# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Ostovari-Moghaddam-A-Fereidonnejad-R-Moaddeli-M-et-al--Zr-Co # implementation = 2025--Ostovari-Moghaddam-A--Zr-Co--LAMMPS--ipr1 # composition = CoZr # 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 2025-07-01 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 1.579388692e+02 1.579388692e+02 nan nan 0.80 nan nan nan nan 1.500033581e+02 1.500033581e+02 nan nan 0.82 nan nan nan nan 1.424212686e+02 1.424212686e+02 nan nan 0.84 nan nan nan nan 1.351780872e+02 1.351780872e+02 nan nan 0.86 nan nan nan nan 1.282598569e+02 1.282598569e+02 nan nan 0.88 nan nan nan nan 1.216531576e+02 1.216531576e+02 nan nan 0.90 1.976281375e+02 1.976281375e+02 nan nan 1.153450865e+02 1.153450865e+02 nan nan 0.92 1.875333837e+02 1.875333837e+02 nan nan 1.093232396e+02 1.093232396e+02 nan nan 0.94 1.778942689e+02 1.778942689e+02 nan nan 1.035756936e+02 1.035756936e+02 nan nan 0.96 1.686917928e+02 1.686917928e+02 nan nan 9.809098859e+01 9.809098859e+01 nan nan 0.98 1.599077000e+02 1.599077000e+02 2.960520239e+02 2.960520239e+02 9.285811116e+01 9.285811116e+01 nan nan 1.00 1.515244517e+02 1.515244517e+02 2.807053106e+02 2.807053106e+02 8.786647802e+01 8.786647802e+01 2.844309984e+02 2.844309984e+02 1.02 1.435251998e+02 1.435251998e+02 2.660764493e+02 2.660764493e+02 8.310592045e+01 8.310592045e+01 2.700040273e+02 2.700040273e+02 1.04 1.358937606e+02 1.358937606e+02 2.521337658e+02 2.521337658e+02 7.856666906e+01 7.856666906e+01 2.562342640e+02 2.562342640e+02 1.06 1.286145904e+02 1.286145904e+02 2.388469313e+02 2.388469313e+02 7.423933908e+01 7.423933908e+01 2.430936733e+02 2.430936733e+02 1.08 1.216727613e+02 1.216727613e+02 2.261869076e+02 2.261869076e+02 7.011491627e+01 7.011491627e+01 2.305553594e+02 2.305553594e+02 1.10 1.150539386e+02 1.150539386e+02 2.141258930e+02 2.141258930e+02 6.618474321e+01 6.618474321e+01 2.185935206e+02 2.185935206e+02 1.12 1.087443582e+02 1.087443582e+02 2.026372715e+02 2.026372715e+02 6.244050605e+01 6.244050605e+01 2.071834072e+02 2.071834072e+02 1.14 1.027308050e+02 1.027308050e+02 1.916955633e+02 1.916955633e+02 5.887422186e+01 5.887422186e+01 1.963012802e+02 1.963012802e+02 1.16 9.700059274e+01 9.700059274e+01 1.812763779e+02 1.812763779e+02 5.547822622e+01 5.547822622e+01 1.859243719e+02 1.859243719e+02 1.18 9.154154363e+01 9.154154363e+01 1.713563683e+02 1.713563683e+02 5.224516138e+01 5.224516138e+01 1.760308473e+02 1.760308473e+02 1.20 8.634196926e+01 8.634196926e+01 1.619131883e+02 1.619131883e+02 4.916796478e+01 4.916796478e+01 1.665997683e+02 1.665997683e+02 1.22 8.139065199e+01 8.139065199e+01 1.529254503e+02 1.529254503e+02 4.623985799e+01 4.623985799e+01 1.576110578e+02 1.576110578e+02 1.24 7.667682712e+01 7.667682712e+01 1.443726855e+02 1.443726855e+02 4.345433601e+01 4.345433601e+01 1.490454661e+02 1.490454661e+02 1.26 7.219016562e+01 7.219016562e+01 1.362353057e+02 1.362353057e+02 4.080515695e+01 4.080515695e+01 1.408845382e+02 1.408845382e+02 1.28 6.792075749e+01 6.792075749e+01 1.284945663e+02 1.284945663e+02 3.828633211e+01 3.828633211e+01 1.331105821e+02 1.331105821e+02 1.30 6.385909577e+01 6.385909577e+01 1.211325314e+02 1.211325314e+02 3.589211636e+01 3.589211636e+01 1.257066391e+02 1.257066391e+02 1.32 5.999606107e+01 5.999606107e+01 1.141320394e+02 1.141320394e+02 3.361699890e+01 3.361699890e+01 1.186564544e+02 1.186564544e+02 1.34 5.632290668e+01 5.632290668e+01 1.074766713e+02 1.074766713e+02 3.145569430e+01 3.145569430e+01 1.119444493e+02 1.119444493e+02 1.36 5.283124424e+01 5.283124424e+01 1.011507189e+02 1.011507189e+02 2.940313394e+01 2.940313394e+01 1.055556941e+02 1.055556941e+02 1.38 4.951302993e+01 4.951302993e+01 9.513915543e+01 9.513915543e+01 2.745445762e+01 2.745445762e+01 9.947588241e+01 9.947588241e+01 1.40 4.636055108e+01 4.636055108e+01 8.942760686e+01 8.942760686e+01 2.560500566e+01 2.560500566e+01 9.369130626e+01 9.369130626e+01 1.42 4.336641342e+01 4.336641342e+01 8.400232428e+01 8.400232428e+01 2.385031108e+01 2.385031108e+01 8.818883213e+01 8.818883213e+01 1.44 4.052352866e+01 4.052352866e+01 7.885015774e+01 7.885015774e+01 2.218609222e+01 2.218609222e+01 8.295587794e+01 8.295587794e+01 1.46 3.782510262e+01 3.782510262e+01 7.395853101e+01 7.395853101e+01 2.060824553e+01 2.060824553e+01 7.798039095e+01 7.798039095e+01 1.48 3.526462370e+01 3.526462370e+01 6.931541735e+01 6.931541735e+01 1.911283868e+01 1.911283868e+01 7.325082651e+01 7.325082651e+01 1.50 3.283585187e+01 3.283585187e+01 6.490931635e+01 6.490931635e+01 1.769610385e+01 1.769610385e+01 6.875612752e+01 6.875612752e+01 1.52 3.053280803e+01 3.053280803e+01 6.072923168e+01 6.072923168e+01 1.635443138e+01 1.635443138e+01 6.448570488e+01 6.448570488e+01 1.54 2.834976375e+01 2.834976375e+01 5.676464976e+01 5.676464976e+01 1.508436351e+01 1.508436351e+01 6.042941852e+01 6.042941852e+01 1.56 2.628123137e+01 2.628123137e+01 5.300551932e+01 5.300551932e+01 1.388258845e+01 1.388258845e+01 5.657755923e+01 5.657755923e+01 1.58 2.432195457e+01 2.432195457e+01 4.944223182e+01 4.944223182e+01 1.274593464e+01 1.274593464e+01 5.292083124e+01 5.292083124e+01 1.60 2.246689914e+01 2.246689914e+01 4.606560262e+01 4.606560262e+01 1.167136520e+01 1.167136520e+01 4.945033539e+01 4.945033539e+01 1.62 2.071124421e+01 2.071124421e+01 4.286685301e+01 4.286685301e+01 1.065597262e+01 1.065597262e+01 4.615755301e+01 4.615755301e+01 1.64 1.905037381e+01 1.905037381e+01 3.983759293e+01 3.983759293e+01 9.696973621e+00 9.696973621e+00 4.303433044e+01 4.303433044e+01 1.66 1.747986863e+01 1.747986863e+01 3.696980439e+01 3.696980439e+01 8.791704193e+00 8.791704193e+00 4.007286411e+01 4.007286411e+01 1.68 1.599549822e+01 1.599549822e+01 3.425582566e+01 3.425582566e+01 7.937614868e+00 7.937614868e+00 3.726568621e+01 3.726568621e+01 1.70 1.459321343e+01 1.459321343e+01 3.168833601e+01 3.168833601e+01 7.132266129e+00 7.132266129e+00 3.460565098e+01 3.460565098e+01 1.72 1.326913911e+01 1.326913911e+01 2.926034115e+01 2.926034115e+01 6.373323990e+00 6.373323990e+00 3.208592146e+01 3.208592146e+01 1.74 1.201956715e+01 1.201956715e+01 2.696515928e+01 2.696515928e+01 5.658555765e+00 5.658555765e+00 2.969995681e+01 2.969995681e+01 1.76 1.084094972e+01 1.084094972e+01 2.479640769e+01 2.479640769e+01 4.985825979e+00 4.985825979e+00 2.744150012e+01 2.744150012e+01 1.78 9.729892782e+00 9.729892782e+00 2.274798992e+01 2.274798992e+01 4.353092430e+00 4.353092430e+00 2.530456669e+01 2.530456669e+01 1.80 8.683149909e+00 8.683149909e+00 2.081408345e+01 2.081408345e+01 3.758402423e+00 3.758402423e+00 2.328343276e+01 2.328343276e+01 1.82 7.697616245e+00 7.697616245e+00 1.898912796e+01 1.898912796e+01 3.199889115e+00 3.199889115e+00 2.137262476e+01 2.137262476e+01 1.84 6.770322763e+00 6.770322763e+00 1.726781401e+01 1.726781401e+01 2.675768021e+00 2.675768021e+00 1.956690887e+01 1.956690887e+01 1.86 5.898430728e+00 5.898430728e+00 1.564507220e+01 1.564507220e+01 2.184333654e+00 2.184333654e+00 1.786128111e+01 1.786128111e+01 1.88 5.079226353e+00 5.079226353e+00 1.411606286e+01 1.411606286e+01 1.723956271e+00 1.723956271e+00 1.625095772e+01 1.625095772e+01 1.90 4.310115688e+00 4.310115688e+00 1.267616604e+01 1.267616604e+01 1.293078772e+00 1.293078772e+00 1.473136602e+01 1.473136602e+01 1.92 3.588619693e+00 3.588619693e+00 1.132097208e+01 1.132097208e+01 8.902136994e-01 8.902136994e-01 1.329813557e+01 1.329813557e+01 1.94 2.912369491e+00 2.912369491e+00 1.004627242e+01 1.004627242e+01 5.139403576e-01 5.139403576e-01 1.194708969e+01 1.194708969e+01 1.96 2.279101835e+00 2.279101835e+00 8.848050892e+00 8.848050892e+00 1.629020495e-01 1.629020495e-01 1.067423737e+01 1.067423737e+01 1.98 1.686654721e+00 1.686654721e+00 7.722475362e+00 7.722475362e+00 -1.641965886e-01 -1.641965886e-01 9.475765407e+00 9.475765407e+00 2.00 1.132963185e+00 1.132963185e+00 6.665889696e+00 6.665889696e+00 -4.685921459e-01 -4.685921459e-01 8.348030984e+00 8.348030984e+00 2.02 6.160552695e-01 6.160552695e-01 5.674806098e+00 5.674806098e+00 -7.514648886e-01 -7.514648886e-01 7.287554442e+00 7.287554442e+00 2.04 1.340481370e-01 1.340481370e-01 4.745897743e+00 4.745897743e+00 -1.013941129e+00 -1.013941129e+00 6.291012392e+00 6.291012392e+00 2.06 -3.148556605e-01 -3.148556605e-01 3.875991738e+00 3.875991738e+00 -1.257095493e+00 -1.257095493e+00 5.355231095e+00 5.355231095e+00 2.08 -7.323717568e-01 -7.323717568e-01 3.062062379e+00 3.062062379e+00 -1.481953097e+00 -1.481953097e+00 4.477180123e+00 4.477180123e+00 2.10 -1.120137423e+00 -1.120137423e+00 2.301224682e+00 2.301224682e+00 -1.689491647e+00 -1.689491647e+00 3.653966247e+00 3.653966247e+00 2.12 -1.479714864e+00 -1.479714864e+00 1.590728202e+00 1.590728202e+00 -1.880643452e+00 -1.880643452e+00 2.882827606e+00 2.882827606e+00 2.14 -1.812594397e+00 -1.812594397e+00 9.279511075e-01 9.279511075e-01 -2.056297347e+00 -2.056297347e+00 2.161128096e+00 2.161128096e+00 2.16 -2.120197503e+00 -2.120197503e+00 3.103945003e-01 3.103945003e-01 -2.217300562e+00 -2.217300562e+00 1.486351982e+00 1.486351982e+00 2.18 -2.403879744e+00 -2.403879744e+00 -2.643230074e-01 -2.643230074e-01 -2.364460492e+00 -2.364460492e+00 8.560987523e-01 8.560987523e-01 2.20 -2.664933585e+00 -2.664933585e+00 -7.984705009e-01 -7.984705009e-01 -2.498546415e+00 -2.498546415e+00 2.680781581e-01 2.680781581e-01 2.22 -2.904591084e+00 -2.904591084e+00 -1.294209746e+00 -1.294209746e+00 -2.620291133e+00 -2.620291133e+00 -2.798945314e-01 -2.798945314e-01 2.24 -3.124026485e+00 -3.124026485e+00 -1.753599945e+00 -1.753599945e+00 -2.730392545e+00 -2.730392545e+00 -7.899030721e-01 -7.899030721e-01 2.26 -3.324358702e+00 -3.324358702e+00 -2.178602315e+00 -2.178602315e+00 -2.829515161e+00 -2.829515161e+00 -1.263934619e+00 -1.263934619e+00 2.28 -3.506653708e+00 -3.506653708e+00 -2.571084448e+00 -2.571084448e+00 -2.918291561e+00 -2.918291561e+00 -1.703883908e+00 -1.703883908e+00 2.30 -3.671926820e+00 -3.671926820e+00 -2.932824494e+00 -2.932824494e+00 -2.997323775e+00 -2.997323775e+00 -2.111557262e+00 -2.111557262e+00 2.32 -3.821144900e+00 -3.821144900e+00 -3.265515169e+00 -3.265515169e+00 -3.067184633e+00 -3.067184633e+00 -2.488676450e+00 -2.488676450e+00 2.34 -3.955228458e+00 -3.955228458e+00 -3.570767580e+00 -3.570767580e+00 -3.128419038e+00 -3.128419038e+00 -2.836882360e+00 -2.836882360e+00 2.36 -4.075053678e+00 -4.075053678e+00 -3.850114896e+00 -3.850114896e+00 -3.181545199e+00 -3.181545199e+00 -3.157738541e+00 -3.157738541e+00 2.38 -4.181454355e+00 -4.181454355e+00 -4.105015855e+00 -4.105015855e+00 -3.227055814e+00 -3.227055814e+00 -3.452734592e+00 -3.452734592e+00 2.40 -4.275223756e+00 -4.275223756e+00 -4.336858124e+00 -4.336858124e+00 -3.265419195e+00 -3.265419195e+00 -3.723289402e+00 -3.723289402e+00 2.42 -4.357116404e+00 -4.357116404e+00 -4.546961508e+00 -4.546961508e+00 -3.297080357e+00 -3.297080357e+00 -3.970754265e+00 -3.970754265e+00 2.44 -4.427849791e+00 -4.427849791e+00 -4.736581030e+00 -4.736581030e+00 -3.322462057e+00 -3.322462057e+00 -4.196415862e+00 -4.196415862e+00 2.46 -4.488106013e+00 -4.488106013e+00 -4.906909867e+00 -4.906909867e+00 -3.341965792e+00 -3.341965792e+00 -4.401499113e+00 -4.401499113e+00 2.48 -4.538533348e+00 -4.538533348e+00 -5.059082167e+00 -5.059082167e+00 -3.355972751e+00 -3.355972751e+00 -4.587169919e+00 -4.587169919e+00 2.50 -4.579747762e+00 -4.579747762e+00 -5.194175742e+00 -5.194175742e+00 -3.364844736e+00 -3.364844736e+00 -4.754537779e+00 -4.754537779e+00 2.52 -4.612334351e+00 -4.612334351e+00 -5.313214638e+00 -5.313214638e+00 -3.368925036e+00 -3.368925036e+00 -4.904658301e+00 -4.904658301e+00 2.54 -4.636848731e+00 -4.636848731e+00 -5.417171606e+00 -5.417171606e+00 -3.368539270e+00 -3.368539270e+00 -5.038535614e+00 -5.038535614e+00 2.56 -4.653818363e+00 -4.653818363e+00 -5.506970449e+00 -5.506970449e+00 -3.363996191e+00 -3.363996191e+00 -5.157124663e+00 -5.157124663e+00 2.58 -4.663743821e+00 -4.663743821e+00 -5.583488282e+00 -5.583488282e+00 -3.355588457e+00 -3.355588457e+00 -5.261333419e+00 -5.261333419e+00 2.60 -4.667100021e+00 -4.667100021e+00 -5.647557686e+00 -5.647557686e+00 -3.343593377e+00 -3.343593377e+00 -5.352024997e+00 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