# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2003--Shim-J-H-Park-S-I-Cho-Y-W-Lee-B-J--Ni-W # implementation = 2003--Shim-J-H--Ni-W--LAMMPS--ipr1 # composition = NiW # 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 1.749738922e+03 1.749738922e+03 nan nan 0.74 nan nan nan nan 1.626142363e+03 1.626142363e+03 nan nan 0.76 nan nan nan nan 1.510920818e+03 1.510920818e+03 nan nan 0.78 nan nan nan nan 1.403523775e+03 1.403523775e+03 nan nan 0.80 nan nan nan nan 1.303436019e+03 1.303436019e+03 nan nan 0.82 nan nan nan nan 1.210175415e+03 1.210175415e+03 nan nan 0.84 1.753044213e+03 1.753044213e+03 nan nan 1.123290832e+03 1.123290832e+03 nan nan 0.86 1.627979359e+03 1.627979359e+03 nan nan 1.042360194e+03 1.042360194e+03 nan nan 0.88 1.511455037e+03 1.511455037e+03 nan nan 9.669886474e+02 9.669886474e+02 nan nan 0.90 1.402905948e+03 1.402905948e+03 nan nan 8.968068466e+02 8.968068466e+02 nan nan 0.92 1.301803271e+03 1.301803271e+03 1.947737241e+03 1.947737241e+03 8.314693417e+02 8.314693417e+02 nan nan 0.94 1.207652360e+03 1.207652360e+03 1.809846448e+03 1.809846448e+03 7.706530688e+02 7.706530688e+02 1.818130459e+03 1.818130459e+03 0.96 1.119990582e+03 1.119990582e+03 1.681313009e+03 1.681313009e+03 7.140559314e+02 7.140559314e+02 1.690188277e+03 1.690188277e+03 0.98 1.038385298e+03 1.038385298e+03 1.561520274e+03 1.561520274e+03 6.613954720e+02 6.613954720e+02 1.570891255e+03 1.570891255e+03 1.00 9.624319547e+02 9.624319547e+02 1.449891270e+03 1.449891270e+03 6.124076242e+02 6.124076242e+02 1.459671199e+03 1.459671199e+03 1.02 8.917523076e+02 8.917523076e+02 1.345886209e+03 1.345886209e+03 5.668455440e+02 5.668455440e+02 1.355996424e+03 1.355996424e+03 1.04 8.259927480e+02 8.259927480e+02 1.249000135e+03 1.249000135e+03 5.244785129e+02 5.244785129e+02 1.259369452e+03 1.259369452e+03 1.06 7.648227352e+02 7.648227352e+02 1.158760729e+03 1.158760729e+03 4.850909096e+02 4.850909096e+02 1.169324860e+03 1.169324860e+03 1.08 7.079333270e+02 7.079333270e+02 1.074726241e+03 1.074726241e+03 4.484812460e+02 4.484812460e+02 1.085427254e+03 1.085427254e+03 1.10 6.550358019e+02 6.550358019e+02 9.964835575e+02 9.964835575e+02 4.144612635e+02 4.144612635e+02 1.007269370e+03 1.007269370e+03 1.12 6.058603665e+02 6.058603665e+02 9.236463794e+02 9.236463794e+02 3.828550855e+02 3.828550855e+02 9.344702970e+02 9.344702970e+02 1.14 5.601549444e+02 5.601549444e+02 8.558535244e+02 8.558535244e+02 3.534984233e+02 3.534984233e+02 8.666738035e+02 8.666738035e+02 1.16 5.176840412e+02 5.176840412e+02 7.927673278e+02 7.927673278e+02 3.262378318e+02 3.262378318e+02 8.035467747e+02 8.035467747e+02 1.18 4.782276797e+02 4.782276797e+02 7.340721449e+02 7.340721449e+02 3.009300119e+02 3.009300119e+02 7.447777427e+02 7.447777427e+02 1.20 4.415804032e+02 4.415804032e+02 6.794729473e+02 6.794729473e+02 2.774411566e+02 2.774411566e+02 6.900755094e+02 6.900755094e+02 1.22 4.075503400e+02 4.075503400e+02 6.286940062e+02 6.286940062e+02 2.556463385e+02 2.556463385e+02 6.391678555e+02 6.391678555e+02 1.24 3.759583283e+02 3.759583283e+02 5.814776591e+02 5.814776591e+02 2.354289360e+02 2.354289360e+02 5.918003306e+02 5.918003306e+02 1.26 3.466370951e+02 3.466370951e+02 5.375831520e+02 5.375831520e+02 2.166800956e+02 2.166800956e+02 5.477351175e+02 5.477351175e+02 1.28 3.194304876e+02 3.194304876e+02 4.967855564e+02 4.967855564e+02 1.992982280e+02 1.992982280e+02 5.067499693e+02 5.067499693e+02 1.30 2.941927529e+02 2.941927529e+02 4.588747523e+02 4.588747523e+02 1.831885367e+02 1.831885367e+02 4.686372118e+02 4.686372118e+02 1.32 2.707878633e+02 2.707878633e+02 4.236544767e+02 4.236544767e+02 1.682625759e+02 1.682625759e+02 4.332028095e+02 4.332028095e+02 1.34 2.490888847e+02 2.490888847e+02 3.909414308e+02 3.909414308e+02 1.544378365e+02 1.544378365e+02 4.002654893e+02 4.002654893e+02 1.36 2.289773842e+02 2.289773842e+02 3.605644443e+02 3.605644443e+02 1.416373592e+02 1.416373592e+02 3.696559204e+02 3.696559204e+02 1.38 2.103428766e+02 2.103428766e+02 3.323636919e+02 3.323636919e+02 1.297893711e+02 1.297893711e+02 3.412159447e+02 3.412159447e+02 1.40 1.930823054e+02 1.930823054e+02 3.061899600e+02 3.061899600e+02 1.188269466e+02 1.188269466e+02 3.147978571e+02 3.147978571e+02 1.42 1.770995566e+02 1.770995566e+02 2.819039588e+02 2.819039588e+02 1.086876887e+02 1.086876887e+02 2.902637297e+02 2.902637297e+02 1.44 1.623050044e+02 1.623050044e+02 2.593756790e+02 2.593756790e+02 9.931343226e+01 9.931343226e+01 2.674847802e+02 2.674847802e+02 1.46 1.486150851e+02 1.486150851e+02 2.384837887e+02 2.384837887e+02 9.064996479e+01 9.064996479e+01 2.463407794e+02 2.463407794e+02 1.48 1.359518988e+02 1.359518988e+02 2.191150686e+02 2.191150686e+02 8.264676602e+01 8.264676602e+01 2.267194963e+02 2.267194963e+02 1.50 1.242428368e+02 1.242428368e+02 2.011638837e+02 2.011638837e+02 7.525676396e+01 7.525676396e+01 2.085161789e+02 2.085161789e+02 1.52 1.134202320e+02 1.134202320e+02 1.845316881e+02 1.845316881e+02 6.843610664e+01 6.843610664e+01 1.916330677e+02 1.916330677e+02 1.54 1.034210329e+02 1.034210329e+02 1.691265613e+02 1.691265613e+02 6.214394860e+01 6.214394860e+01 1.759789399e+02 1.759789399e+02 1.56 9.418649799e+01 9.418649799e+01 1.548627748e+02 1.548627748e+02 5.634225117e+01 5.634225117e+01 1.614686832e+02 1.614686832e+02 1.58 8.566190997e+01 8.566190997e+01 1.416603859e+02 1.416603859e+02 5.099559565e+01 5.099559565e+01 1.480228967e+02 1.480228967e+02 1.60 7.779630835e+01 7.779630835e+01 1.294448576e+02 1.294448576e+02 4.607100858e+01 4.607100858e+01 1.355675167e+02 1.355675167e+02 1.62 7.054223958e+01 7.054223958e+01 1.181467029e+02 1.181467029e+02 4.153779839e+01 4.153779839e+01 1.240334673e+02 1.240334673e+02 1.64 6.385552316e+01 6.385552316e+01 1.077011518e+02 1.077011518e+02 3.736740260e+01 3.736740260e+01 1.133563327e+02 1.133563327e+02 1.66 5.769503309e+01 5.769503309e+01 9.804784063e+01 9.804784063e+01 3.353324503e+01 3.353324503e+01 1.034760510e+02 1.034760510e+02 1.68 5.202249340e+01 5.202249340e+01 8.913051971e+01 8.913051971e+01 3.001060227e+01 3.001060227e+01 9.433662747e+01 9.433662747e+01 1.70 4.680228707e+01 4.680228707e+01 8.089678155e+01 8.089678155e+01 2.677647889e+01 2.677647889e+01 8.588586627e+01 8.588586627e+01 1.72 4.200127746e+01 4.200127746e+01 7.329780564e+01 7.329780564e+01 2.380949085e+01 2.380949085e+01 7.807511946e+01 7.807511946e+01 1.74 3.758864126e+01 3.758864126e+01 6.628812006e+01 6.628812006e+01 2.108975645e+01 2.108975645e+01 7.085905233e+01 7.085905233e+01 1.76 3.353571257e+01 3.353571257e+01 5.982537856e+01 5.982537856e+01 1.859879456e+01 1.859879456e+01 6.419542370e+01 6.419542370e+01 1.78 2.981583703e+01 2.981583703e+01 5.387015203e+01 5.387015203e+01 1.631942947e+01 1.631942947e+01 5.804488067e+01 5.804488067e+01 1.80 2.640423561e+01 2.640423561e+01 4.838573360e+01 4.838573360e+01 1.423570202e+01 1.423570202e+01 5.237076646e+01 5.237076646e+01 1.82 2.327787740e+01 2.327787740e+01 4.333795638e+01 4.333795638e+01 1.233278659e+01 1.233278659e+01 4.713894087e+01 4.713894087e+01 1.84 2.041536069e+01 2.041536069e+01 3.869502316e+01 3.869502316e+01 1.059691361e+01 1.059691361e+01 4.231761236e+01 4.231761236e+01 1.86 1.779680197e+01 1.779680197e+01 3.442734712e+01 3.442734712e+01 9.015297188e+00 9.015297188e+00 3.787718105e+01 3.787718105e+01 1.88 1.540373225e+01 1.540373225e+01 3.050740312e+01 3.050740312e+01 7.576067503e+00 7.576067503e+00 3.379009201e+01 3.379009201e+01 1.90 1.321900024e+01 1.321900024e+01 2.690958860e+01 2.690958860e+01 6.268207758e+00 6.268207758e+00 3.003069810e+01 3.003069810e+01 1.92 1.122668197e+01 1.122668197e+01 2.361009367e+01 2.361009367e+01 5.081495292e+00 5.081495292e+00 2.657513176e+01 2.657513176e+01 1.94 9.411996438e+00 9.411996438e+00 2.058677976e+01 2.058677976e+01 4.006446668e+00 4.006446668e+00 2.340118525e+01 2.340118525e+01 1.96 7.761226825e+00 7.761226825e+00 1.781906625e+01 1.781906625e+01 3.034266275e+00 3.034266275e+00 2.048819871e+01 2.048819871e+01 1.98 6.261647020e+00 6.261647020e+00 1.528782453e+01 1.528782453e+01 2.156798650e+00 2.156798650e+00 1.781695563e+01 1.781695563e+01 2.00 4.901453034e+00 4.901453034e+00 1.297527918e+01 1.297527918e+01 1.366483811e+00 1.366483811e+00 1.536958512e+01 1.536958512e+01 2.02 3.669699015e+00 3.669699015e+00 1.086491556e+01 1.086491556e+01 6.563156050e-01 6.563156050e-01 1.312947070e+01 1.312947070e+01 2.04 2.556237562e+00 2.556237562e+00 8.941393602e+00 8.941393602e+00 1.980291509e-02 1.980291509e-02 1.108116507e+01 1.108116507e+01 2.06 1.551664044e+00 1.551664044e+00 7.190467357e+00 7.190467357e+00 -5.490665247e-01 -5.490665247e-01 9.210310539e+00 9.210310539e+00 2.08 6.472646827e-01 6.472646827e-01 5.598909818e+00 5.598909818e+00 -1.055859865e+00 -1.055859865e+00 7.503564735e+00 7.503564735e+00 2.10 -1.650318619e-01 -1.650318619e-01 4.154442812e+00 4.154442812e+00 -1.505730583e+00 -1.505730583e+00 5.948531211e+00 5.948531211e+00 2.12 -8.926996335e-01 -8.926996335e-01 2.845671564e+00 2.845671564e+00 -1.903447790e+00 -1.903447790e+00 4.533694701e+00 4.533694701e+00 2.14 -1.542657455e+00 -1.542657455e+00 1.662023632e+00 1.662023632e+00 -2.253423528e+00 -2.253423528e+00 3.248360673e+00 3.248360673e+00 2.16 -2.121308147e+00 -2.121308147e+00 5.936919415e-01 5.936919415e-01 -2.559738213e+00 -2.559738213e+00 2.082598912e+00 2.082598912e+00 2.18 -2.634575074e+00 -2.634575074e+00 -3.684183484e-01 -3.684183484e-01 -2.826164321e+00 -2.826164321e+00 1.027190884e+00 1.027190884e+00 2.20 -3.087936199e+00 -3.087936199e+00 -1.232739413e+00 -1.232739413e+00 -3.056188452e+00 -3.056188452e+00 7.358061427e-02 7.358061427e-02 2.22 -3.486455805e+00 -3.486455805e+00 -2.007086978e+00 -2.007086978e+00 -3.253031867e+00 -3.253031867e+00 -7.861711310e-01 -7.861711310e-01 2.24 -3.834814044e+00 -3.834814044e+00 -2.698703422e+00 -2.698703422e+00 -3.419669613e+00 -3.419669613e+00 -1.559429593e+00 -1.559429593e+00 2.26 -4.137334459e+00 -4.137334459e+00 -3.314297952e+00 -3.314297952e+00 -3.558848308e+00 -3.558848308e+00 -2.253025884e+00 -2.253025884e+00 2.28 -4.398009600e+00 -4.398009600e+00 -3.860084062e+00 -3.860084062e+00 -3.673102702e+00 -3.673102702e+00 -2.873294167e+00 -2.873294167e+00 2.30 -4.620524887e+00 -4.620524887e+00 -4.341814440e+00 -4.341814440e+00 -3.764771070e+00 -3.764771070e+00 -3.426106324e+00 -3.426106324e+00 2.32 -4.808280810e+00 -4.808280810e+00 -4.764813504e+00 -4.764813504e+00 -3.836009530e+00 -3.836009530e+00 -3.916904270e+00 -3.916904270e+00 2.34 -4.964413594e+00 -4.964413594e+00 -5.134007707e+00 -5.134007707e+00 -3.888805355e+00 -3.888805355e+00 -4.350730088e+00 -4.350730088e+00 2.36 -5.091814429e+00 -5.091814429e+00 -5.453953786e+00 -5.453953786e+00 -3.924989339e+00 -3.924989339e+00 -4.732254110e+00 -4.732254110e+00 2.38 -5.193147356e+00 -5.193147356e+00 -5.728865059e+00 -5.728865059e+00 -3.946247286e+00 -3.946247286e+00 -5.065801081e+00 -5.065801081e+00 2.40 -5.270865904e+00 -5.270865904e+00 -5.962635927e+00 -5.962635927e+00 -3.954130684e+00 -3.954130684e+00 -5.355374552e+00 -5.355374552e+00 2.42 -5.327228568e+00 -5.327228568e+00 -6.158864686e+00 -6.158864686e+00 -3.950066601e+00 -3.950066601e+00 -5.604679593e+00 -5.604679593e+00 2.44 -5.364313189e+00 -5.364313189e+00 -6.320874766e+00 -6.320874766e+00 -3.935366877e+00 -3.935366877e+00 -5.817143958e+00 -5.817143958e+00 2.46 -5.384030332e+00 -5.384030332e+00 -6.451734505e+00 -6.451734505e+00 -3.911236636e+00 -3.911236636e+00 -5.995937800e+00 -5.995937800e+00 2.48 -5.388135714e+00 -5.388135714e+00 -6.554275546e+00 -6.554275546e+00 -3.878782184e+00 -3.878782184e+00 -6.143992020e+00 -6.143992020e+00 2.50 -5.378241753e+00 -5.378241753e+00 -6.631109966e+00 -6.631109966e+00 -3.839018309e+00 -3.839018309e+00 -6.264015367e+00 -6.264015367e+00 2.52 -5.355828297e+00 -5.355828297e+00 -6.684646210e+00 -6.684646210e+00 -3.792875042e+00 -3.792875042e+00 -6.358510343e+00 -6.358510343e+00 2.54 -5.322252595e+00 -5.322252595e+00 -6.717103910e+00 -6.717103910e+00 -3.741203903e+00 -3.741203903e+00 -6.429788021e+00 -6.429788021e+00 2.56 -5.278758544e+00 -5.278758544e+00 -6.730527671e+00 -6.730527671e+00 -3.684783656e+00 -3.684783656e+00 -6.479981825e+00 -6.479981825e+00 2.58 -5.226485287e+00 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