# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = TaZr # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2024-03-01 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan 1.562077192e+02 1.562077192e+02 nan nan 0.90 nan nan nan nan 1.469863416e+02 1.469863416e+02 nan nan 0.92 nan nan nan nan 1.382838525e+02 1.382838525e+02 nan nan 0.94 nan nan nan nan 1.300705874e+02 1.300705874e+02 nan nan 0.96 nan nan nan nan 1.223186152e+02 1.223186152e+02 nan nan 0.98 nan nan nan nan 1.150016354e+02 1.150016354e+02 nan nan 1.00 nan nan nan nan 1.080948820e+02 1.080948820e+02 nan nan 1.02 nan nan nan nan 1.015750331e+02 1.015750331e+02 nan nan 1.04 2.006212390e+02 2.006212390e+02 nan nan 9.542012559e+01 9.542012559e+01 nan nan 1.06 1.897552840e+02 1.897552840e+02 nan nan 8.960947469e+01 8.960947469e+01 nan nan 1.08 1.794300888e+02 1.794300888e+02 nan nan 8.412359883e+01 8.412359883e+01 nan nan 1.10 1.696193908e+02 1.696193908e+02 nan nan 7.894414851e+01 7.894414851e+01 nan nan 1.12 1.602981972e+02 1.602981972e+02 2.350857375e+02 2.350857375e+02 7.405383957e+01 7.405383957e+01 nan nan 1.14 1.514427236e+02 1.514427236e+02 2.238546900e+02 2.238546900e+02 6.943639029e+01 6.943639029e+01 2.262202912e+02 2.262202912e+02 1.16 1.430303357e+02 1.430303357e+02 2.131054858e+02 2.131054858e+02 6.507646230e+01 6.507646230e+01 2.156966806e+02 2.156966806e+02 1.18 1.350394937e+02 1.350394937e+02 2.028183465e+02 2.028183465e+02 6.095960497e+01 6.095960497e+01 2.056109854e+02 2.056109854e+02 1.20 1.274496991e+02 1.274496991e+02 1.929742977e+02 1.929742977e+02 5.707220307e+01 5.707220307e+01 1.959458519e+02 1.959458519e+02 1.22 1.202414447e+02 1.202414447e+02 1.835551362e+02 1.835551362e+02 5.340142757e+01 5.340142757e+01 1.866846036e+02 1.866846036e+02 1.24 1.133961664e+02 1.133961664e+02 1.745433979e+02 1.745433979e+02 4.993518927e+01 4.993518927e+01 1.778112144e+02 1.778112144e+02 1.26 1.068961978e+02 1.068961978e+02 1.659223276e+02 1.659223276e+02 4.666209530e+01 4.666209530e+01 1.693102833e+02 1.693102833e+02 1.28 1.007247265e+02 1.007247265e+02 1.576758496e+02 1.576758496e+02 4.357140809e+01 4.357140809e+01 1.611670098e+02 1.611670098e+02 1.30 9.486575295e+01 9.486575295e+01 1.497885401e+02 1.497885401e+02 4.065300684e+01 4.065300684e+01 1.533671701e+02 1.533671701e+02 1.32 8.930405117e+01 8.930405117e+01 1.422456003e+02 1.422456003e+02 3.789735124e+01 3.789735124e+01 1.458970951e+02 1.458970951e+02 1.34 8.402513124e+01 8.402513124e+01 1.350328309e+02 1.350328309e+02 3.529544735e+01 3.529544735e+01 1.387436479e+02 1.387436479e+02 1.36 7.901520371e+01 7.901520371e+01 1.281366074e+02 1.281366074e+02 3.283881550e+01 3.283881550e+01 1.318942037e+02 1.318942037e+02 1.38 7.426114573e+01 7.426114573e+01 1.215438569e+02 1.215438569e+02 3.051946012e+01 3.051946012e+01 1.253366291e+02 1.253366291e+02 1.40 6.975046882e+01 6.975046882e+01 1.152420355e+02 1.152420355e+02 2.832984133e+01 2.832984133e+01 1.190592635e+02 1.190592635e+02 1.42 6.547128814e+01 6.547128814e+01 1.092191065e+02 1.092191065e+02 2.626284820e+01 2.626284820e+01 1.130509007e+02 1.130509007e+02 1.44 6.141229331e+01 6.141229331e+01 1.034635203e+02 1.034635203e+02 2.431177367e+01 2.431177367e+01 1.073007705e+02 1.073007705e+02 1.46 5.756272066e+01 5.756272066e+01 9.796419404e+01 9.796419404e+01 2.247029088e+01 2.247029088e+01 1.017985224e+02 1.017985224e+02 1.48 5.391232673e+01 5.391232673e+01 9.271049304e+01 9.271049304e+01 2.073243094e+01 2.073243094e+01 9.653420905e+01 9.653420905e+01 1.50 5.045136313e+01 5.045136313e+01 8.769221244e+01 8.769221244e+01 1.909256204e+01 1.909256204e+01 9.149827055e+01 9.149827055e+01 1.52 4.717055264e+01 4.717055264e+01 8.289955985e+01 8.289955985e+01 1.754536976e+01 1.754536976e+01 8.668151941e+01 8.668151941e+01 1.54 4.406106635e+01 4.406106635e+01 7.832313867e+01 7.832313867e+01 1.608583856e+01 1.608583856e+01 8.207512612e+01 8.207512612e+01 1.56 4.111450205e+01 4.111450205e+01 7.395393203e+01 7.395393203e+01 1.470923442e+01 1.470923442e+01 7.767060526e+01 7.767060526e+01 1.58 3.832286356e+01 3.832286356e+01 6.978328751e+01 6.978328751e+01 1.341108845e+01 1.341108845e+01 7.345980215e+01 7.345980215e+01 1.60 3.567854112e+01 3.567854112e+01 6.580290244e+01 6.580290244e+01 1.218718149e+01 1.218718149e+01 6.943488005e+01 6.943488005e+01 1.62 3.317429271e+01 3.317429271e+01 6.200480973e+01 6.200480973e+01 1.103352964e+01 1.103352964e+01 6.558830787e+01 6.558830787e+01 1.64 3.080322625e+01 3.080322625e+01 5.838136445e+01 5.838136445e+01 9.946370649e+00 9.946370649e+00 6.191284830e+01 6.191284830e+01 1.66 2.855878271e+01 2.855878271e+01 5.492523076e+01 5.492523076e+01 8.922151123e+00 8.922151123e+00 5.840154649e+01 5.840154649e+01 1.68 2.643472004e+01 2.643472004e+01 5.162936957e+01 5.162936957e+01 7.957514455e+00 7.957514455e+00 5.504771910e+01 5.504771910e+01 1.70 2.442509780e+01 2.442509780e+01 4.848702657e+01 4.848702657e+01 7.049289519e+00 7.049289519e+00 5.184494385e+01 5.184494385e+01 1.72 2.252426263e+01 2.252426263e+01 4.549172080e+01 4.549172080e+01 6.194480011e+00 6.194480011e+00 4.878704942e+01 4.878704942e+01 1.74 2.072683437e+01 2.072683437e+01 4.263723367e+01 4.263723367e+01 5.390254436e+00 5.390254436e+00 4.586810576e+01 4.586810576e+01 1.76 1.902769285e+01 1.902769285e+01 3.991759849e+01 3.991759849e+01 4.633936687e+00 4.633936687e+00 4.308241479e+01 4.308241479e+01 1.78 1.742196538e+01 1.742196538e+01 3.732709028e+01 3.732709028e+01 3.922997184e+00 3.922997184e+00 4.042450146e+01 4.042450146e+01 1.80 1.590501476e+01 1.590501476e+01 3.486021620e+01 3.486021620e+01 3.255044546e+00 3.255044546e+00 3.788910512e+01 3.788910512e+01 1.82 1.447242792e+01 1.447242792e+01 3.251170615e+01 3.251170615e+01 2.627817752e+00 2.627817752e+00 3.547117132e+01 3.547117132e+01 1.84 1.312000511e+01 1.312000511e+01 3.027650396e+01 3.027650396e+01 2.039178774e+00 2.039178774e+00 3.316584381e+01 3.316584381e+01 1.86 1.184374964e+01 1.184374964e+01 2.814975873e+01 2.814975873e+01 1.487105648e+00 1.487105648e+00 3.096845692e+01 3.096845692e+01 1.88 1.063985799e+01 1.063985799e+01 2.612681671e+01 2.612681671e+01 9.696859527e-01 9.696859527e-01 2.887452824e+01 2.887452824e+01 1.90 9.504710611e+00 9.504710611e+00 2.420321339e+01 2.420321339e+01 4.851106836e-01 4.851106836e-01 2.687975155e+01 2.687975155e+01 1.92 8.434862957e+00 8.434862957e+00 2.237466591e+01 2.237466591e+01 3.166848334e-02 3.166848334e-02 2.497999003e+01 2.497999003e+01 1.94 7.427037100e+00 7.427037100e+00 2.063706586e+01 2.063706586e+01 -3.922597802e-01 -3.922597802e-01 2.317126976e+01 2.317126976e+01 1.96 6.478113681e+00 6.478113681e+00 1.898647229e+01 1.898647229e+01 -7.882061166e-01 -7.882061166e-01 2.144977344e+01 2.144977344e+01 1.98 5.585124272e+00 5.585124272e+00 1.741910501e+01 1.741910501e+01 -1.157620214e+00 -1.157620214e+00 1.981183434e+01 1.981183434e+01 2.00 4.745244102e+00 4.745244102e+00 1.593133819e+01 1.593133819e+01 -1.501873953e+00 -1.501873953e+00 1.825393056e+01 1.825393056e+01 2.02 3.955785138e+00 3.955785138e+00 1.451969424e+01 1.451969424e+01 -1.822265665e+00 -1.822265665e+00 1.677267942e+01 1.677267942e+01 2.04 3.214189501e+00 3.214189501e+00 1.318083781e+01 1.318083781e+01 -2.120024123e+00 -2.120024123e+00 1.536483210e+01 1.536483210e+01 2.06 2.518023199e+00 2.518023199e+00 1.191157020e+01 1.191157020e+01 -2.396312322e+00 -2.396312322e+00 1.402726850e+01 1.402726850e+01 2.08 1.864970162e+00 1.864970162e+00 1.070882386e+01 1.070882386e+01 -2.652231018e+00 -2.652231018e+00 1.275699229e+01 1.275699229e+01 2.10 1.252826571e+00 1.252826571e+00 9.569657188e+00 9.569657188e+00 -2.888822082e+00 -2.888822082e+00 1.155112613e+01 1.155112613e+01 2.12 6.794954537e-01 6.794954537e-01 8.491249484e+00 8.491249484e+00 -3.107071648e+00 -3.107071648e+00 1.040690710e+01 1.040690710e+01 2.14 1.429815489e-01 1.429815489e-01 7.470896141e+00 7.470896141e+00 -3.307913095e+00 -3.307913095e+00 9.321682298e+00 9.321682298e+00 2.16 -3.586135854e-01 -3.586135854e-01 6.506004012e+00 6.506004012e+00 -3.492229858e+00 -3.492229858e+00 8.292904602e+00 8.292904602e+00 2.18 -8.270962269e-01 -8.270962269e-01 5.594086960e+00 5.594086960e+00 -3.660858085e+00 -3.660858085e+00 7.318128582e+00 7.318128582e+00 2.20 -1.264184917e+00 -1.264184917e+00 4.732761593e+00 4.732761593e+00 -3.814589159e+00 -3.814589159e+00 6.395006592e+00 6.395006592e+00 2.22 -1.671514677e+00 -1.671514677e+00 3.919743157e+00 3.919743157e+00 -3.954172089e+00 -3.954172089e+00 5.521285001e+00 5.521285001e+00 2.24 -2.050641019e+00 -2.050641019e+00 3.152841609e+00 3.152841609e+00 -4.080315777e+00 -4.080315777e+00 4.694800563e+00 4.694800563e+00 2.26 -2.403043765e+00 -2.403043765e+00 2.429957820e+00 2.429957820e+00 -4.193691189e+00 -4.193691189e+00 3.913476936e+00 3.913476936e+00 2.28 -2.730130678e+00 -2.730130678e+00 1.749079960e+00 1.749079960e+00 -4.294933425e+00 -4.294933425e+00 3.175321321e+00 3.175321321e+00 2.30 -3.033240924e+00 -3.033240924e+00 1.108279997e+00 1.108279997e+00 -4.384643703e+00 -4.384643703e+00 2.478421243e+00 2.478421243e+00 2.32 -3.313648361e+00 -3.313648361e+00 5.057103531e-01 5.057103531e-01 -4.463391279e+00 -4.463391279e+00 1.820941444e+00 1.820941444e+00 2.34 -3.572564672e+00 -3.572564672e+00 -6.039931427e-02 -6.039931427e-02 -4.531715300e+00 -4.531715300e+00 1.201120901e+00 1.201120901e+00 2.36 -3.811142346e+00 -3.811142346e+00 -5.917452015e-01 -5.917452015e-01 -4.590126609e+00 -4.590126609e+00 6.172699527e-01 6.172699527e-01 2.38 -4.030477517e+00 -4.030477517e+00 -1.089952330e+00 -1.089952330e+00 -4.639109514e+00 -4.639109514e+00 6.776753986e-02 6.776753986e-02 2.40 -4.231612668e+00 -4.231612668e+00 -1.556577392e+00 -1.556577392e+00 -4.679123530e+00 -4.679123530e+00 -4.489414513e-01 -4.489414513e-01 2.42 -4.415539195e+00 -4.415539195e+00 -1.993111497e+00 -1.993111497e+00 -4.710605108e+00 -4.710605108e+00 -9.343487444e-01 -9.343487444e-01 2.44 -4.583199861e+00 -4.583199861e+00 -2.400982792e+00 -2.400982792e+00 -4.733969358e+00 -4.733969358e+00 -1.389885131e+00 -1.389885131e+00 2.46 -4.735491123e+00 -4.735491123e+00 -2.781558999e+00 -2.781558999e+00 -4.749611785e+00 -4.749611785e+00 -1.816922835e+00 -1.816922835e+00 2.48 -4.873265352e+00 -4.873265352e+00 -3.136149832e+00 -3.136149832e+00 -4.757910036e+00 -4.757910036e+00 -2.216777786e+00 -2.216777786e+00 2.50 -4.997332937e+00 -4.997332937e+00 -3.466009336e+00 -3.466009336e+00 -4.759225679e+00 -4.759225679e+00 -2.590711811e+00 -2.590711811e+00 2.52 -5.108464305e+00 -5.108464305e+00 -3.772338122e+00 -3.772338122e+00 -4.753906005e+00 -4.753906005e+00 -2.939934731e+00 -2.939934731e+00 2.54 -5.207391825e+00 -5.207391825e+00 -4.056285520e+00 -4.056285520e+00 -4.742285876e+00 -4.742285876e+00 -3.265606397e+00 -3.265606397e+00 2.56 -5.294811634e+00 -5.294811634e+00 -4.318951645e+00 -4.318951645e+00 -4.724688929e+00 -4.724688929e+00 -3.568838626e+00 -3.568838626e+00 2.58 -5.371385370e+00 -5.371385370e+00 -4.561389382e+00 -4.561389382e+00 -4.701111522e+00 -4.701111522e+00 -3.850697083e+00 -3.850697083e+00 2.60 -5.437741823e+00 -5.437741823e+00 -4.784606296e+00 -4.784606296e+00 -4.671443174e+00 -4.671443174e+00 -4.112203080e+00 -4.112203080e+00 2.62 -5.494478504e+00 -5.494478504e+00 -4.989566456e+00 -4.989566456e+00 -4.637880995e+00 -4.637880995e+00 -4.354335310e+00 -4.354335310e+00 2.64 -5.542163146e+00 -5.542163146e+00 -5.177192205e+00 -5.177192205e+00 -4.599567215e+00 -4.599567215e+00 -4.578031513e+00 -4.578031513e+00 2.66 -5.581335124e+00 -5.581335124e+00 -5.348365840e+00 -5.348365840e+00 -4.556802388e+00 -4.556802388e+00 -4.784190086e+00 -4.784190086e+00 2.68 -5.612506814e+00 -5.612506814e+00 -5.503931244e+00 -5.503931244e+00 -4.509887812e+00 -4.509887812e+00 -4.973671619e+00 -4.973671619e+00 2.70 -5.636164884e+00 -5.636164884e+00 -5.644695443e+00 -5.644695443e+00 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