# 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 = 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 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 -5.931157395e+02 -5.931157395e+02 nan nan 0.82 nan nan nan nan -5.482270614e+02 -5.482270614e+02 nan nan 0.84 nan nan nan nan -5.071059476e+02 -5.071059476e+02 nan nan 0.86 nan nan nan nan -4.689698415e+02 -4.689698415e+02 nan nan 0.88 nan nan nan nan -4.333553874e+02 -4.333553874e+02 nan nan 0.90 -6.479524174e+02 -6.479524174e+02 nan nan -3.994379410e+02 -3.994379410e+02 nan nan 0.92 -6.052764824e+02 -6.052764824e+02 nan nan -3.673980995e+02 -3.673980995e+02 nan nan 0.94 -5.659553776e+02 -5.659553776e+02 nan nan -3.384777837e+02 -3.384777837e+02 nan nan 0.96 -5.295006946e+02 -5.295006946e+02 nan nan -3.125110542e+02 -3.125110542e+02 nan nan 0.98 -4.950830994e+02 -4.950830994e+02 nan nan -2.885290505e+02 -2.885290505e+02 nan nan 1.00 -4.625522291e+02 -4.625522291e+02 nan nan -2.660067014e+02 -2.660067014e+02 nan nan 1.02 -4.324023896e+02 -4.324023896e+02 -5.722475117e+02 -5.722475117e+02 -2.448155790e+02 -2.448155790e+02 -6.043285252e+02 -6.043285252e+02 1.04 -4.044151385e+02 -4.044151385e+02 -5.380973647e+02 -5.380973647e+02 -2.250343709e+02 -2.250343709e+02 -5.684117891e+02 -5.684117891e+02 1.06 -3.785200536e+02 -3.785200536e+02 -5.069093542e+02 -5.069093542e+02 -2.067610842e+02 -2.067610842e+02 -5.352933265e+02 -5.352933265e+02 1.08 -3.552799449e+02 -3.552799449e+02 -4.781393373e+02 -4.781393373e+02 -1.900615269e+02 -1.900615269e+02 -5.046932623e+02 -5.046932623e+02 1.10 -3.345892170e+02 -3.345892170e+02 -4.513611076e+02 -4.513611076e+02 -1.749650412e+02 -1.749650412e+02 -4.763317816e+02 -4.763317816e+02 1.12 -3.155698440e+02 -3.155698440e+02 -4.264847678e+02 -4.264847678e+02 -1.615326683e+02 -1.615326683e+02 -4.497454312e+02 -4.497454312e+02 1.14 -2.974476254e+02 -2.974476254e+02 -4.033939001e+02 -4.033939001e+02 -1.495639475e+02 -1.495639475e+02 -4.244925509e+02 -4.244925509e+02 1.16 -2.798414860e+02 -2.798414860e+02 -3.818345151e+02 -3.818345151e+02 -1.385042075e+02 -1.385042075e+02 -4.004863424e+02 -4.004863424e+02 1.18 -2.627791005e+02 -2.627791005e+02 -3.613274228e+02 -3.613274228e+02 -1.279238931e+02 -1.279238931e+02 -3.779849490e+02 -3.779849490e+02 1.20 -2.463907259e+02 -2.463907259e+02 -3.413558965e+02 -3.413558965e+02 -1.176441632e+02 -1.176441632e+02 -3.571581961e+02 -3.571581961e+02 1.22 -2.306416378e+02 -2.306416378e+02 -3.219110056e+02 -3.219110056e+02 -1.076905860e+02 -1.076905860e+02 -3.378593868e+02 -3.378593868e+02 1.24 -2.154211583e+02 -2.154211583e+02 -3.034869687e+02 -3.034869687e+02 -9.834407450e+01 -9.834407450e+01 -3.197762116e+02 -3.197762116e+02 1.26 -2.007003864e+02 -2.007003864e+02 -2.864621142e+02 -2.864621142e+02 -8.996591285e+01 -8.996591285e+01 -3.027060353e+02 -3.027060353e+02 1.28 -1.865827322e+02 -1.865827322e+02 -2.708396703e+02 -2.708396703e+02 -8.266863494e+01 -8.266863494e+01 -2.866687951e+02 -2.866687951e+02 1.30 -1.733149733e+02 -1.733149733e+02 -2.564028384e+02 -2.564028384e+02 -7.620572227e+01 -7.620572227e+01 -2.716771464e+02 -2.716771464e+02 1.32 -1.610199378e+02 -1.610199378e+02 -2.430062363e+02 -2.430062363e+02 -7.027791022e+01 -7.027791022e+01 -2.575940836e+02 -2.575940836e+02 1.34 -1.495801358e+02 -1.495801358e+02 -2.305011349e+02 -2.305011349e+02 -6.473594973e+01 -6.473594973e+01 -2.442553718e+02 -2.442553718e+02 1.36 -1.387744589e+02 -1.387744589e+02 -2.185786970e+02 -2.185786970e+02 -5.950286540e+01 -5.950286540e+01 -2.315806548e+02 -2.315806548e+02 1.38 -1.283923542e+02 -1.283923542e+02 -2.069035873e+02 -2.069035873e+02 -5.447304411e+01 -5.447304411e+01 -2.195147553e+02 -2.195147553e+02 1.40 -1.183111819e+02 -1.183111819e+02 -1.953363303e+02 -1.953363303e+02 -4.953148849e+01 -4.953148849e+01 -2.078703264e+02 -2.078703264e+02 1.42 -1.085778084e+02 -1.085778084e+02 -1.839339415e+02 -1.839339415e+02 -4.460095630e+01 -4.460095630e+01 -1.964176471e+02 -1.964176471e+02 1.44 -9.939977490e+01 -9.939977490e+01 -1.727886679e+02 -1.727886679e+02 -3.966067427e+01 -3.966067427e+01 -1.850997673e+02 -1.850997673e+02 1.46 -9.098479390e+01 -9.098479390e+01 -1.618998309e+02 -1.618998309e+02 -3.475125364e+01 -3.475125364e+01 -1.740186718e+02 -1.740186718e+02 1.48 -8.342376762e+01 -8.342376762e+01 -1.511826549e+02 -1.511826549e+02 -2.994433718e+01 -2.994433718e+01 -1.632740014e+02 -1.632740014e+02 1.50 -7.659758045e+01 -7.659758045e+01 -1.405812903e+02 -1.405812903e+02 -2.530794624e+01 -2.530794624e+01 -1.528850759e+02 -1.528850759e+02 1.52 -7.029759417e+01 -7.029759417e+01 -1.300861510e+02 -1.300861510e+02 -2.113471236e+01 -2.113471236e+01 -1.428588150e+02 -1.428588150e+02 1.54 -6.436148160e+01 -6.436148160e+01 -1.197414267e+02 -1.197414267e+02 -1.742213831e+01 -1.742213831e+01 -1.332177486e+02 -1.332177486e+02 1.56 -5.869178561e+01 -5.869178561e+01 -1.096883755e+02 -1.096883755e+02 -1.400472962e+01 -1.400472962e+01 -1.239500238e+02 -1.239500238e+02 1.58 -5.322343614e+01 -5.322343614e+01 -1.001543548e+02 -1.001543548e+02 -1.086320177e+01 -1.086320177e+01 -1.149993471e+02 -1.149993471e+02 1.60 -4.791969015e+01 -4.791969015e+01 -9.132331432e+01 -9.132331432e+01 -8.099470293e+00 -8.099470293e+00 -1.063267584e+02 -1.063267584e+02 1.62 -4.276439097e+01 -4.276439097e+01 -8.321024669e+01 -8.321024669e+01 -5.992574800e+00 -5.992574800e+00 -9.793326072e+01 -9.793326072e+01 1.64 -3.775360104e+01 -3.775360104e+01 -7.571046800e+01 -7.571046800e+01 -4.423758336e+00 -4.423758336e+00 -8.983009882e+01 -8.983009882e+01 1.66 -3.289160227e+01 -3.289160227e+01 -6.872613662e+01 -6.872613662e+01 -3.244373354e+00 -3.244373354e+00 -8.201663157e+01 -8.201663157e+01 1.68 -2.818998302e+01 -2.818998302e+01 -6.220105717e+01 -6.220105717e+01 -2.351329716e+00 -2.351329716e+00 -7.448382284e+01 -7.448382284e+01 1.70 -2.368458916e+01 -2.368458916e+01 -5.607439338e+01 -5.607439338e+01 -1.677942650e+00 -1.677942650e+00 -6.722953620e+01 -6.722953620e+01 1.72 -1.969061693e+01 -1.969061693e+01 -5.027115515e+01 -5.027115515e+01 -1.178628180e+00 -1.178628180e+00 -6.027316578e+01 -6.027316578e+01 1.74 -1.620742092e+01 -1.620742092e+01 -4.471557000e+01 -4.471557000e+01 -8.227166115e-01 -8.227166115e-01 -5.365314524e+01 -5.365314524e+01 1.76 -1.310609673e+01 -1.310609673e+01 -3.937460704e+01 -3.937460704e+01 -5.891939651e-01 -5.891939651e-01 -4.742528914e+01 -4.742528914e+01 1.78 -1.031518774e+01 -1.031518774e+01 -3.425769248e+01 -3.425769248e+01 -4.433031521e-01 -4.433031521e-01 -4.162912464e+01 -4.162912464e+01 1.80 -7.852636916e+00 -7.852636916e+00 -2.939347679e+01 -2.939347679e+01 -3.440311114e-01 -3.440311114e-01 -3.626391953e+01 -3.626391953e+01 1.82 -5.980285987e+00 -5.980285987e+00 -2.480717387e+01 -2.480717387e+01 -3.075804160e-01 -3.075804160e-01 -3.129102529e+01 -3.129102529e+01 1.84 -4.634908865e+00 -4.634908865e+00 -2.049914898e+01 -2.049914898e+01 -3.320401389e-01 -3.320401389e-01 -2.666899136e+01 -2.666899136e+01 1.86 -3.675713533e+00 -3.675713533e+00 -1.644427503e+01 -1.644427503e+01 -3.821569562e-01 -3.821569562e-01 -2.237241353e+01 -2.237241353e+01 1.88 -2.991658726e+00 -2.991658726e+00 -1.288886003e+01 -1.288886003e+01 -4.442591563e-01 -4.442591563e-01 -1.838689719e+01 -1.838689719e+01 1.90 -2.508533242e+00 -2.508533242e+00 -9.974030946e+00 -9.974030946e+00 -5.134357272e-01 -5.134357272e-01 -1.489893468e+01 -1.489893468e+01 1.92 -2.178319214e+00 -2.178319214e+00 -7.634690153e+00 -7.634690153e+00 -5.909622051e-01 -5.909622051e-01 -1.186816747e+01 -1.186816747e+01 1.94 -1.967116233e+00 -1.967116233e+00 -5.913373276e+00 -5.913373276e+00 -6.792972866e-01 -6.792972866e-01 -9.188312202e+00 -9.188312202e+00 1.96 -1.847998385e+00 -1.847998385e+00 -4.684219693e+00 -4.684219693e+00 -7.778016022e-01 -7.778016022e-01 -6.841453610e+00 -6.841453610e+00 1.98 -1.798832653e+00 -1.798832653e+00 -3.819627955e+00 -3.819627955e+00 -8.850085169e-01 -8.850085169e-01 -5.068248854e+00 -5.068248854e+00 2.00 -1.802050584e+00 -1.802050584e+00 -3.225182280e+00 -3.225182280e+00 -9.996736904e-01 -9.996736904e-01 -3.837631999e+00 -3.837631999e+00 2.02 -1.845917355e+00 -1.845917355e+00 -2.836898562e+00 -2.836898562e+00 -1.120948609e+00 -1.120948609e+00 -3.045125693e+00 -3.045125693e+00 2.04 -1.923319230e+00 -1.923319230e+00 -2.612230333e+00 -2.612230333e+00 -1.247859998e+00 -1.247859998e+00 -2.588096469e+00 -2.588096469e+00 2.06 -2.028508832e+00 -2.028508832e+00 -2.519457317e+00 -2.519457317e+00 -1.378930530e+00 -1.378930530e+00 -2.374810872e+00 -2.374810872e+00 2.08 -2.152594756e+00 -2.152594756e+00 -2.529557613e+00 -2.529557613e+00 -1.512460150e+00 -1.512460150e+00 -2.329785834e+00 -2.329785834e+00 2.10 -2.284708888e+00 -2.284708888e+00 -2.614981589e+00 -2.614981589e+00 -1.646843884e+00 -1.646843884e+00 -2.394631992e+00 -2.394631992e+00 2.12 -2.425729450e+00 -2.425729450e+00 -2.749898801e+00 -2.749898801e+00 -1.780506611e+00 -1.780506611e+00 -2.526224512e+00 -2.526224512e+00 2.14 -2.578923616e+00 -2.578923616e+00 -2.912139098e+00 -2.912139098e+00 -1.912069142e+00 -1.912069142e+00 -2.694182907e+00 -2.694182907e+00 2.16 -2.738121198e+00 -2.738121198e+00 -3.085440532e+00 -3.085440532e+00 -2.039423370e+00 -2.039423370e+00 -2.877987451e+00 -2.877987451e+00 2.18 -2.889741900e+00 -2.889741900e+00 -3.257191726e+00 -3.257191726e+00 -2.157727669e+00 -2.157727669e+00 -3.062375087e+00 -3.062375087e+00 2.20 -3.027396891e+00 -3.027396891e+00 -3.418489317e+00 -3.418489317e+00 -2.261600634e+00 -2.261600634e+00 -3.234812129e+00 -3.234812129e+00 2.22 -3.147006694e+00 -3.147006694e+00 -3.564469151e+00 -3.564469151e+00 -2.346275938e+00 -2.346275938e+00 -3.385979407e+00 -3.385979407e+00 2.24 -3.246560179e+00 -3.246560179e+00 -3.694994203e+00 -3.694994203e+00 -2.408881673e+00 -2.408881673e+00 -3.513609058e+00 -3.513609058e+00 2.26 -3.325746226e+00 -3.325746226e+00 -3.810547911e+00 -3.810547911e+00 -2.447532093e+00 -2.447532093e+00 -3.623099286e+00 -3.623099286e+00 2.28 -3.387059353e+00 -3.387059353e+00 -3.911208933e+00 -3.911208933e+00 -2.461402957e+00 -2.461402957e+00 -3.722147153e+00 -3.722147153e+00 2.30 -3.432592196e+00 -3.432592196e+00 -3.997315019e+00 -3.997315019e+00 -2.451310587e+00 -2.451310587e+00 -3.817264483e+00 -3.817264483e+00 2.32 -3.463959840e+00 -3.463959840e+00 -4.069448233e+00 -4.069448233e+00 -2.420284568e+00 -2.420284568e+00 -3.908948382e+00 -3.908948382e+00 2.34 -3.482437571e+00 -3.482437571e+00 -4.127703551e+00 -4.127703551e+00 -2.373791699e+00 -2.373791699e+00 -3.993555901e+00 -3.993555901e+00 2.36 -3.488937242e+00 -3.488937242e+00 -4.172125215e+00 -4.172125215e+00 -2.319027103e+00 -2.319027103e+00 -4.067971100e+00 -4.067971100e+00 2.38 -3.484179073e+00 -3.484179073e+00 -4.203515785e+00 -4.203515785e+00 -2.263037911e+00 -2.263037911e+00 -4.130437704e+00 -4.130437704e+00 2.40 -3.469031056e+00 -3.469031056e+00 -4.223275226e+00 -4.223275226e+00 -2.210544965e+00 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