|
|
'Na':(72.63675,-9.491572,-730.9322,1414.518,-1.259377),
|
|
'Mg':(26.54083,-1.533048,8.062443,0.57217,-0.174221),
|
|
'Al':(28.0892,-5.414849,8.560423,3.42737,-0.277375),
|
|
'Si':(22.81719,3.89951,-0.082885,0.042111,-0.354063),
|
|
'Ti':(23.0566,5.541331,-2.055881,1.611745,-0.056075),
|
|
'Cr':(7.489737,71.50498,-91.67562,46.0445,0.138157),
|
|
'Mn':(27.2419,5.23764,7.78316,-2.118501,-0.282113),
|
|
'Fe':(23.97449,8.36775,0.000277,-0.000086,-0.000005),
|
|
'Co':(10.9943,54.375,-55.5132,25.817,0.164533),
|
|
'Ni':(13.6916,82.49509,-174.9548,161.6011,-0.092417),
|
|
'Cu':(17.72891,28.0987,-31.25289,13.97243,0.068611),
|
|
'Zn':(25.60123,-4.405292,20.42206,-7.399697,-0.045801),
|
|
'Ga':(102.3394,-347.5134,603.3621,-360.7047,-1.490304),
|
|
'Ge':(23.3667,0,0,0,0),
|
|
'Se':(25.363,0,0,0,0),
|
|
'Rb':(9.44626,65.31182,45.5123,-26.78961,-0.10773),
|
|
'Sr':(23.88223,9.297351,0.919924,0.035243,0.004934),
|
|
'Zr':(25.3924,0.434236,4.384539,1.017123,-0.065449),
|
|
'Nb':(22.0143,9.88816,-5.64853,1.759691,0.021839),
|
|
'Mo':(24.72736,3.960425,-1.270706,1.153065,-0.170246),
|
|
'Rh':(24.9,0,0,0,0),
|
|
'Ag':(25.35,0,0,0,0),
|
|
'Cd':(26.02,0,0,0,0),
|
|
'Te':(25.73,0,0,0,0),
|
|
'Cs':(57.04424,-50.0034,48.595,-16.72822,-1.223804),
|
|
'Ba':(83.8018,-406.186,915.066,-519.805,-0.191854),
|
|
'Hf':(22.71033,10.86443,-1.901809,0.306368,-0.007587),
|
|
'Ta':(20.69482,17.29992,-15.68987,5.608694,0.061581),
|
|
'W':(23.9593,2.63968,1.25775,-0.254642,-0.048407),
|
|
'Pt':(25.86,0,0,0,0),
|
|
'Au':(25.409,0,0,0,0),
|
|
'Pb':(25.0145,5.441836,4.061367,-1.236214,-0.010657),
|
|
'Bi':(25.52,0,0,0,0),
|
|
'B4C':(95.99853,23.16513,-0.409604,0.081414,-4.395208),
|
|
'SiC':(20.55859,64.57962,-52.98827,16.95813,-0.781847),
|
|
'Al2O3':(102.429,38.7498,-15.9109,2.628181,-3.007551),
|
|
'ZnSe':(48.9,0,0,0,0),
|
|
'ZnTe':(50.95,0,0,0,0),
|
|
'CdS':(47.67,0,0,0,0),
|
|
'CdSe':(48.8,0,0,0,0),
|
|
'CdTe':(49.2,0,0,0,0),
|
|
'BN':(19.68,0,0,0,0),
|
|
'GaSb':(61.3,0,0,0,0),
|
|
'GaAs':(50.6,0,0,0,0),
|
|
'GaP':(43.3,0,0,0,0),
|
|
'InSb':(61.3,0,0,0,0),
|
|
'InAs':(50.9,0,0,0,0),
|
|
'InP':(34,0,0,0,0),
|
|
'TaC':(44.29224,7.673707,-0.091309,0.010861,-0.875548),
|
|
'TiB2':(52.33264,33.69484,-7.909266,0.803989,-1.540905),
|
|
'YAG':(376,0,0,0,0),
|
|
'ZnO':(40.2,0,0,0,0),
|
|
'CaSiO5':(111,0,0,0,0),
|
|
'H2O':(75.327,0,0,0,0),
|
|
'CO2':(36.94,0,0,0,0),
|
|
'Fe.68Cr.2Ni.1Mn.02':(27.553,0,0,0,0),
|
|
'SiO2':(-6.07659,251.6755,-324.796,168.5604,0.002548),
|
|
'LaAlO3':(86.6,0,0,0,0),
|
|
'LaMnO3':(89,0,0,0,0),
|
|
'La0.5Ca0.5MnO3':(89,0,0,0,0),
|
|
}
|