Update deml_elementdata.py

matminer/utils/data_files/deml_elementdata.py

@@ -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)