# 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 = CrFe # 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 -5.931154204e+02 -5.931154204e+02 nan nan 0.82 nan nan nan nan -5.482267651e+02 -5.482267651e+02 nan nan 0.84 nan nan nan nan -5.071056847e+02 -5.071056847e+02 nan nan 0.86 nan nan nan nan -4.689695990e+02 -4.689695990e+02 nan nan 0.88 nan nan nan nan -4.333551637e+02 -4.333551637e+02 nan nan 0.90 -6.479520705e+02 -6.479520705e+02 nan nan -3.994377295e+02 -3.994377295e+02 nan nan 0.92 -6.052761578e+02 -6.052761578e+02 nan nan -3.673979060e+02 -3.673979060e+02 nan nan 0.94 -5.659550776e+02 -5.659550776e+02 nan nan -3.384776061e+02 -3.384776061e+02 nan nan 0.96 -5.295004177e+02 -5.295004177e+02 nan nan -3.125108906e+02 -3.125108906e+02 nan nan 0.98 -4.950828504e+02 -4.950828504e+02 nan nan -2.885289085e+02 -2.885289085e+02 nan nan 1.00 -4.625519908e+02 -4.625519908e+02 nan nan -2.660065660e+02 -2.660065660e+02 nan nan 1.02 -4.324021676e+02 -4.324021676e+02 -5.722472055e+02 -5.722472055e+02 -2.448154503e+02 -2.448154503e+02 -6.043281970e+02 -6.043281970e+02 1.04 -4.044149383e+02 -4.044149383e+02 -5.380970877e+02 -5.380970877e+02 -2.250342568e+02 -2.250342568e+02 -5.684114956e+02 -5.684114956e+02 1.06 -3.785198634e+02 -3.785198634e+02 -5.069090942e+02 -5.069090942e+02 -2.067609811e+02 -2.067609811e+02 -5.352930552e+02 -5.352930552e+02 1.08 -3.552797706e+02 -3.552797706e+02 -4.781390958e+02 -4.781390958e+02 -1.900614326e+02 -1.900614326e+02 -5.046930041e+02 -5.046930041e+02 1.10 -3.345890531e+02 -3.345890531e+02 -4.513608821e+02 -4.513608821e+02 -1.749649532e+02 -1.749649532e+02 -4.763315438e+02 -4.763315438e+02 1.12 -3.155696914e+02 -3.155696914e+02 -4.264845545e+02 -4.264845545e+02 -1.615325891e+02 -1.615325891e+02 -4.497451993e+02 -4.497451993e+02 1.14 -2.974474851e+02 -2.974474851e+02 -4.033937015e+02 -4.033937015e+02 -1.495638751e+02 -1.495638751e+02 -4.244923388e+02 -4.244923388e+02 1.16 -2.798413568e+02 -2.798413568e+02 -3.818343395e+02 -3.818343395e+02 -1.385041476e+02 -1.385041476e+02 -4.004861552e+02 -4.004861552e+02 1.18 -2.627789729e+02 -2.627789729e+02 -3.613272435e+02 -3.613272435e+02 -1.279238305e+02 -1.279238305e+02 -3.779847634e+02 -3.779847634e+02 1.20 -2.463906077e+02 -2.463906077e+02 -3.413557298e+02 -3.413557298e+02 -1.176441083e+02 -1.176441083e+02 -3.571580258e+02 -3.571580258e+02 1.22 -2.306415238e+02 -2.306415238e+02 -3.219108421e+02 -3.219108421e+02 -1.076905332e+02 -1.076905332e+02 -3.378592227e+02 -3.378592227e+02 1.24 -2.154210548e+02 -2.154210548e+02 -3.034868247e+02 -3.034868247e+02 -9.834403241e+01 -9.834403241e+01 -3.197760611e+02 -3.197760611e+02 1.26 -2.007002902e+02 -2.007002902e+02 -2.864619766e+02 -2.864619766e+02 -8.996587322e+01 -8.996587322e+01 -3.027058958e+02 -3.027058958e+02 1.28 -1.865826440e+02 -1.865826440e+02 -2.708395418e+02 -2.708395418e+02 -8.266860049e+01 -8.266860049e+01 -2.866686625e+02 -2.866686625e+02 1.30 -1.733148902e+02 -1.733148902e+02 -2.564027188e+02 -2.564027188e+02 -7.620569092e+01 -7.620569092e+01 -2.716770246e+02 -2.716770246e+02 1.32 -1.610198619e+02 -1.610198619e+02 -2.430061237e+02 -2.430061237e+02 -7.027788428e+01 -7.027788428e+01 -2.575939682e+02 -2.575939682e+02 1.34 -1.495800681e+02 -1.495800681e+02 -2.305010296e+02 -2.305010296e+02 -6.473592616e+01 -6.473592616e+01 -2.442552635e+02 -2.442552635e+02 1.36 -1.387743979e+02 -1.387743979e+02 -2.185785997e+02 -2.185785997e+02 -5.950284420e+01 -5.950284420e+01 -2.315805530e+02 -2.315805530e+02 1.38 -1.283922981e+02 -1.283922981e+02 -2.069035016e+02 -2.069035016e+02 -5.447302963e+01 -5.447302963e+01 -2.195146591e+02 -2.195146591e+02 1.40 -1.183111314e+02 -1.183111314e+02 -1.953362439e+02 -1.953362439e+02 -4.953147316e+01 -4.953147316e+01 -2.078702358e+02 -2.078702358e+02 1.42 -1.085777654e+02 -1.085777654e+02 -1.839338659e+02 -1.839338659e+02 -4.460094626e+01 -4.460094626e+01 -1.964175631e+02 -1.964175631e+02 1.44 -9.939973794e+01 -9.939973794e+01 -1.727885979e+02 -1.727885979e+02 -3.966066670e+01 -3.966066670e+01 -1.850996882e+02 -1.850996882e+02 1.46 -9.098475991e+01 -9.098475991e+01 -1.618997662e+02 -1.618997662e+02 -3.475124859e+01 -3.475124859e+01 -1.740185988e+02 -1.740185988e+02 1.48 -8.342373800e+01 -8.342373800e+01 -1.511825961e+02 -1.511825961e+02 -2.994433570e+01 -2.994433570e+01 -1.632739322e+02 -1.632739322e+02 1.50 -7.659755659e+01 -7.659755659e+01 -1.405812385e+02 -1.405812385e+02 -2.530794763e+01 -2.530794763e+01 -1.528850145e+02 -1.528850145e+02 1.52 -7.029757116e+01 -7.029757116e+01 -1.300861013e+02 -1.300861013e+02 -2.113471179e+01 -2.113471179e+01 -1.428587575e+02 -1.428587575e+02 1.54 -6.436146262e+01 -6.436146262e+01 -1.197413813e+02 -1.197413813e+02 -1.742213762e+01 -1.742213762e+01 -1.332176966e+02 -1.332176966e+02 1.56 -5.869177057e+01 -5.869177057e+01 -1.096883350e+02 -1.096883350e+02 -1.400472886e+01 -1.400472886e+01 -1.239499768e+02 -1.239499768e+02 1.58 -5.322342443e+01 -5.322342443e+01 -1.001543232e+02 -1.001543232e+02 -1.086320274e+01 -1.086320274e+01 -1.149993066e+02 -1.149993066e+02 1.60 -4.791968010e+01 -4.791968010e+01 -9.132327941e+01 -9.132327941e+01 -8.099469260e+00 -8.099469260e+00 -1.063267204e+02 -1.063267204e+02 1.62 -4.276438410e+01 -4.276438410e+01 -8.321021836e+01 -8.321021836e+01 -5.992574973e+00 -5.992574973e+00 -9.793322629e+01 -9.793322629e+01 1.64 -3.775359425e+01 -3.775359425e+01 -7.571044261e+01 -7.571044261e+01 -4.423758388e+00 -4.423758388e+00 -8.983006696e+01 -8.983006696e+01 1.66 -3.289159813e+01 -3.289159813e+01 -6.872611457e+01 -6.872611457e+01 -3.244373400e+00 -3.244373400e+00 -8.201660281e+01 -8.201660281e+01 1.68 -2.818998035e+01 -2.818998035e+01 -6.220103747e+01 -6.220103747e+01 -2.351329342e+00 -2.351329342e+00 -7.448379695e+01 -7.448379695e+01 1.70 -2.368459039e+01 -2.368459039e+01 -5.607437575e+01 -5.607437575e+01 -1.677942549e+00 -1.677942549e+00 -6.722951349e+01 -6.722951349e+01 1.72 -1.969061681e+01 -1.969061681e+01 -5.027113955e+01 -5.027113955e+01 -1.178627785e+00 -1.178627785e+00 -6.027314676e+01 -6.027314676e+01 1.74 -1.620742090e+01 -1.620742090e+01 -4.471555650e+01 -4.471555650e+01 -8.227165394e-01 -8.227165394e-01 -5.365313035e+01 -5.365313035e+01 1.76 -1.310609713e+01 -1.310609713e+01 -3.937459701e+01 -3.937459701e+01 -5.891941870e-01 -5.891941870e-01 -4.742527641e+01 -4.742527641e+01 1.78 -1.031518739e+01 -1.031518739e+01 -3.425768373e+01 -3.425768373e+01 -4.433033130e-01 -4.433033130e-01 -4.162911455e+01 -4.162911455e+01 1.80 -7.852637379e+00 -7.852637379e+00 -2.939347149e+01 -2.939347149e+01 -3.440314650e-01 -3.440314650e-01 -3.626391198e+01 -3.626391198e+01 1.82 -5.980284848e+00 -5.980284848e+00 -2.480716774e+01 -2.480716774e+01 -3.075800021e-01 -3.075800021e-01 -3.129101885e+01 -3.129101885e+01 1.84 -4.634909416e+00 -4.634909416e+00 -2.049914858e+01 -2.049914858e+01 -3.320404623e-01 -3.320404623e-01 -2.666899019e+01 -2.666899019e+01 1.86 -3.675714052e+00 -3.675714052e+00 -1.644427402e+01 -1.644427402e+01 -3.821574303e-01 -3.821574303e-01 -2.237241338e+01 -2.237241338e+01 1.88 -2.991659033e+00 -2.991659033e+00 -1.288885906e+01 -1.288885906e+01 -4.442593365e-01 -4.442593365e-01 -1.838689727e+01 -1.838689727e+01 1.90 -2.508533400e+00 -2.508533400e+00 -9.974031002e+00 -9.974031002e+00 -5.134358133e-01 -5.134358133e-01 -1.489893522e+01 -1.489893522e+01 1.92 -2.178319080e+00 -2.178319080e+00 -7.634689187e+00 -7.634689187e+00 -5.909620926e-01 -5.909620926e-01 -1.186816776e+01 -1.186816776e+01 1.94 -1.967116066e+00 -1.967116066e+00 -5.913373363e+00 -5.913373363e+00 -6.792972827e-01 -6.792972827e-01 -9.188311603e+00 -9.188311603e+00 1.96 -1.847998212e+00 -1.847998212e+00 -4.684219812e+00 -4.684219812e+00 -7.778016246e-01 -7.778016246e-01 -6.841453667e+00 -6.841453667e+00 1.98 -1.798832655e+00 -1.798832655e+00 -3.819627912e+00 -3.819627912e+00 -8.850085131e-01 -8.850085131e-01 -5.068249728e+00 -5.068249728e+00 2.00 -1.802050637e+00 -1.802050637e+00 -3.225182224e+00 -3.225182224e+00 -9.996736595e-01 -9.996736595e-01 -3.837632320e+00 -3.837632320e+00 2.02 -1.845917434e+00 -1.845917434e+00 -2.836898273e+00 -2.836898273e+00 -1.120948601e+00 -1.120948601e+00 -3.045125593e+00 -3.045125593e+00 2.04 -1.923319233e+00 -1.923319233e+00 -2.612230244e+00 -2.612230244e+00 -1.247860009e+00 -1.247860009e+00 -2.588096375e+00 -2.588096375e+00 2.06 -2.028508870e+00 -2.028508870e+00 -2.519457446e+00 -2.519457446e+00 -1.378930556e+00 -1.378930556e+00 -2.374810894e+00 -2.374810894e+00 2.08 -2.152594791e+00 -2.152594791e+00 -2.529557603e+00 -2.529557603e+00 -1.512460114e+00 -1.512460114e+00 -2.329785770e+00 -2.329785770e+00 2.10 -2.284708800e+00 -2.284708800e+00 -2.614981611e+00 -2.614981611e+00 -1.646843878e+00 -1.646843878e+00 -2.394631868e+00 -2.394631868e+00 2.12 -2.425729446e+00 -2.425729446e+00 -2.749898789e+00 -2.749898789e+00 -1.780506572e+00 -1.780506572e+00 -2.526224291e+00 -2.526224291e+00 2.14 -2.578923613e+00 -2.578923613e+00 -2.912139134e+00 -2.912139134e+00 -1.912069111e+00 -1.912069111e+00 -2.694182879e+00 -2.694182879e+00 2.16 -2.738121218e+00 -2.738121218e+00 -3.085440593e+00 -3.085440593e+00 -2.039423418e+00 -2.039423418e+00 -2.877987534e+00 -2.877987534e+00 2.18 -2.889741853e+00 -2.889741853e+00 -3.257191542e+00 -3.257191542e+00 -2.157727613e+00 -2.157727613e+00 -3.062375047e+00 -3.062375047e+00 2.20 -3.027396840e+00 -3.027396840e+00 -3.418489335e+00 -3.418489335e+00 -2.261600653e+00 -2.261600653e+00 -3.234812055e+00 -3.234812055e+00 2.22 -3.147006717e+00 -3.147006717e+00 -3.564469124e+00 -3.564469124e+00 -2.346275938e+00 -2.346275938e+00 -3.385979360e+00 -3.385979360e+00 2.24 -3.246560231e+00 -3.246560231e+00 -3.694994160e+00 -3.694994160e+00 -2.408881684e+00 -2.408881684e+00 -3.513609056e+00 -3.513609056e+00 2.26 -3.325746232e+00 -3.325746232e+00 -3.810547869e+00 -3.810547869e+00 -2.447532076e+00 -2.447532076e+00 -3.623099272e+00 -3.623099272e+00 2.28 -3.387059380e+00 -3.387059380e+00 -3.911208999e+00 -3.911208999e+00 -2.461402952e+00 -2.461402952e+00 -3.722147177e+00 -3.722147177e+00 2.30 -3.432592197e+00 -3.432592197e+00 -3.997315012e+00 -3.997315012e+00 -2.451310607e+00 -2.451310607e+00 -3.817264511e+00 -3.817264511e+00 2.32 -3.463959872e+00 -3.463959872e+00 -4.069448176e+00 -4.069448176e+00 -2.420284621e+00 -2.420284621e+00 -3.908948405e+00 -3.908948405e+00 2.34 -3.482437593e+00 -3.482437593e+00 -4.127703586e+00 -4.127703586e+00 -2.373791745e+00 -2.373791745e+00 -3.993555914e+00 -3.993555914e+00 2.36 -3.488937231e+00 -3.488937231e+00 -4.172125287e+00 -4.172125287e+00 -2.319027110e+00 -2.319027110e+00 -4.067971158e+00 -4.067971158e+00 2.38 -3.484179084e+00 -3.484179084e+00 -4.203515744e+00 -4.203515744e+00 -2.263037902e+00 -2.263037902e+00 -4.130437729e+00 -4.130437729e+00 2.40 -3.469031073e+00 -3.469031073e+00 -4.223275205e+00 -4.223275205e+00 -2.210544956e+00 -2.210544956e+00 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