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Update deml_elementdata.py #927

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160 changes: 104 additions & 56 deletions matminer/utils/data_files/deml_elementdata.py
Original file line number Diff line number Diff line change
Expand Up @@ -1961,64 +1961,112 @@

# electric dipole polarizabilities
# from CRC handbook, 95th Ed and an older copy
# and https://doi.org/10.1080/00268976.2018.1535143
# units: 10^-24 cm^3
electric_pol = {
"Li": 24.33,
"Be": 5.6,
"N": 1.10,
"O": 0.802,
"F": 0.557,
"Na": 24.11,
"Mg": 10.6,
"Al": 6.8,
"Si": 5.53,
"P": 3.63,
"S": 2.90,
"Cl": 2.18,
"K": 43.06,
"Ca": 22.8,
"Sc": 17.8,
"Ti": 14.6,
"V": 12.4,
"Cr": 11.6,
"Mn": 9.4,
"Fe": 8.4,
"Co": 7.5,
"Ni": 6.8,
"Cu": 6.2,
"Zn": 5.75,
"Ga": 8.12,
"Ge": 5.84,
"As": 4.31,
"Se": 3.77,
"Br": 3.05,
"Rb": 47.24,
"Sr": 27.6,
"Y": 22.7,
"Zr": 17.9,
"Nb": 15.7,
"Mo": 12.8,
"Rh": 8.6,
"Pd": 4.8,
"Ag": 7.2,
"Cd": 7.36,
"In": 10.2,
"Sn": 7.7,
"Sb": 6.6,
"Te": 5.5,
"I": 5.35,
"Cs": 59.6,
"Ba": 39.7,
"Hf": 16.2,
"Ta": 13.1,
"W": 11.1,
"Ir": 7.6,
"Pt": 6.5,
"Au": 5.8,
"Hg": 5.02,
"Pb": 6.98,
"Bi": 7.4,
"La": 31.1,
"H": 0.667884788,
"He": 0.205050592,
"Li": 24.31896322,
"Be": 5.592490955,
"B": 3.037786555,
"C": 1.674487223,
"N": 1.096566854,
"O": 0.785378963,
"F": 0.554210815,
"Ne": 0.394334332,
"Na": 24.10965232,
"Mg": 10.55075135,
"Al": 8.565076238,
"Si": 5.527289683,
"P": 3.70461775,
"S": 2.874783374,
"Cl": 2.163496766,
"Ar": 1.642331141,
"K": 42.92911049,
"Ca": 23.82810137,
"Sc": 14.37391687,
"Ti": 14.818471,
"V": 12.89206977,
"Cr": 12.29933093,
"Mn": 10.07656028,
"Fe": 9.18745202,
"Co": 8.15015905,
"Ni": 7.26105079,
"Cu": 6.890589015,
"Zn": 5.730302736,
"Ga": 7.4092355,
"Ge": 5.9273884,
"As": 4.4455413,
"Se": 4.282538119,
"Br": 3.11187891,
"Kr": 2.486539434,
"Rb": 47.38947026,
"Sr": 29.22202481,
"Y": 24.00592302,
"Zr": 16.59668752,
"Nb": 14.52210158,
"Mo": 12.89206977,
"Tc": 11.70659209,
"Ru": 10.66929912,
"Rh": 9.78019086,
"Pd": 3.873548319,
"Ag": 8.15015905,
"Cd": 6.81649666,
"In": 9.63200615,
"Sn": 7.85378963,
"Sb": 6.37194253,
"Te": 5.63101898,
"I": 4.875276959,
"Xe": 4.048406277,
"Cs": 59.40725024,
"Ba": 40.30624112,
"La": 31.85971265,
"Ce": 30.37786555,
"Pr": 32.00789736,
"Nd": 30.82241968,
"Pm": 29.636942,
"Sm": 28.45146432,
"Eu": 27.26598664,
"Gd": 23.41318418,
"Tb": 25.1914007,
"Dy": 24.15410773,
"Ho": 23.11681476,
"Er": 22.2277065,
"Tm": 21.33859824,
"Yb": 20.59767469,
"Lu": 20.30130527,
"Hf": 15.26302513,
"Ta": 10.96566854,
"W": 10.07656028,
"Re": 9.18745202,
"Os": 8.44652847,
"Ir": 8.00197434,
"Pt": 7.11286608,
"Au": 5.33464956,
"Hg": 5.024943516,
"Tl": 7.4092355,
"Pb": 6.96468137,
"Bi": 7.11286608,
"Po": 6.52012724,
"At": 6.22375782,
"Rn": 5.18646485,
"Fr": 47.09310084,
"Ra": 36.45343866,
"Ac": 30.08149613,
"Th": 32.15608207,
"Pa": 22.82044534,
"U": 19.11582759,
"Np": 22.37589121,
"Pu": 19.56038172,
"Am": 19.41219701,
"Cm": 21.33859824,
"Bk": 18.52308875,
"Cf": 18.07853462,
"Es": 17.48579578,
"Fm": 16.74487223,
"Md": 16.15213339,
"Mo": 16.3003181,
"Lr": 47.4191072,
}

# GGA+U total energies of the elements in their reference phases (eV/atom)
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