# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--LAMMPS--ipr1 # composition = CoFe # 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 2024-03-01 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 nan nan nan nan 0.80 nan nan nan nan -6.379892692e+02 -6.379892692e+02 nan nan 0.82 nan nan nan nan -5.900769765e+02 -5.900769765e+02 nan nan 0.84 nan nan nan nan -5.457777222e+02 -5.457777222e+02 nan nan 0.86 nan nan nan nan -5.045915016e+02 -5.045915016e+02 nan nan 0.88 nan nan nan nan -4.662521238e+02 -4.662521238e+02 nan nan 0.90 -7.007218971e+02 -7.007218971e+02 nan nan -4.303795311e+02 -4.303795311e+02 nan nan 0.92 -6.548763702e+02 -6.548763702e+02 nan nan -3.969770538e+02 -3.969770538e+02 nan nan 0.94 -6.117851838e+02 -6.117851838e+02 nan nan -3.666745949e+02 -3.666745949e+02 nan nan 0.96 -5.711782531e+02 -5.711782531e+02 nan nan -3.391777983e+02 -3.391777983e+02 nan nan 0.98 -5.329105317e+02 -5.329105317e+02 nan nan -3.137244155e+02 -3.137244155e+02 nan nan 1.00 -4.969438028e+02 -4.969438028e+02 nan nan -2.897959604e+02 -2.897959604e+02 nan nan 1.02 -4.637502754e+02 -4.637502754e+02 -6.168675610e+02 -6.168675610e+02 -2.671828627e+02 -2.671828627e+02 -6.517031985e+02 -6.517031985e+02 1.04 -4.333140056e+02 -4.333140056e+02 -5.812154845e+02 -5.812154845e+02 -2.458807471e+02 -2.458807471e+02 -6.138654194e+02 -6.138654194e+02 1.06 -4.055662186e+02 -4.055662186e+02 -5.485476159e+02 -5.485476159e+02 -2.260162899e+02 -2.260162899e+02 -5.787433426e+02 -5.787433426e+02 1.08 -3.807296408e+02 -3.807296408e+02 -5.182940064e+02 -5.182940064e+02 -2.077118306e+02 -2.077118306e+02 -5.459111276e+02 -5.459111276e+02 1.10 -3.584856406e+02 -3.584856406e+02 -4.897607834e+02 -4.897607834e+02 -1.909503668e+02 -1.909503668e+02 -5.150682969e+02 -5.150682969e+02 1.12 -3.381542375e+02 -3.381542375e+02 -4.625926276e+02 -4.625926276e+02 -1.756983331e+02 -1.756983331e+02 -4.859163330e+02 -4.859163330e+02 1.14 -3.191576589e+02 -3.191576589e+02 -4.367026457e+02 -4.367026457e+02 -1.618378320e+02 -1.618378320e+02 -4.582129502e+02 -4.582129502e+02 1.16 -3.010363726e+02 -3.010363726e+02 -4.120331464e+02 -4.120331464e+02 -1.490172629e+02 -1.490172629e+02 -4.320391699e+02 -4.320391699e+02 1.18 -2.836462791e+02 -2.836462791e+02 -3.884326292e+02 -3.884326292e+02 -1.369778389e+02 -1.369778389e+02 -4.076874117e+02 -4.076874117e+02 1.20 -2.669704309e+02 -2.669704309e+02 -3.657439483e+02 -3.657439483e+02 -1.256268504e+02 -1.256268504e+02 -3.852379308e+02 -3.852379308e+02 1.22 -2.509018598e+02 -2.509018598e+02 -3.440786635e+02 -3.440786635e+02 -1.149716857e+02 -1.149716857e+02 -3.644705809e+02 -3.644705809e+02 1.24 -2.353190416e+02 -2.353190416e+02 -3.238593851e+02 -3.238593851e+02 -1.051555161e+02 -1.051555161e+02 -3.450689775e+02 -3.450689775e+02 1.26 -2.201482244e+02 -2.201482244e+02 -3.054409432e+02 -3.054409432e+02 -9.640332933e+01 -9.640332933e+01 -3.268092391e+02 -3.268092391e+02 1.28 -2.054274407e+02 -2.054274407e+02 -2.888813236e+02 -2.888813236e+02 -8.880674923e+01 -8.880674923e+01 -3.096109203e+02 -3.096109203e+02 1.30 -1.913612999e+02 -1.913612999e+02 -2.738901713e+02 -2.738901713e+02 -8.213970504e+01 -8.213970504e+01 -2.934050686e+02 -2.934050686e+02 1.32 -1.780546702e+02 -1.780546702e+02 -2.601558435e+02 -2.601558435e+02 -7.610470812e+01 -7.610470812e+01 -2.780629731e+02 -2.780629731e+02 1.34 -1.654134365e+02 -1.654134365e+02 -2.473754576e+02 -2.473754576e+02 -7.049021654e+01 -7.049021654e+01 -2.634580816e+02 -2.634580816e+02 1.36 -1.533078696e+02 -1.533078696e+02 -2.352484080e+02 -2.352484080e+02 -6.517959344e+01 -6.517959344e+01 -2.495347498e+02 -2.495347498e+02 1.38 -1.416453837e+02 -1.416453837e+02 -2.235144926e+02 -2.235144926e+02 -6.008715188e+01 -6.008715188e+01 -2.362970297e+02 -2.362970297e+02 1.40 -1.304238532e+02 -1.304238532e+02 -2.120103894e+02 -2.120103894e+02 -5.512612549e+01 -5.512612549e+01 -2.236743899e+02 -2.236743899e+02 1.42 -1.197346646e+02 -1.197346646e+02 -2.006681852e+02 -2.006681852e+02 -5.021391048e+01 -5.021391048e+01 -2.115225769e+02 -2.115225769e+02 1.44 -1.097508245e+02 -1.097508245e+02 -1.894907455e+02 -1.894907455e+02 -4.531291781e+01 -4.531291781e+01 -1.997759800e+02 -1.997759800e+02 1.46 -1.006043182e+02 -1.006043182e+02 -1.784288765e+02 -1.784288765e+02 -4.041697867e+01 -4.041697867e+01 -1.884604555e+02 -1.884604555e+02 1.48 -9.231374521e+01 -9.231374521e+01 -1.673928587e+02 -1.673928587e+02 -3.554406806e+01 -3.554406806e+01 -1.776092756e+02 -1.776092756e+02 1.50 -8.474724273e+01 -8.474724273e+01 -1.563904663e+02 -1.563904663e+02 -3.074948007e+01 -3.074948007e+01 -1.672006881e+02 -1.672006881e+02 1.52 -7.771440585e+01 -7.771440585e+01 -1.454860410e+02 -1.454860410e+02 -2.605523499e+01 -2.605523499e+01 -1.572054258e+02 -1.572054258e+02 1.54 -7.107553656e+01 -7.107553656e+01 -1.347696521e+02 -1.347696521e+02 -2.161868097e+01 -2.161868097e+01 -1.476016640e+02 -1.476016640e+02 1.56 -6.475038785e+01 -6.475038785e+01 -1.243515612e+02 -1.243515612e+02 -1.757996411e+01 -1.757996411e+01 -1.383291992e+02 -1.383291992e+02 1.58 -5.869196553e+01 -5.869196553e+01 -1.143836432e+02 -1.143836432e+02 -1.389864725e+01 -1.389864725e+01 -1.292984137e+02 -1.292984137e+02 1.60 -5.287269970e+01 -5.287269970e+01 -1.049885966e+02 -1.049885966e+02 -1.061138578e+01 -1.061138578e+01 -1.204458954e+02 -1.204458954e+02 1.62 -4.725955210e+01 -4.725955210e+01 -9.618050284e+01 -9.618050284e+01 -7.925691657e+00 -7.925691657e+00 -1.117568974e+02 -1.117568974e+02 1.64 -4.184052906e+01 -4.184052906e+01 -8.791203906e+01 -8.791203906e+01 -5.848975988e+00 -5.848975988e+00 -1.032237601e+02 -1.032237601e+02 1.66 -3.663474989e+01 -3.663474989e+01 -8.014643665e+01 -8.014643665e+01 -4.226296238e+00 -4.226296238e+00 -9.484294455e+01 -9.484294455e+01 1.68 -3.166246461e+01 -3.166246461e+01 -7.284937969e+01 -7.284937969e+01 -2.942052583e+00 -2.942052583e+00 -8.663339824e+01 -8.663339824e+01 1.70 -2.694880096e+01 -2.694880096e+01 -6.594687997e+01 -6.594687997e+01 -1.929201002e+00 -1.929201002e+00 -7.863162822e+01 -7.863162822e+01 1.72 -2.258900244e+01 -2.258900244e+01 -5.936080746e+01 -5.936080746e+01 -1.152562846e+00 -1.152562846e+00 -7.087815610e+01 -7.087815610e+01 1.74 -1.880262601e+01 -1.880262601e+01 -5.303614498e+01 -5.303614498e+01 -5.832439636e-01 -5.832439636e-01 -6.341964461e+01 -6.341964461e+01 1.76 -1.547036713e+01 -1.547036713e+01 -4.695437314e+01 -4.695437314e+01 -1.965401221e-01 -1.965401221e-01 -5.631853167e+01 -5.631853167e+01 1.78 -1.249817375e+01 -1.249817375e+01 -4.110968560e+01 -4.110968560e+01 4.208084541e-02 4.208084541e-02 -4.963035286e+01 -4.963035286e+01 1.80 -9.861320208e+00 -9.861320208e+00 -3.551007978e+01 -3.551007978e+01 1.844967746e-01 1.844967746e-01 -4.338290300e+01 -4.338290300e+01 1.82 -7.760347514e+00 -7.760347514e+00 -3.016887428e+01 -3.016887428e+01 2.303568826e-01 2.303568826e-01 -3.755933891e+01 -3.755933891e+01 1.84 -6.185942051e+00 -6.185942051e+00 -2.509763125e+01 -2.509763125e+01 1.701522005e-01 1.701522005e-01 -3.213284538e+01 -3.213284538e+01 1.86 -4.998852226e+00 -4.998852226e+00 -2.029485576e+01 -2.029485576e+01 6.975792009e-02 6.975792009e-02 -2.708902348e+01 -2.708902348e+01 1.88 -4.091536482e+00 -4.091536482e+00 -1.576692965e+01 -1.576692965e+01 -3.465883985e-02 -3.465883985e-02 -2.240756954e+01 -2.240756954e+01 1.90 -3.391350144e+00 -3.391350144e+00 -1.185022572e+01 -1.185022572e+01 -1.333938568e-01 -1.333938568e-01 -1.809823871e+01 -1.809823871e+01 1.92 -2.851284465e+00 -2.851284465e+00 -8.684804494e+00 -8.684804494e+00 -2.306650787e-01 -2.306650787e-01 -1.439360837e+01 -1.439360837e+01 1.94 -2.441238896e+00 -2.441238896e+00 -6.372560104e+00 -6.372560104e+00 -3.330648072e-01 -3.330648072e-01 -1.120568464e+01 -1.120568464e+01 1.96 -2.141121571e+00 -2.141121571e+00 -4.745017788e+00 -4.745017788e+00 -4.427631235e-01 -4.427631235e-01 -8.437349405e+00 -8.437349405e+00 1.98 -1.935958574e+00 -1.935958574e+00 -3.633331019e+00 -3.633331019e+00 -5.598204310e-01 -5.598204310e-01 -6.203834792e+00 -6.203834792e+00 2.00 -1.813770335e+00 -1.813770335e+00 -2.905257823e+00 -2.905257823e+00 -6.835653100e-01 -6.835653100e-01 -4.613471833e+00 -4.613471833e+00 2.02 -1.764316884e+00 -1.764316884e+00 -2.462277246e+00 -2.462277246e+00 -8.134180964e-01 -8.134180964e-01 -3.537533055e+00 -3.537533055e+00 2.04 -1.775064850e+00 -1.775064850e+00 -2.231992946e+00 -2.231992946e+00 -9.484305463e-01 -9.484305463e-01 -2.859814581e+00 -2.859814581e+00 2.06 -1.832098138e+00 -1.832098138e+00 -2.158705796e+00 -2.158705796e+00 -1.086890532e+00 -1.086890532e+00 -2.481345109e+00 -2.481345109e+00 2.08 -1.928167934e+00 -1.928167934e+00 -2.197653499e+00 -2.197653499e+00 -1.226742188e+00 -1.226742188e+00 -2.320622505e+00 -2.320622505e+00 2.10 -2.060272161e+00 -2.060272161e+00 -2.312492298e+00 -2.312492298e+00 -1.366373205e+00 -1.366373205e+00 -2.311980248e+00 -2.311980248e+00 2.12 -2.229419436e+00 -2.229419436e+00 -2.474409121e+00 -2.474409121e+00 -1.504611789e+00 -1.504611789e+00 -2.403638684e+00 -2.403638684e+00 2.14 -2.435598041e+00 -2.435598041e+00 -2.661388466e+00 -2.661388466e+00 -1.640686362e+00 -1.640686362e+00 -2.556315715e+00 -2.556315715e+00 2.16 -2.661744115e+00 -2.661744115e+00 -2.857121875e+00 -2.857121875e+00 -1.774091524e+00 -1.774091524e+00 -2.742036999e+00 -2.742036999e+00 2.18 -2.876233633e+00 -2.876233633e+00 -3.049916334e+00 -3.049916334e+00 -1.904132051e+00 -1.904132051e+00 -2.939665425e+00 -2.939665425e+00 2.20 -3.063404527e+00 -3.063404527e+00 -3.231972011e+00 -3.231972011e+00 -2.027825477e+00 -2.027825477e+00 -3.132270921e+00 -3.132270921e+00 2.22 -3.220216464e+00 -3.220216464e+00 -3.399898726e+00 -3.399898726e+00 -2.139929887e+00 -2.139929887e+00 -3.307746707e+00 -3.307746707e+00 2.24 -3.345682113e+00 -3.345682113e+00 -3.553557896e+00 -3.553557896e+00 -2.236175528e+00 -2.236175528e+00 -3.462210272e+00 -3.462210272e+00 2.26 -3.441311209e+00 -3.441311209e+00 -3.693144778e+00 -3.693144778e+00 -2.312844997e+00 -2.312844997e+00 -3.596693449e+00 -3.596693449e+00 2.28 -3.511255162e+00 -3.511255162e+00 -3.818338368e+00 -3.818338368e+00 -2.367037160e+00 -2.367037160e+00 -3.718156942e+00 -3.718156942e+00 2.30 -3.558395854e+00 -3.558395854e+00 -3.928406009e+00 -3.928406009e+00 -2.397040636e+00 -2.397040636e+00 -3.832569130e+00 -3.832569130e+00 2.32 -3.585113154e+00 -3.585113154e+00 -4.023030646e+00 -4.023030646e+00 -2.402679497e+00 -2.402679497e+00 -3.942192802e+00 -3.942192802e+00 2.34 -3.593636899e+00 -3.593636899e+00 -4.102150530e+00 -4.102150530e+00 -2.385866614e+00 -2.385866614e+00 -4.043730979e+00 -4.043730979e+00 2.36 -3.586190999e+00 -3.586190999e+00 -4.166150516e+00 -4.166150516e+00 -2.350672454e+00 -2.350672454e+00 -4.133541615e+00 -4.133541615e+00 2.38 -3.565091452e+00 -3.565091452e+00 -4.215924385e+00 -4.215924385e+00 -2.302185938e+00 -2.302185938e+00 -4.209561308e+00 -4.209561308e+00 2.40 -3.532931574e+00 -3.532931574e+00 -4.252813050e+00 -4.252813050e+00 -2.245036599e+00 -2.245036599e+00 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