# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Ni-Fe # implementation = 2025--Sharifi-H--Cu-Ni-Fe--LAMMPS--ipr1 # composition = CuNi # 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 7.181867780e+02 7.181867780e+02 nan nan 0.80 nan nan nan nan 6.572611819e+02 6.572611819e+02 nan nan 0.82 nan nan nan nan 6.022256141e+02 6.022256141e+02 nan nan 0.84 nan nan nan nan 5.524311067e+02 5.524311067e+02 nan nan 0.86 nan nan nan nan 5.088235617e+02 5.088235617e+02 nan nan 0.88 nan nan nan nan 4.768842127e+02 4.768842127e+02 nan nan 0.90 6.821598390e+02 6.821598390e+02 nan nan 4.531113736e+02 4.531113736e+02 nan nan 0.92 6.535470655e+02 6.535470655e+02 nan nan 4.340870752e+02 4.340870752e+02 nan nan 0.94 6.285940116e+02 6.285940116e+02 nan nan 4.175002922e+02 4.175002922e+02 nan nan 0.96 6.050532756e+02 6.050532756e+02 nan nan 4.018528591e+02 4.018528591e+02 nan nan 0.98 5.815579929e+02 5.815579929e+02 8.948493637e+02 8.948493637e+02 3.862336309e+02 3.862336309e+02 nan nan 1.00 5.573645349e+02 5.573645349e+02 8.503537664e+02 8.503537664e+02 3.701469495e+02 3.701469495e+02 1.017996472e+03 1.017996472e+03 1.02 5.321590065e+02 5.321590065e+02 8.054298607e+02 8.054298607e+02 3.533836416e+02 3.533836416e+02 9.634235692e+02 9.634235692e+02 1.04 5.059130469e+02 5.059130469e+02 7.600957318e+02 7.600957318e+02 3.359248866e+02 3.359248866e+02 9.082363717e+02 9.082363717e+02 1.06 4.787778653e+02 4.787778653e+02 7.145584142e+02 7.145584142e+02 3.178715737e+02 3.178715737e+02 8.525617341e+02 8.525617341e+02 1.08 4.510076324e+02 4.510076324e+02 6.691282650e+02 6.691282650e+02 2.993932293e+02 2.993932293e+02 7.969707051e+02 7.969707051e+02 1.10 4.229052048e+02 4.229052048e+02 6.241587583e+02 6.241587583e+02 2.806918342e+02 2.806918342e+02 7.420131322e+02 7.420131322e+02 1.12 3.947847870e+02 3.947847870e+02 5.800055531e+02 5.800055531e+02 2.619769312e+02 2.619769312e+02 6.881890862e+02 6.881890862e+02 1.14 3.669472291e+02 3.669472291e+02 5.369999089e+02 5.369999089e+02 2.434491569e+02 2.434491569e+02 6.359325207e+02 6.359325207e+02 1.16 3.396646755e+02 3.396646755e+02 4.954326886e+02 4.954326886e+02 2.252900080e+02 2.252900080e+02 5.856037151e+02 5.856037151e+02 1.18 3.131720041e+02 3.131720041e+02 4.555460104e+02 4.555460104e+02 2.076561341e+02 2.076561341e+02 5.374878683e+02 5.374878683e+02 1.20 2.876630955e+02 2.876630955e+02 4.175302974e+02 4.175302974e+02 1.906768502e+02 1.906768502e+02 4.917978490e+02 4.917978490e+02 1.22 2.632904593e+02 2.632904593e+02 3.815250415e+02 3.815250415e+02 1.744538886e+02 1.744538886e+02 4.486796255e+02 4.486796255e+02 1.24 2.401670783e+02 2.401670783e+02 3.476219680e+02 3.476219680e+02 1.590626274e+02 1.590626274e+02 4.082192368e+02 4.082192368e+02 1.26 2.183696518e+02 2.183696518e+02 3.158696741e+02 3.158696741e+02 1.445542535e+02 1.445542535e+02 3.704505226e+02 3.704505226e+02 1.28 1.979426248e+02 1.979426248e+02 2.862790401e+02 2.862790401e+02 1.309584486e+02 1.309584486e+02 3.353630339e+02 3.353630339e+02 1.30 1.789025562e+02 1.789025562e+02 2.588289057e+02 2.588289057e+02 1.182863015e+02 1.182863015e+02 3.029097176e+02 3.029097176e+02 1.32 1.612425322e+02 1.612425322e+02 2.334716885e+02 2.334716885e+02 1.065332502e+02 1.065332502e+02 2.730141350e+02 2.730141350e+02 1.34 1.449364077e+02 1.449364077e+02 2.101387004e+02 2.101387004e+02 9.568190995e+01 9.568190995e+01 2.455770423e+02 2.455770423e+02 1.36 1.299427451e+02 1.299427451e+02 1.887450235e+02 1.887450235e+02 8.570469913e+01 8.570469913e+01 2.204822542e+02 2.204822542e+02 1.38 1.162083786e+02 1.162083786e+02 1.691938740e+02 1.691938740e+02 7.656621518e+01 7.656621518e+01 1.976017675e+02 1.976017675e+02 1.40 1.036715596e+02 1.036715596e+02 1.513804116e+02 1.513804116e+02 6.822533203e+01 6.822533203e+01 1.768001452e+02 1.768001452e+02 1.42 9.226468047e+01 9.226468047e+01 1.351950021e+02 1.351950021e+02 6.063701580e+01 6.063701580e+01 1.579382020e+02 1.579382020e+02 1.44 8.191658677e+01 8.191658677e+01 1.205259530e+02 1.205259530e+02 5.375386634e+01 5.375386634e+01 1.408760415e+02 1.408760415e+02 1.46 7.255450046e+01 7.255450046e+01 1.072617575e+02 1.072617575e+02 4.752739957e+01 4.752739957e+01 1.254755035e+02 1.254755035e+02 1.48 6.410558948e+01 6.410558948e+01 9.529289443e+01 9.529289443e+01 4.190909381e+01 4.190909381e+01 1.116020889e+02 1.116020889e+02 1.50 5.649821745e+01 5.649821745e+01 8.451322987e+01 8.451322987e+01 3.685122306e+01 3.685122306e+01 9.912642535e+01 9.912642535e+01 1.52 4.966291330e+01 4.966291330e+01 7.482107380e+01 7.482107380e+01 3.230750340e+01 3.230750340e+01 8.792533944e+01 8.792533944e+01 1.54 4.353309725e+01 4.353309725e+01 6.611993752e+01 6.611993752e+01 2.823357708e+01 2.823357708e+01 7.788259401e+01 7.788259401e+01 1.56 3.804559900e+01 3.804559900e+01 5.831903886e+01 5.831903886e+01 2.458735805e+01 2.458735805e+01 6.888934504e+01 6.888934504e+01 1.58 3.314100258e+01 3.314100258e+01 5.133359902e+01 5.133359902e+01 2.132926188e+01 2.132926188e+01 6.084437025e+01 6.084437025e+01 1.60 2.876384615e+01 2.876384615e+01 4.508496875e+01 4.508496875e+01 1.842233901e+01 1.842233901e+01 5.365411092e+01 5.365411092e+01 1.62 2.486270555e+01 2.486270555e+01 3.950061377e+01 3.950061377e+01 1.583233054e+01 1.583233054e+01 4.723256821e+01 4.723256821e+01 1.64 2.139018499e+01 2.139018499e+01 3.451399222e+01 3.451399222e+01 1.352766202e+01 1.352766202e+01 4.150108675e+01 4.150108675e+01 1.66 1.830283437e+01 1.830283437e+01 3.006435145e+01 3.006435145e+01 1.147938841e+01 1.147938841e+01 3.638805290e+01 3.638805290e+01 1.68 1.556101297e+01 1.556101297e+01 2.609646599e+01 2.609646599e+01 9.661103238e+00 9.661103238e+00 3.182853454e+01 3.182853454e+01 1.70 1.312871274e+01 1.312871274e+01 2.256033311e+01 2.256033311e+01 8.048820828e+00 8.048820828e+00 2.776388025e+01 2.776388025e+01 1.72 1.097335390e+01 1.097335390e+01 1.941084124e+01 1.941084124e+01 6.620840101e+00 6.620840101e+00 2.414129473e+01 2.414129473e+01 1.74 9.065564238e+00 9.065564238e+00 1.660742496e+01 1.660742496e+01 5.357597447e+00 5.357597447e+00 2.091340511e+01 2.091340511e+01 1.76 7.378948590e+00 7.378948590e+00 1.411371349e+01 1.411371349e+01 4.241513098e+00 4.241513098e+00 1.803782712e+01 1.803782712e+01 1.78 5.889856176e+00 5.889856176e+00 1.189718049e+01 1.189718049e+01 3.256836058e+00 3.256836058e+00 1.547674126e+01 1.547674126e+01 1.80 4.577150993e+00 4.577150993e+00 9.928804329e+00 9.928804329e+00 2.389491060e+00 2.389491060e+00 1.319648078e+01 1.319648078e+01 1.82 3.421980498e+00 3.421980498e+00 8.182704709e+00 8.182704709e+00 1.626924390e+00 1.626924390e+00 1.116712828e+01 1.116712828e+01 1.84 2.407469488e+00 2.407469488e+00 6.635685500e+00 6.635685500e+00 9.578998368e-01 9.578998368e-01 9.362023231e+00 9.362023231e+00 1.86 1.518430495e+00 1.518430495e+00 5.266840977e+00 5.266840977e+00 3.723056571e-01 3.723056571e-01 7.757300314e+00 7.757300314e+00 1.88 7.411932417e-01 7.411932417e-01 4.057326065e+00 4.057326065e+00 -1.389590938e-01 -1.389590938e-01 6.331594645e+00 6.331594645e+00 1.90 6.346086906e-02 6.346086906e-02 2.990162423e+00 2.990162423e+00 -5.840803826e-01 -5.840803826e-01 5.065789968e+00 5.065789968e+00 1.92 -5.258207240e-01 -5.258207240e-01 2.050062148e+00 2.050062148e+00 -9.704162756e-01 -9.704162756e-01 3.942791036e+00 3.942791036e+00 1.94 -1.036581508e+00 -1.036581508e+00 1.223267648e+00 1.223267648e+00 -1.304575999e+00 -1.304575999e+00 2.947317572e+00 2.947317572e+00 1.96 -1.477734724e+00 -1.477734724e+00 4.974066053e-01 4.974066053e-01 -1.592491513e+00 -1.592491513e+00 2.065705588e+00 2.065705588e+00 1.98 -1.857274572e+00 -1.857274572e+00 -1.386400025e-01 -1.386400025e-01 -1.839482614e+00 -1.839482614e+00 1.285718751e+00 1.285718751e+00 2.00 -2.182364768e+00 -2.182364768e+00 -6.948576012e-01 -6.948576012e-01 -2.050315949e+00 -2.050315949e+00 5.963999641e-01 5.963999641e-01 2.02 -2.459418779e+00 -2.459418779e+00 -1.180206528e+00 -1.180206528e+00 -2.229258485e+00 -2.229258485e+00 -1.207205832e-02 -1.207205832e-02 2.04 -2.694172805e+00 -2.694172805e+00 -1.602720767e+00 -1.602720767e+00 -2.380126140e+00 -2.380126140e+00 -5.485155750e-01 -5.485155750e-01 2.06 -2.891751829e+00 -2.891751829e+00 -1.969597372e+00 -1.969597372e+00 -2.506327795e+00 -2.506327795e+00 -1.020845217e+00 -1.020845217e+00 2.08 -3.056729533e+00 -3.056729533e+00 -2.287277618e+00 -2.287277618e+00 -2.610905221e+00 -2.610905221e+00 -1.436159101e+00 -1.436159101e+00 2.10 -3.193182717e+00 -3.193182717e+00 -2.561520758e+00 -2.561520758e+00 -2.696569338e+00 -2.696569338e+00 -1.800818005e+00 -1.800818005e+00 2.12 -3.304740514e+00 -3.304740514e+00 -2.797470759e+00 -2.797470759e+00 -2.765733008e+00 -2.765733008e+00 -2.120517030e+00 -2.120517030e+00 2.14 -3.394629057e+00 -3.394629057e+00 -2.999716922e+00 -2.999716922e+00 -2.820540792e+00 -2.820540792e+00 -2.400350681e+00 -2.400350681e+00 2.16 -3.465711972e+00 -3.465711972e+00 -3.172348858e+00 -3.172348858e+00 -2.862895933e+00 -2.862895933e+00 -2.644871917e+00 -2.644871917e+00 2.18 -3.520526976e+00 -3.520526976e+00 -3.319005957e+00 -3.319005957e+00 -2.894484734e+00 -2.894484734e+00 -2.858145581e+00 -2.858145581e+00 2.20 -3.561319092e+00 -3.561319092e+00 -3.442922280e+00 -3.442922280e+00 -2.916798691e+00 -2.916798691e+00 -3.043796926e+00 -3.043796926e+00 2.22 -3.590070693e+00 -3.590070693e+00 -3.546968102e+00 -3.546968102e+00 -2.931154505e+00 -2.931154505e+00 -3.205055554e+00 -3.205055554e+00 2.24 -3.608528651e+00 -3.608528651e+00 -3.633690303e+00 -3.633690303e+00 -2.938712164e+00 -2.938712164e+00 -3.344795169e+00 -3.344795169e+00 2.26 -3.618228948e+00 -3.618228948e+00 -3.705349743e+00 -3.705349743e+00 -2.940491342e+00 -2.940491342e+00 -3.465569660e+00 -3.465569660e+00 2.28 -3.620518596e+00 -3.620518596e+00 -3.763942806e+00 -3.763942806e+00 -2.937385997e+00 -2.937385997e+00 -3.569645314e+00 -3.569645314e+00 2.30 -3.616470389e+00 -3.616470389e+00 -3.811087300e+00 -3.811087300e+00 -2.930107526e+00 -2.930107526e+00 -3.658889894e+00 -3.658889894e+00 2.32 -3.606776765e+00 -3.606776765e+00 -3.847881848e+00 -3.847881848e+00 -2.919113994e+00 -2.919113994e+00 -3.734633636e+00 -3.734633636e+00 2.34 -3.592027199e+00 -3.592027199e+00 -3.875276596e+00 -3.875276596e+00 -2.904795054e+00 -2.904795054e+00 -3.798041423e+00 -3.798041423e+00 2.36 -3.572758203e+00 -3.572758203e+00 -3.894140655e+00 -3.894140655e+00 -2.887505265e+00 -2.887505265e+00 -3.850181566e+00 -3.850181566e+00 2.38 -3.549457966e+00 -3.549457966e+00 -3.905269009e+00 -3.905269009e+00 -2.867567178e+00 -2.867567178e+00 -3.892033944e+00 -3.892033944e+00 2.40 -3.522570590e+00 -3.522570590e+00 -3.909388835e+00 -3.909388835e+00 -2.845274148e+00 -2.845274148e+00 -3.924497443e+00 -3.924497443e+00 2.42 -3.492499967e+00 -3.492499967e+00 -3.907165288e+00 -3.907165288e+00 -2.820892912e+00 -2.820892912e+00 -3.948395228e+00 -3.948395228e+00 2.44 -3.459613320e+00 -3.459613320e+00 -3.899206790e+00 -3.899206790e+00 -2.794665936e+00 -2.794665936e+00 -3.964477253e+00 -3.964477253e+00 2.46 -3.424244427e+00 -3.424244427e+00 -3.886069868e+00 -3.886069868e+00 -2.766813559e+00 -2.766813559e+00 -3.973431314e+00 -3.973431314e+00 2.48 -3.386696578e+00 -3.386696578e+00 -3.868263575e+00 -3.868263575e+00 -2.737535953e+00 -2.737535953e+00 -3.975890012e+00 -3.975890012e+00 2.50 -3.347245260e+00 -3.347245260e+00 -3.846253543e+00 -3.846253543e+00 -2.707014908e+00 -2.707014908e+00 -3.972439388e+00 -3.972439388e+00 2.52 -3.306140624e+00 -3.306140624e+00 -3.820465676e+00 -3.820465676e+00 -2.675415465e+00 -2.675415465e+00 -3.963620592e+00 -3.963620592e+00 2.54 -3.263609722e+00 -3.263609722e+00 -3.791289541e+00 -3.791289541e+00 -2.642887405e+00 -2.642887405e+00 -3.949930499e+00 -3.949930499e+00 2.56 -3.219858560e+00 -3.219858560e+00 -3.759081455e+00 -3.759081455e+00 -2.609566605e+00 -2.609566605e+00 -3.931825344e+00 -3.931825344e+00 2.58 -3.175073965e+00 -3.175073965e+00 -3.724167322e+00 -3.724167322e+00 -2.575576279e+00 -2.575576279e+00 -3.909724108e+00 -3.909724108e+00 2.60 -3.129425290e+00 -3.129425290e+00 -3.686845219e+00 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