ForceBalance API
1.3
Automated optimization of force fields and empirical potentials
src
PT
Variables
src.PT Namespace Reference
Variables
dictionary
PeriodicTable
list
Elements
Variable Documentation
◆
Elements
list src.PT.Elements
Initial value:
1
= [
"None"
,
'H'
,
'He'
,
2
'Li'
,
'Be'
,
'B'
,
'C'
,
'N'
,
'O'
,
'F'
,
'Ne'
,
3
'Na'
,
'Mg'
,
'Al'
,
'Si'
,
'P'
,
'S'
,
'Cl'
,
'Ar'
,
4
'K'
,
'Ca'
,
'Sc'
,
'Ti'
,
'V'
,
'Cr'
,
'Mn'
,
'Fe'
,
'Co'
,
'Ni'
,
'Cu'
,
'Zn'
,
'Ga'
,
'Ge'
,
'As'
,
'Se'
,
'Br'
,
'Kr'
,
5
'Rb'
,
'Sr'
,
'Y'
,
'Zr'
,
'Nb'
,
'Mo'
,
'Tc'
,
'Ru'
,
'Rh'
,
'Pd'
,
'Ag'
,
'Cd'
,
'In'
,
'Sn'
,
'Sb'
,
'Te'
,
'I'
,
'Xe'
,
6
'Cs'
,
'Ba'
,
'La'
,
'Ce'
,
'Pr'
,
'Nd'
,
'Pm'
,
'Sm'
,
'Eu'
,
'Gd'
,
'Tb'
,
'Dy'
,
'Ho'
,
'Er'
,
'Tm'
,
'Yb'
,
7
'Lu'
,
'Hf'
,
'Ta'
,
'W'
,
'Re'
,
'Os'
,
'Ir'
,
'Pt'
,
'Au'
,
'Hg'
,
'Tl'
,
'Pb'
,
'Bi'
,
'Po'
,
'At'
,
'Rn'
,
8
'Fr'
,
'Ra'
,
'Ac'
,
'Th'
,
'Pa'
,
'U','
Np','Pu','Am','Cm','Bk','Cf','Es','Fm','Md','No','Lr','Rf','Db','Sg','Bh','Hs','Mt']
Definition at line
18
of file
PT.py
.
◆
PeriodicTable
dictionary src.PT.PeriodicTable
Initial value:
1
= {
'H'
: 1.0079,
'He'
: 4.0026,
2
'Li'
: 6.941,
'Be'
: 9.0122,
'B'
: 10.811,
'C'
: 12.0107,
'N'
: 14.0067,
'O'
: 15.9994,
'F'
: 18.9984,
'Ne'
: 20.1797,
3
'Na'
: 22.9897,
'Mg'
: 24.305,
'Al'
: 26.9815,
'Si'
: 28.0855,
'P'
: 30.9738,
'S'
: 32.065,
'Cl'
: 35.453,
'Ar'
: 39.948,
4
'K'
: 39.0983,
'Ca'
: 40.078,
'Sc'
: 44.9559,
'Ti'
: 47.867,
'V'
: 50.9415,
'Cr'
: 51.9961,
'Mn'
: 54.938,
'Fe'
: 55.845,
'Co'
: 58.9332,
5
'Ni'
: 58.6934,
'Cu'
: 63.546,
'Zn'
: 65.39,
'Ga'
: 69.723,
'Ge'
: 72.64,
'As'
: 74.9216,
'Se'
: 78.96,
'Br'
: 79.904,
'Kr'
: 83.8,
6
'Rb'
: 85.4678,
'Sr'
: 87.62,
'Y'
: 88.9059,
'Zr'
: 91.224,
'Nb'
: 92.9064,
'Mo'
: 95.94,
'Tc'
: 98,
'Ru'
: 101.07,
'Rh'
: 102.9055,
7
'Pd'
: 106.42,
'Ag'
: 107.8682,
'Cd'
: 112.411,
'In'
: 114.818,
'Sn'
: 118.71,
'Sb'
: 121.76,
'Te'
: 127.6,
'I'
: 126.9045,
'Xe'
: 131.293,
8
'Cs'
: 132.9055,
'Ba'
: 137.327,
'La'
: 138.9055,
'Ce'
: 140.116,
'Pr'
: 140.9077,
'Nd'
: 144.24,
'Pm'
: 145,
'Sm'
: 150.36,
9
'Eu'
: 151.964,
'Gd'
: 157.25,
'Tb'
: 158.9253,
'Dy'
: 162.5,
'Ho'
: 164.9303,
'Er'
: 167.259,
'Tm'
: 168.9342,
'Yb'
: 173.04,
10
'Lu'
: 174.967,
'Hf'
: 178.49,
'Ta'
: 180.9479,
'W'
: 183.84,
'Re'
: 186.207,
'Os'
: 190.23,
'Ir'
: 192.217,
'Pt'
: 195.078,
11
'Au'
: 196.9665,
'Hg'
: 200.59,
'Tl'
: 204.3833,
'Pb'
: 207.2,
'Bi'
: 208.9804,
'Po'
: 209,
'At'
: 210,
'Rn'
: 222,
12
'Fr'
: 223,
'Ra'
: 226,
'Ac'
: 227,
'Th'
: 232.0381,
'Pa'
: 231.0359,
'U' : 238.0289, '
Np' : 237, 'Pu' : 244,
13
'Am'
: 243,
'Cm'
: 247,
'Bk'
: 247,
'Cf'
: 251,
'Es'
: 252,
'Fm'
: 257,
'Md'
: 258,
'No'
: 259,
14
'Lr'
: 262,
'Rf'
: 261,
'Db'
: 262,
'Sg'
: 266,
'Bh'
: 264,
'Hs'
: 277,
'Mt'
: 268}
Definition at line
3
of file
PT.py
.
Generated on Thu Jul 9 2020 11:51:12 for ForceBalance API by
1.8.13