# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Al # implementation = 2020--Farkas-D--Fe-Ni-Cr-Co-Al--LAMMPS--ipr1 # composition = AlCr # 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 2022-05-24 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 -2.953956317e+02 -2.953956317e+02 nan nan 0.82 nan nan nan nan -2.737125653e+02 -2.737125653e+02 nan nan 0.84 nan nan nan nan -2.532195153e+02 -2.532195153e+02 nan nan 0.86 nan nan nan nan -2.338968657e+02 -2.338968657e+02 nan nan 0.88 nan nan nan nan -2.159149600e+02 -2.159149600e+02 nan nan 0.90 -3.213151282e+02 -3.213151282e+02 nan nan -1.994573066e+02 -1.994573066e+02 nan nan 0.92 -3.001964031e+02 -3.001964031e+02 nan nan -1.843172753e+02 -1.843172753e+02 nan nan 0.94 -2.806072478e+02 -2.806072478e+02 nan nan -1.699938735e+02 -1.699938735e+02 nan nan 0.96 -2.622972441e+02 -2.622972441e+02 nan nan -1.563442078e+02 -1.563442078e+02 nan nan 0.98 -2.454670346e+02 -2.454670346e+02 nan nan -1.436440548e+02 -1.436440548e+02 nan nan 1.00 -2.302484974e+02 -2.302484974e+02 nan nan -1.320752208e+02 -1.320752208e+02 nan nan 1.02 -2.166361918e+02 -2.166361918e+02 -2.859902846e+02 -2.859902846e+02 -1.216354716e+02 -1.216354716e+02 -3.048741867e+02 -3.048741867e+02 1.04 -2.044944872e+02 -2.044944872e+02 -2.704738033e+02 -2.704738033e+02 -1.122287015e+02 -1.122287015e+02 -2.873804220e+02 -2.873804220e+02 1.06 -1.935788008e+02 -1.935788008e+02 -2.561501930e+02 -2.561501930e+02 -1.037506976e+02 -1.037506976e+02 -2.709645551e+02 -2.709645551e+02 1.08 -1.834666476e+02 -1.834666476e+02 -2.428574619e+02 -2.428574619e+02 -9.612394632e+01 -9.612394632e+01 -2.555122369e+02 -2.555122369e+02 1.10 -1.738708664e+02 -1.738708664e+02 -2.303747267e+02 -2.303747267e+02 -8.924873619e+01 -8.924873619e+01 -2.410101545e+02 -2.410101545e+02 1.12 -1.647246327e+02 -1.647246327e+02 -2.184173757e+02 -2.184173757e+02 -8.297205463e+01 -8.297205463e+01 -2.275865354e+02 -2.275865354e+02 1.14 -1.560485722e+02 -1.560485722e+02 -2.068638816e+02 -2.068638816e+02 -7.722409663e+01 -7.722409663e+01 -2.153690824e+02 -2.153690824e+02 1.16 -1.477289555e+02 -1.477289555e+02 -1.957291349e+02 -1.957291349e+02 -7.200228263e+01 -7.200228263e+01 -2.044167061e+02 -2.044167061e+02 1.18 -1.395615060e+02 -1.395615060e+02 -1.851475063e+02 -1.851475063e+02 -6.730336275e+01 -6.730336275e+01 -1.946092789e+02 -1.946092789e+02 1.20 -1.314157343e+02 -1.314157343e+02 -1.753429375e+02 -1.753429375e+02 -6.312711102e+01 -6.312711102e+01 -1.856883140e+02 -1.856883140e+02 1.22 -1.232440861e+02 -1.232440861e+02 -1.663999606e+02 -1.663999606e+02 -5.943035306e+01 -5.943035306e+01 -1.774144888e+02 -1.774144888e+02 1.24 -1.150920603e+02 -1.150920603e+02 -1.582017031e+02 -1.582017031e+02 -5.608182878e+01 -5.608182878e+01 -1.696384576e+02 -1.696384576e+02 1.26 -1.070525076e+02 -1.070525076e+02 -1.506690676e+02 -1.506690676e+02 -5.298504235e+01 -5.298504235e+01 -1.622490186e+02 -1.622490186e+02 1.28 -9.921256167e+01 -9.921256167e+01 -1.437483012e+02 -1.437483012e+02 -5.009231767e+01 -5.009231767e+01 -1.551634616e+02 -1.551634616e+02 1.30 -9.171065596e+01 -9.171065596e+01 -1.373624627e+02 -1.373624627e+02 -4.739687790e+01 -4.739687790e+01 -1.483013573e+02 -1.483013573e+02 1.32 -8.464415029e+01 -8.464415029e+01 -1.313858593e+02 -1.313858593e+02 -4.489039381e+01 -4.489039381e+01 -1.416194318e+02 -1.416194318e+02 1.34 -7.809676134e+01 -7.809676134e+01 -1.256691373e+02 -1.256691373e+02 -4.251723352e+01 -4.251723352e+01 -1.351018850e+02 -1.351018850e+02 1.36 -7.219683973e+01 -7.219683973e+01 -1.201399995e+02 -1.201399995e+02 -4.022272296e+01 -4.022272296e+01 -1.287282833e+02 -1.287282833e+02 1.38 -6.702254362e+01 -6.702254362e+01 -1.147764522e+02 -1.147764522e+02 -3.797895807e+01 -3.797895807e+01 -1.225344309e+02 -1.225344309e+02 1.40 -6.255025294e+01 -6.255025294e+01 -1.095387831e+02 -1.095387831e+02 -3.577266463e+01 -3.577266463e+01 -1.165792251e+02 -1.165792251e+02 1.42 -5.873302824e+01 -5.873302824e+01 -1.043504952e+02 -1.043504952e+02 -3.358284317e+01 -3.358284317e+01 -1.108848497e+02 -1.108848497e+02 1.44 -5.549049607e+01 -5.549049607e+01 -9.913103654e+01 -9.913103654e+01 -3.137619878e+01 -3.137619878e+01 -1.054037208e+02 -1.054037208e+02 1.46 -5.267803798e+01 -5.267803798e+01 -9.379014797e+01 -9.379014797e+01 -2.909379158e+01 -2.909379158e+01 -1.000491841e+02 -1.000491841e+02 1.48 -5.016168619e+01 -5.016168619e+01 -8.828475123e+01 -8.828475123e+01 -2.668309508e+01 -2.668309508e+01 -9.475315276e+01 -9.475315276e+01 1.50 -4.785225356e+01 -4.785225356e+01 -8.268224769e+01 -8.268224769e+01 -2.415067139e+01 -2.415067139e+01 -8.948494668e+01 -8.948494668e+01 1.52 -4.568686293e+01 -4.568686293e+01 -7.709103255e+01 -7.709103255e+01 -2.154000712e+01 -2.154000712e+01 -8.423850002e+01 -8.423850002e+01 1.54 -4.361448253e+01 -4.361448253e+01 -7.160704480e+01 -7.160704480e+01 -1.890537721e+01 -1.890537721e+01 -7.902350131e+01 -7.902350131e+01 1.56 -4.158804011e+01 -4.158804011e+01 -6.629412963e+01 -6.629412963e+01 -1.630065229e+01 -1.630065229e+01 -7.386071583e+01 -7.386071583e+01 1.58 -3.955796835e+01 -3.955796835e+01 -6.119117126e+01 -6.119117126e+01 -1.376403931e+01 -1.376403931e+01 -6.877073884e+01 -6.877073884e+01 1.60 -3.749983926e+01 -3.749983926e+01 -5.631968311e+01 -5.631968311e+01 -1.130977355e+01 -1.130977355e+01 -6.376401989e+01 -6.376401989e+01 1.62 -3.539412370e+01 -3.539412370e+01 -5.167618310e+01 -5.167618310e+01 -8.949321680e+00 -8.949321680e+00 -5.885858990e+01 -5.885858990e+01 1.64 -3.321445250e+01 -3.321445250e+01 -4.728464500e+01 -4.728464500e+01 -6.780840686e+00 -6.780840686e+00 -5.408259743e+01 -5.408259743e+01 1.66 -3.094836482e+01 -3.094836482e+01 -4.317865649e+01 -4.317865649e+01 -5.087495728e+00 -5.087495728e+00 -4.947919759e+01 -4.947919759e+01 1.68 -2.859834827e+01 -2.859834827e+01 -3.937267689e+01 -3.937267689e+01 -3.799249293e+00 -3.799249293e+00 -4.509569842e+01 -4.509569842e+01 1.70 -2.618960359e+01 -2.618960359e+01 -3.588088378e+01 -3.588088378e+01 -2.834453284e+00 -2.834453284e+00 -4.098687711e+01 -4.098687711e+01 1.72 -2.375453888e+01 -2.375453888e+01 -3.271054697e+01 -3.271054697e+01 -2.125445178e+00 -2.125445178e+00 -3.719350514e+01 -3.719350514e+01 1.74 -2.132643402e+01 -2.132643402e+01 -2.984775410e+01 -2.984775410e+01 -1.614658484e+00 -1.614658484e+00 -3.371260884e+01 -3.371260884e+01 1.76 -1.894006431e+01 -1.894006431e+01 -2.727076676e+01 -2.727076676e+01 -1.256518914e+00 -1.256518914e+00 -3.052446400e+01 -3.052446400e+01 1.78 -1.660997575e+01 -1.660997575e+01 -2.494041533e+01 -2.494041533e+01 -1.013063746e+00 -1.013063746e+00 -2.760583976e+01 -2.760583976e+01 1.80 -1.433769603e+01 -1.433769603e+01 -2.280410748e+01 -2.280410748e+01 -8.516401482e-01 -8.516401482e-01 -2.493637698e+01 -2.493637698e+01 1.82 -1.212117439e+01 -1.212117439e+01 -2.081054999e+01 -2.081054999e+01 -7.451610041e-01 -7.451610041e-01 -2.250151476e+01 -2.250151476e+01 1.84 -9.966450651e+00 -9.966450651e+00 -1.892071005e+01 -1.892071005e+01 -6.701222557e-01 -6.701222557e-01 -2.028627165e+01 -2.028627165e+01 1.86 -7.903054082e+00 -7.903054082e+00 -1.712456603e+01 -1.712456603e+01 -6.172568651e-01 -6.172568651e-01 -1.827611499e+01 -1.827611499e+01 1.88 -6.114377015e+00 -6.114377015e+00 -1.542722429e+01 -1.542722429e+01 -6.089574546e-01 -6.089574546e-01 -1.645451659e+01 -1.645451659e+01 1.90 -4.795719767e+00 -4.795719767e+00 -1.382638186e+01 -1.382638186e+01 -6.550338467e-01 -6.550338467e-01 -1.480010430e+01 -1.480010430e+01 1.92 -3.849337401e+00 -3.849337401e+00 -1.231040366e+01 -1.231040366e+01 -7.393482058e-01 -7.393482058e-01 -1.329116718e+01 -1.329116718e+01 1.94 -3.184326510e+00 -3.184326510e+00 -1.086673956e+01 -1.086673956e+01 -8.456315191e-01 -8.456315191e-01 -1.190798070e+01 -1.190798070e+01 1.96 -2.729222406e+00 -2.729222406e+00 -9.489607013e+00 -9.489607013e+00 -9.595273184e-01 -9.595273184e-01 -1.063147250e+01 -1.063147250e+01 1.98 -2.429807160e+00 -2.429807160e+00 -8.175597673e+00 -8.175597673e+00 -1.073467107e+00 -1.073467107e+00 -9.436424320e+00 -9.436424320e+00 2.00 -2.244997812e+00 -2.244997812e+00 -6.926922659e+00 -6.926922659e+00 -1.186353038e+00 -1.186353038e+00 -8.296328622e+00 -8.296328622e+00 2.02 -2.143121289e+00 -2.143121289e+00 -5.841614195e+00 -5.841614195e+00 -1.297570943e+00 -1.297570943e+00 -7.193945279e+00 -7.193945279e+00 2.04 -2.099534005e+00 -2.099534005e+00 -5.025292367e+00 -5.025292367e+00 -1.406589913e+00 -1.406589913e+00 -6.139194616e+00 -6.139194616e+00 2.06 -2.095517589e+00 -2.095517589e+00 -4.429939941e+00 -4.429939941e+00 -1.513097551e+00 -1.513097551e+00 -5.252470285e+00 -5.252470285e+00 2.08 -2.116665168e+00 -2.116665168e+00 -4.009575650e+00 -4.009575650e+00 -1.616955433e+00 -1.616955433e+00 -4.552140873e+00 -4.552140873e+00 2.10 -2.151252294e+00 -2.151252294e+00 -3.723993508e+00 -3.723993508e+00 -1.717820532e+00 -1.717820532e+00 -4.017675123e+00 -4.017675123e+00 2.12 -2.192675435e+00 -2.192675435e+00 -3.540985219e+00 -3.540985219e+00 -1.815290969e+00 -1.815290969e+00 -3.627598292e+00 -3.627598292e+00 2.14 -2.246554373e+00 -2.246554373e+00 -3.435718553e+00 -3.435718553e+00 -1.908988036e+00 -1.908988036e+00 -3.359926231e+00 -3.359926231e+00 2.16 -2.317928663e+00 -2.317928663e+00 -3.388758544e+00 -3.388758544e+00 -1.998377285e+00 -1.998377285e+00 -3.192362311e+00 -3.192362311e+00 2.18 -2.405775852e+00 -2.405775852e+00 -3.384311121e+00 -3.384311121e+00 -2.082445632e+00 -2.082445632e+00 -3.103118117e+00 -3.103118117e+00 2.20 -2.502354320e+00 -2.502354320e+00 -3.407773947e+00 -3.407773947e+00 -2.159749743e+00 -2.159749743e+00 -3.072683113e+00 -3.072683113e+00 2.22 -2.601081835e+00 -2.601081835e+00 -3.446451381e+00 -3.446451381e+00 -2.229398752e+00 -2.229398752e+00 -3.084615379e+00 -3.084615379e+00 2.24 -2.697784360e+00 -2.697784360e+00 -3.491117240e+00 -3.491117240e+00 -2.291775221e+00 -2.291775221e+00 -3.126342586e+00 -3.126342586e+00 2.26 -2.788935902e+00 -2.788935902e+00 -3.534310069e+00 -3.534310069e+00 -2.347420655e+00 -2.347420655e+00 -3.187452353e+00 -3.187452353e+00 2.28 -2.871493346e+00 -2.871493346e+00 -3.570806938e+00 -3.570806938e+00 -2.396788755e+00 -2.396788755e+00 -3.259032267e+00 -3.259032267e+00 2.30 -2.943202657e+00 -2.943202657e+00 -3.597575898e+00 -3.597575898e+00 -2.440186695e+00 -2.440186695e+00 -3.333505729e+00 -3.333505729e+00 2.32 -3.003754613e+00 -3.003754613e+00 -3.615274401e+00 -3.615274401e+00 -2.477957084e+00 -2.477957084e+00 -3.404608949e+00 -3.404608949e+00 2.34 -3.053745708e+00 -3.053745708e+00 -3.628448775e+00 -3.628448775e+00 -2.510310227e+00 -2.510310227e+00 -3.467623882e+00 -3.467623882e+00 2.36 -3.093927585e+00 -3.093927585e+00 -3.640436645e+00 -3.640436645e+00 -2.537349222e+00 -2.537349222e+00 -3.519331490e+00 -3.519331490e+00 2.38 -3.125347030e+00 -3.125347030e+00 -3.653560096e+00 -3.653560096e+00 -2.559152713e+00 -2.559152713e+00 -3.557782281e+00 -3.557782281e+00 2.40 -3.149282027e+00 -3.149282027e+00 -3.668505476e+00 -3.668505476e+00 -2.575826347e+00 -2.575826347e+00 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