# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Chen-Y-Liao-X-Gao-N-et-al--W-V # implementation = 2020--Chen-Y--W-V--LAMMPS--ipr1 # composition = VW # 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 2022-12-14 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 3.442200517e+03 3.442200517e+03 nan nan 0.76 nan nan nan nan 3.082233965e+03 3.082233965e+03 nan nan 0.78 nan nan nan nan 2.768923789e+03 2.768923789e+03 nan nan 0.80 nan nan nan nan 2.495236866e+03 2.495236866e+03 nan nan 0.82 nan nan nan nan 2.255010180e+03 2.255010180e+03 nan nan 0.84 nan nan nan nan 2.042462734e+03 2.042462734e+03 nan nan 0.86 3.110386471e+03 3.110386471e+03 nan nan 1.853564704e+03 1.853564704e+03 nan nan 0.88 2.820693936e+03 2.820693936e+03 nan nan 1.685645785e+03 1.685645785e+03 nan nan 0.90 2.564126920e+03 2.564126920e+03 nan nan 1.536042657e+03 1.536042657e+03 nan nan 0.92 2.336420439e+03 2.336420439e+03 nan nan 1.402475396e+03 1.402475396e+03 nan nan 0.94 2.133233459e+03 2.133233459e+03 nan nan 1.283087204e+03 1.283087204e+03 nan nan 0.96 1.951479064e+03 1.951479064e+03 2.812697871e+03 2.812697871e+03 1.176052925e+03 1.176052925e+03 3.095825883e+03 3.095825883e+03 0.98 1.788505989e+03 1.788505989e+03 2.572349580e+03 2.572349580e+03 1.079678529e+03 1.079678529e+03 2.831581556e+03 2.831581556e+03 1.00 1.642005580e+03 1.642005580e+03 2.356457139e+03 2.356457139e+03 9.924756347e+02 9.924756347e+02 2.590862462e+03 2.590862462e+03 1.02 1.493655533e+03 1.493655533e+03 2.140154302e+03 2.140154302e+03 9.022102069e+02 9.022102069e+02 2.352449802e+03 2.352449802e+03 1.04 1.361160984e+03 1.361160984e+03 1.946933961e+03 1.946933961e+03 8.211901876e+02 8.211901876e+02 2.139170568e+03 2.139170568e+03 1.06 1.242778850e+03 1.242778850e+03 1.774706393e+03 1.774706393e+03 7.487426232e+02 7.487426232e+02 1.948138351e+03 1.948138351e+03 1.08 1.136845228e+03 1.136845228e+03 1.620360139e+03 1.620360139e+03 6.836225086e+02 6.836225086e+02 1.776767706e+03 1.776767706e+03 1.10 1.041643304e+03 1.041643304e+03 1.481691859e+03 1.481691859e+03 6.249864320e+02 6.249864320e+02 1.622761661e+03 1.622761661e+03 1.12 9.555912581e+02 9.555912581e+02 1.356986383e+03 1.356986383e+03 5.721866722e+02 5.721866722e+02 1.484185477e+03 1.484185477e+03 1.14 8.774591238e+02 8.774591238e+02 1.244733891e+03 1.244733891e+03 5.246475685e+02 5.246475685e+02 1.359662921e+03 1.359662921e+03 1.16 8.065330788e+02 8.065330788e+02 1.143573082e+03 1.143573082e+03 4.818263856e+02 4.818263856e+02 1.247281873e+03 1.247281873e+03 1.18 7.422195239e+02 7.422195239e+02 1.052272665e+03 1.052272665e+03 4.432049630e+02 4.432049630e+02 1.145666999e+03 1.145666999e+03 1.20 6.836004632e+02 6.836004632e+02 9.697349140e+02 9.697349140e+02 4.083121202e+02 4.083121202e+02 1.053671765e+03 1.053671765e+03 1.22 6.300220705e+02 6.300220705e+02 8.949910459e+02 8.949910459e+02 3.767287020e+02 3.767287020e+02 9.702029985e+02 9.702029985e+02 1.24 5.809798657e+02 5.809798657e+02 8.274726120e+02 8.274726120e+02 3.483526161e+02 3.483526161e+02 8.943869035e+02 8.943869035e+02 1.26 5.360575281e+02 5.360575281e+02 7.661025875e+02 7.661025875e+02 3.225449878e+02 3.225449878e+02 8.254424919e+02 8.254424919e+02 1.28 4.948964370e+02 4.948964370e+02 7.100359504e+02 7.100359504e+02 2.988921074e+02 2.988921074e+02 7.626745077e+02 7.626745077e+02 1.30 4.571832916e+02 4.571832916e+02 6.585752280e+02 6.585752280e+02 2.770990266e+02 2.770990266e+02 7.054468643e+02 7.054468643e+02 1.32 4.226308741e+02 4.226308741e+02 6.111083713e+02 6.111083713e+02 2.569101957e+02 2.569101957e+02 6.531785430e+02 6.531785430e+02 1.34 3.909470464e+02 3.909470464e+02 5.672379954e+02 5.672379954e+02 2.381818885e+02 2.381818885e+02 6.053243564e+02 6.053243564e+02 1.36 3.618503903e+02 3.618503903e+02 5.266909405e+02 5.266909405e+02 2.208254471e+02 2.208254471e+02 5.613653146e+02 5.613653146e+02 1.38 3.350885108e+02 3.350885108e+02 4.891851424e+02 4.891851424e+02 2.047376556e+02 2.047376556e+02 5.209152053e+02 5.209152053e+02 1.40 3.104236565e+02 3.104236565e+02 4.543854004e+02 4.543854004e+02 1.897796009e+02 1.897796009e+02 4.834436762e+02 4.834436762e+02 1.42 2.877344088e+02 2.877344088e+02 4.219821840e+02 4.219821840e+02 1.758177337e+02 1.758177337e+02 4.485681101e+02 4.485681101e+02 1.44 2.668989606e+02 2.668989606e+02 3.917305590e+02 3.917305590e+02 1.627437661e+02 1.627437661e+02 4.160670802e+02 4.160670802e+02 1.46 2.474800766e+02 2.474800766e+02 3.634343869e+02 3.634343869e+02 1.504722314e+02 1.504722314e+02 3.858101151e+02 3.858101151e+02 1.48 2.293682285e+02 2.293682285e+02 3.369214843e+02 3.369214843e+02 1.389273547e+02 1.389273547e+02 3.576903937e+02 3.576903937e+02 1.50 2.124800014e+02 2.124800014e+02 3.120639489e+02 3.120639489e+02 1.280616109e+02 1.280616109e+02 3.315374091e+02 3.315374091e+02 1.52 1.967288815e+02 1.967288815e+02 2.887628498e+02 2.887628498e+02 1.178466413e+02 1.178466413e+02 3.071518477e+02 3.071518477e+02 1.54 1.820102375e+02 1.820102375e+02 2.669303219e+02 2.669303219e+02 1.082570715e+02 1.082570715e+02 2.843900806e+02 2.843900806e+02 1.56 1.682293537e+02 1.682293537e+02 2.464863961e+02 2.464863961e+02 9.926858734e+01 9.926858734e+01 2.631209602e+02 2.631209602e+02 1.58 1.553032941e+02 1.553032941e+02 2.273588996e+02 2.273588996e+02 9.085787126e+01 9.085787126e+01 2.432187845e+02 2.432187845e+02 1.60 1.431621189e+02 1.431621189e+02 2.094880479e+02 2.094880479e+02 8.300664782e+01 8.300664782e+01 2.245737250e+02 2.245737250e+02 1.62 1.317405397e+02 1.317405397e+02 1.928093086e+02 1.928093086e+02 7.568707628e+01 7.568707628e+01 2.070959851e+02 2.070959851e+02 1.64 1.209790561e+02 1.209790561e+02 1.772442784e+02 1.772442784e+02 6.885605723e+01 6.885605723e+01 1.906996342e+02 1.906996342e+02 1.66 1.108281441e+02 1.108281441e+02 1.627159659e+02 1.627159659e+02 6.247139354e+01 6.247139354e+01 1.753082991e+02 1.753082991e+02 1.68 1.012447276e+02 1.012447276e+02 1.491556215e+02 1.491556215e+02 5.649798874e+01 5.649798874e+01 1.608610534e+02 1.608610534e+02 1.70 9.218959027e+01 9.218959027e+01 1.364982668e+02 1.364982668e+02 5.090657610e+01 5.090657610e+01 1.473035596e+02 1.473035596e+02 1.72 8.363207871e+01 8.363207871e+01 1.246782502e+02 1.246782502e+02 4.567845504e+01 4.567845504e+01 1.345876845e+02 1.345876845e+02 1.74 7.555849004e+01 7.555849004e+01 1.136905061e+02 1.136905061e+02 4.081995498e+01 4.081995498e+01 1.226709584e+02 1.226709584e+02 1.76 6.795804220e+01 6.795804220e+01 1.034880006e+02 1.034880006e+02 3.631140893e+01 3.631140893e+01 1.115147156e+02 1.115147156e+02 1.78 6.082160855e+01 6.082160855e+01 9.393498464e+01 9.393498464e+01 3.213229937e+01 3.213229937e+01 1.010847365e+02 1.010847365e+02 1.80 5.413964637e+01 5.413964637e+01 8.499285443e+01 8.499285443e+01 2.826459152e+01 2.826459152e+01 9.134882540e+01 9.134882540e+01 1.82 4.790452397e+01 4.790452397e+01 7.662794340e+01 7.662794340e+01 2.469267294e+01 2.469267294e+01 8.227263804e+01 8.227263804e+01 1.84 4.214931658e+01 4.214931658e+01 6.880853528e+01 6.880853528e+01 2.140146307e+01 2.140146307e+01 7.381981819e+01 7.381981819e+01 1.86 3.687911207e+01 3.687911207e+01 6.150431161e+01 6.150431161e+01 1.837635321e+01 1.837635321e+01 6.595490133e+01 6.595490133e+01 1.88 3.206396340e+01 3.206396340e+01 5.468664513e+01 5.468664513e+01 1.560378649e+01 1.560378649e+01 5.864606339e+01 5.864606339e+01 1.90 2.767041604e+01 2.767041604e+01 4.833345916e+01 4.833345916e+01 1.307119489e+01 1.307119489e+01 5.186237449e+01 5.186237449e+01 1.92 2.366427221e+01 2.366427221e+01 4.247127877e+01 4.247127877e+01 1.076733539e+01 1.076733539e+01 4.558959693e+01 4.558959693e+01 1.94 2.001674824e+01 2.001674824e+01 3.709021135e+01 3.709021135e+01 8.681423795e+00 8.681423795e+00 3.990005443e+01 3.990005443e+01 1.96 1.670399367e+01 1.670399367e+01 3.216361759e+01 3.216361759e+01 6.803390251e+00 6.803390251e+00 3.473327004e+01 3.473327004e+01 1.98 1.370293850e+01 1.370293850e+01 2.766575587e+01 2.766575587e+01 5.123235298e+00 5.123235298e+00 3.002686783e+01 3.002686783e+01 2.00 1.099325536e+01 1.099325536e+01 2.357065223e+01 2.357065223e+01 3.629754024e+00 3.629754024e+00 2.575265974e+01 2.575265974e+01 2.02 8.651498060e+00 8.651498060e+00 1.997749217e+01 1.997749217e+01 2.373614105e+00 2.373614105e+00 2.200786724e+01 2.200786724e+01 2.04 6.543793623e+00 6.543793623e+00 1.670523112e+01 1.670523112e+01 1.264721872e+00 1.264721872e+00 1.860942752e+01 1.860942752e+01 2.06 4.656661891e+00 4.656661891e+00 1.373398726e+01 1.373398726e+01 2.933462303e-01 2.933462303e-01 1.553593755e+01 1.553593755e+01 2.08 2.977118328e+00 2.977118328e+00 1.104475760e+01 1.104475760e+01 -5.500032514e-01 -5.500032514e-01 1.276709745e+01 1.276709745e+01 2.10 1.492462985e+00 1.492462985e+00 8.620077100e+00 8.620077100e+00 -1.274713420e+00 -1.274713420e+00 1.028320725e+01 1.028320725e+01 2.12 1.902286996e-01 1.902286996e-01 6.447045631e+00 6.447045631e+00 -1.889099718e+00 -1.889099718e+00 8.064978540e+00 8.064978540e+00 2.14 -9.423201024e-01 -9.423201024e-01 4.513209210e+00 4.513209210e+00 -2.401193870e+00 -2.401193870e+00 6.093148885e+00 6.093148885e+00 2.16 -1.917600744e+00 -1.917600744e+00 2.805391516e+00 2.805391516e+00 -2.819308422e+00 -2.819308422e+00 4.348803553e+00 4.348803553e+00 2.18 -2.747825540e+00 -2.747825540e+00 1.309770616e+00 1.309770616e+00 -3.152012683e+00 -3.152012683e+00 2.813364769e+00 2.813364769e+00 2.20 -3.444870974e+00 -3.444870974e+00 1.235845138e-02 1.235845138e-02 -3.407824579e+00 -3.407824579e+00 1.468773357e+00 1.468773357e+00 2.22 -4.020198444e+00 -4.020198444e+00 -1.101672917e+00 -1.101672917e+00 -3.595672873e+00 -3.595672873e+00 2.971201650e-01 2.971201650e-01 2.24 -4.485296392e+00 -4.485296392e+00 -2.047577391e+00 -2.047577391e+00 -3.724542876e+00 -3.724542876e+00 -7.192335911e-01 -7.192335911e-01 2.26 -4.851662179e+00 -4.851662179e+00 -2.840544791e+00 -2.840544791e+00 -3.803394481e+00 -3.803394481e+00 -1.597165018e+00 -1.597165018e+00 2.28 -5.130915074e+00 -5.130915074e+00 -3.498038483e+00 -3.498038483e+00 -3.841386022e+00 -3.841386022e+00 -2.352967185e+00 -2.352967185e+00 2.30 -5.335618396e+00 -5.335618396e+00 -4.039861114e+00 -4.039861114e+00 -3.847544005e+00 -3.847544005e+00 -3.002141049e+00 -3.002141049e+00 2.32 -5.478363615e+00 -5.478363615e+00 -4.485236363e+00 -4.485236363e+00 -3.830689566e+00 -3.830689566e+00 -3.559374407e+00 -3.559374407e+00 2.34 -5.571055912e+00 -5.571055912e+00 -4.852312663e+00 -4.852312663e+00 -3.799309343e+00 -3.799309343e+00 -4.037828349e+00 -4.037828349e+00 2.36 -5.624700309e+00 -5.624700309e+00 -5.157242014e+00 -5.157242014e+00 -3.761142670e+00 -3.761142670e+00 -4.448645459e+00 -4.448645459e+00 2.38 -5.649610866e+00 -5.649610866e+00 -5.413882098e+00 -5.413882098e+00 -3.723224285e+00 -3.723224285e+00 -4.802408298e+00 -4.802408298e+00 2.40 -5.656028035e+00 -5.656028035e+00 -5.635914891e+00 -5.635914891e+00 -3.692144021e+00 -3.692144021e+00 -5.110978760e+00 -5.110978760e+00 2.42 -5.652502135e+00 -5.652502135e+00 -5.835031782e+00 -5.835031782e+00 -3.672714464e+00 -3.672714464e+00 -5.384909162e+00 -5.384909162e+00 2.44 -5.644921659e+00 -5.644921659e+00 -6.020192777e+00 -6.020192777e+00 -3.667393982e+00 -3.667393982e+00 -5.632498936e+00 -5.632498936e+00 2.46 -5.637302911e+00 -5.637302911e+00 -6.197369664e+00 -6.197369664e+00 -3.676369956e+00 -3.676369956e+00 -5.859960380e+00 -5.859960380e+00 2.48 -5.631422798e+00 -5.631422798e+00 -6.369408726e+00 -6.369408726e+00 -3.697267067e+00 -3.697267067e+00 -6.070977908e+00 -6.070977908e+00 2.50 -5.626650023e+00 -5.626650023e+00 -6.536363815e+00 -6.536363815e+00 -3.725258218e+00 -3.725258218e+00 -6.266637012e+00 -6.266637012e+00 2.52 -5.620433433e+00 -5.620433433e+00 -6.695711616e+00 -6.695711616e+00 -3.754362546e+00 -3.754362546e+00 -6.445386461e+00 -6.445386461e+00 2.54 -5.609899034e+00 -5.609899034e+00 -6.842556308e+00 -6.842556308e+00 -3.780889717e+00 -3.780889717e+00 -6.604002348e+00 -6.604002348e+00 2.56 -5.592479435e+00 -5.592479435e+00 -6.971918651e+00 -6.971918651e+00 -3.802068783e+00 -3.802068783e+00 -6.739774014e+00 -6.739774014e+00 2.58 -5.565583573e+00 -5.565583573e+00 -7.079262002e+00 -7.079262002e+00 -3.815349253e+00 -3.815349253e+00 -6.850441758e+00 -6.850441758e+00 2.60 -5.526672752e+00 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