# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Arora-G-Bonny-G-Castin-N-Aidhy-D-S--Fe-Ni-Cr-Pd # implementation = 2021--Arora-G--Fe-Ni-Cr-Pd--LAMMPS--ipr1 # composition = FeNi # 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 2024-11-27 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 1.199120986e+03 1.199120986e+03 nan nan 0.78 nan nan nan nan 1.071655914e+03 1.071655914e+03 nan nan 0.80 nan nan nan nan 9.593515420e+02 9.593515420e+02 nan nan 0.82 nan nan nan nan 8.604135074e+02 8.604135074e+02 nan nan 0.84 nan nan nan nan 7.732900682e+02 7.732900682e+02 nan nan 0.86 1.173286492e+03 1.173286492e+03 nan nan 6.965553348e+02 6.965553348e+02 nan nan 0.88 1.056325708e+03 1.056325708e+03 nan nan 6.287516150e+02 6.287516150e+02 nan nan 0.90 9.517155257e+02 9.517155257e+02 nan nan 5.680893487e+02 5.680893487e+02 nan nan 0.92 8.582979942e+02 8.582979942e+02 nan nan 5.133257673e+02 5.133257673e+02 nan nan 0.94 7.751954875e+02 7.751954875e+02 nan nan 4.637962688e+02 4.637962688e+02 nan nan 0.96 7.016260086e+02 7.016260086e+02 nan nan 4.189872273e+02 4.189872273e+02 nan nan 0.98 6.368246540e+02 6.368246540e+02 9.211507285e+02 9.211507285e+02 3.784609208e+02 3.784609208e+02 9.934753538e+02 9.934753538e+02 1.00 5.793067722e+02 5.793067722e+02 8.366224753e+02 8.366224753e+02 3.418396623e+02 3.418396623e+02 9.053335071e+02 9.053335071e+02 1.02 5.274811000e+02 5.274811000e+02 7.601021728e+02 7.601021728e+02 3.087722418e+02 3.087722418e+02 8.256733134e+02 8.256733134e+02 1.04 4.804554684e+02 4.804554684e+02 6.908282901e+02 6.908282901e+02 2.789148517e+02 2.789148517e+02 7.533997688e+02 7.533997688e+02 1.06 4.377271229e+02 4.377271229e+02 6.281131351e+02 6.281131351e+02 2.519471236e+02 2.519471236e+02 6.876185612e+02 6.876185612e+02 1.08 3.988956900e+02 3.988956900e+02 5.714741047e+02 5.714741047e+02 2.276386549e+02 2.276386549e+02 6.277217481e+02 6.277217481e+02 1.10 3.636261695e+02 3.636261695e+02 5.205248638e+02 5.205248638e+02 2.058229502e+02 2.058229502e+02 5.731971914e+02 5.731971914e+02 1.12 3.316164786e+02 3.316164786e+02 4.749439194e+02 4.749439194e+02 1.863917996e+02 1.863917996e+02 5.235857526e+02 5.235857526e+02 1.14 3.025455915e+02 3.025455915e+02 4.344512278e+02 4.344512278e+02 1.692573861e+02 1.692573861e+02 4.784322720e+02 4.784322720e+02 1.16 2.761013898e+02 2.761013898e+02 3.982864401e+02 3.982864401e+02 1.540826857e+02 1.540826857e+02 4.373899049e+02 4.373899049e+02 1.18 2.520101071e+02 2.520101071e+02 3.655450311e+02 3.655450311e+02 1.404520436e+02 1.404520436e+02 4.001845053e+02 4.001845053e+02 1.20 2.300602834e+02 2.300602834e+02 3.356294310e+02 3.356294310e+02 1.280905095e+02 1.280905095e+02 3.665592588e+02 3.665592588e+02 1.22 2.100722614e+02 2.100722614e+02 3.082965204e+02 3.082965204e+02 1.168898355e+02 1.168898355e+02 3.363229608e+02 3.363229608e+02 1.24 1.918970844e+02 1.918970844e+02 2.833225398e+02 2.833225398e+02 1.067464950e+02 1.067464950e+02 3.091506774e+02 3.091506774e+02 1.26 1.754147561e+02 1.754147561e+02 2.604937562e+02 2.604937562e+02 9.755672548e+01 9.755672548e+01 2.845346118e+02 2.845346118e+02 1.28 1.604236880e+02 1.604236880e+02 2.396326465e+02 2.396326465e+02 8.922513613e+01 8.922513613e+01 2.620210267e+02 2.620210267e+02 1.30 1.467122376e+02 1.467122376e+02 2.205807868e+02 2.205807868e+02 8.166050219e+01 8.166050219e+01 2.413899098e+02 2.413899098e+02 1.32 1.341244386e+02 1.341244386e+02 2.031965317e+02 2.031965317e+02 7.479622957e+01 7.479622957e+01 2.225054473e+02 2.225054473e+02 1.34 1.225979906e+02 1.225979906e+02 1.873418461e+02 1.873418461e+02 6.857782623e+01 6.857782623e+01 2.052394188e+02 2.052394188e+02 1.36 1.120843529e+02 1.120843529e+02 1.728767596e+02 1.728767596e+02 6.294855500e+01 6.294855500e+01 1.894613473e+02 1.894613473e+02 1.38 1.025321449e+02 1.025321449e+02 1.596659741e+02 1.596659741e+02 5.785136964e+01 5.785136964e+01 1.750443185e+02 1.750443185e+02 1.40 9.388114806e+01 9.388114806e+01 1.475930772e+02 1.475930772e+02 5.324054730e+01 5.324054730e+01 1.618736349e+02 1.618736349e+02 1.42 8.606443173e+01 8.606443173e+01 1.365524373e+02 1.365524373e+02 4.907431970e+01 4.907431970e+01 1.498362208e+02 1.498362208e+02 1.44 7.901221092e+01 7.901221092e+01 1.264425463e+02 1.264425463e+02 4.531141813e+01 4.531141813e+01 1.388132672e+02 1.388132672e+02 1.46 7.265220661e+01 7.265220661e+01 1.171640629e+02 1.171640629e+02 4.190904969e+01 4.190904969e+01 1.286943411e+02 1.286943411e+02 1.48 6.690634798e+01 6.690634798e+01 1.086183188e+02 1.086183188e+02 3.882150640e+01 3.882150640e+01 1.193822826e+02 1.193822826e+02 1.50 6.169622439e+01 6.169622439e+01 1.007117483e+02 1.007117483e+02 3.600290751e+01 3.600290751e+01 1.107962697e+02 1.107962697e+02 1.52 5.695987420e+01 5.695987420e+01 9.336929205e+01 9.336929205e+01 3.341324628e+01 3.341324628e+01 1.028697006e+02 1.028697006e+02 1.54 5.264307304e+01 5.264307304e+01 8.652637522e+01 8.652637522e+01 3.101566029e+01 3.101566029e+01 9.553839377e+01 9.553839377e+01 1.56 4.869680671e+01 4.869680671e+01 8.013258917e+01 8.013258917e+01 2.878178146e+01 2.878178146e+01 8.874250854e+01 8.874250854e+01 1.58 4.507526446e+01 4.507526446e+01 7.415121218e+01 7.415121218e+01 2.669330334e+01 2.669330334e+01 8.242836692e+01 8.242836692e+01 1.60 4.173877324e+01 4.173877324e+01 6.855317300e+01 6.855317300e+01 2.473562545e+01 2.473562545e+01 7.654533472e+01 7.654533472e+01 1.62 3.865196189e+01 3.865196189e+01 6.331176087e+01 6.331176087e+01 2.289599556e+01 2.289599556e+01 7.104518332e+01 7.104518332e+01 1.64 3.578201879e+01 3.578201879e+01 5.840217474e+01 5.840217474e+01 2.116319773e+01 2.116319773e+01 6.588380731e+01 6.588380731e+01 1.66 3.309852243e+01 3.309852243e+01 5.380076116e+01 5.380076116e+01 1.952655359e+01 1.952655359e+01 6.102305936e+01 6.102305936e+01 1.68 3.057256142e+01 3.057256142e+01 4.948389432e+01 4.948389432e+01 1.797623147e+01 1.797623147e+01 5.642834156e+01 5.642834156e+01 1.70 2.818103152e+01 2.818103152e+01 4.543058121e+01 4.543058121e+01 1.650509297e+01 1.650509297e+01 5.206822957e+01 5.206822957e+01 1.72 2.590533171e+01 2.590533171e+01 4.162237869e+01 4.162237869e+01 1.510749342e+01 1.510749342e+01 4.791692832e+01 4.791692832e+01 1.74 2.372907978e+01 2.372907978e+01 3.804198906e+01 3.804198906e+01 1.377803066e+01 1.377803066e+01 4.395553502e+01 4.395553502e+01 1.76 2.163867882e+01 2.163867882e+01 3.467403810e+01 3.467403810e+01 1.251250604e+01 1.251250604e+01 4.017187853e+01 4.017187853e+01 1.78 1.962312524e+01 1.962312524e+01 3.150224043e+01 3.150224043e+01 1.130658907e+01 1.130658907e+01 3.655747976e+01 3.655747976e+01 1.80 1.767853877e+01 1.767853877e+01 2.850750912e+01 2.850750912e+01 1.015474360e+01 1.015474360e+01 3.310676413e+01 3.310676413e+01 1.82 1.580670235e+01 1.580670235e+01 2.567154071e+01 2.567154071e+01 9.051796169e+00 9.051796169e+00 2.981683474e+01 2.981683474e+01 1.84 1.401075177e+01 1.401075177e+01 2.297907053e+01 2.297907053e+01 7.993728074e+00 7.993728074e+00 2.668646504e+01 2.668646504e+01 1.86 1.229353041e+01 1.229353041e+01 2.042106394e+01 2.042106394e+01 6.977175092e+00 6.977175092e+00 2.371593979e+01 2.371593979e+01 1.88 1.065661640e+01 1.065661640e+01 1.799138409e+01 1.799138409e+01 5.999828970e+00 5.999828970e+00 2.090770949e+01 2.090770949e+01 1.90 9.101873268e+00 9.101873268e+00 1.568676678e+01 1.568676678e+01 5.061912181e+00 5.061912181e+00 1.826503458e+01 1.826503458e+01 1.92 7.631393479e+00 7.631393479e+00 1.350464102e+01 1.350464102e+01 4.164190563e+00 4.164190563e+00 1.578881359e+01 1.578881359e+01 1.94 6.247501772e+00 6.247501772e+00 1.144273939e+01 1.144273939e+01 3.307448731e+00 3.307448731e+00 1.347743846e+01 1.347743846e+01 1.96 4.952670132e+00 4.952670132e+00 9.499484706e+00 9.499484706e+00 2.492499034e+00 2.492499034e+00 1.132837721e+01 1.132837721e+01 1.98 3.747804227e+00 3.747804227e+00 7.676403668e+00 7.676403668e+00 1.721693695e+00 1.721693695e+00 9.337428170e+00 9.337428170e+00 2.00 2.632189628e+00 2.632189628e+00 5.976717866e+00 5.976717866e+00 9.982800571e-01 9.982800571e-01 7.499232200e+00 7.499232200e+00 2.02 1.605261160e+00 1.605261160e+00 4.404019076e+00 4.404019076e+00 3.257609948e-01 3.257609948e-01 5.808316622e+00 5.808316622e+00 2.04 6.695071418e-01 6.695071418e-01 2.965404841e+00 2.965404841e+00 -2.906171761e-01 -2.906171761e-01 4.263394089e+00 4.263394089e+00 2.06 -1.724761374e-01 -1.724761374e-01 1.666367254e+00 1.666367254e+00 -8.470504621e-01 -8.470504621e-01 2.865373921e+00 2.865373921e+00 2.08 -9.192332687e-01 -9.192332687e-01 5.104247762e-01 5.104247762e-01 -1.340659232e+00 -1.340659232e+00 1.614530572e+00 1.614530572e+00 2.10 -1.570404435e+00 -1.570404435e+00 -5.004270794e-01 -5.004270794e-01 -1.769030954e+00 -1.769030954e+00 5.100320218e-01 5.100320218e-01 2.12 -2.125373353e+00 -2.125373353e+00 -1.364251565e+00 -1.364251565e+00 -2.129731304e+00 -2.129731304e+00 -4.480185711e-01 -4.480185711e-01 2.14 -2.580819710e+00 -2.580819710e+00 -2.075358407e+00 -2.075358407e+00 -2.418747794e+00 -2.418747794e+00 -1.253456025e+00 -1.253456025e+00 2.16 -2.933282606e+00 -2.933282606e+00 -2.628104167e+00 -2.628104167e+00 -2.632179016e+00 -2.632179016e+00 -1.899342091e+00 -1.899342091e+00 2.18 -3.191138563e+00 -3.191138563e+00 -3.036401816e+00 -3.036401816e+00 -2.776023977e+00 -2.776023977e+00 -2.397120071e+00 -2.397120071e+00 2.20 -3.374999870e+00 -3.374999870e+00 -3.331284383e+00 -3.331284383e+00 -2.865658840e+00 -2.865658840e+00 -2.776586214e+00 -2.776586214e+00 2.22 -3.506001458e+00 -3.506001458e+00 -3.543518437e+00 -3.543518437e+00 -2.916645838e+00 -2.916645838e+00 -3.068298972e+00 -3.068298972e+00 2.24 -3.605271817e+00 -3.605271817e+00 -3.703766374e+00 -3.703766374e+00 -2.944445162e+00 -2.944445162e+00 -3.302803412e+00 -3.302803412e+00 2.26 -3.691592601e+00 -3.691592601e+00 -3.839573438e+00 -3.839573438e+00 -2.962955192e+00 -2.962955192e+00 -3.507341666e+00 -3.507341666e+00 2.28 -3.769298523e+00 -3.769298523e+00 -3.959266358e+00 -3.959266358e+00 -2.976482077e+00 -2.976482077e+00 -3.689610993e+00 -3.689610993e+00 2.30 -3.837213124e+00 -3.837213124e+00 -4.063846455e+00 -4.063846455e+00 -2.985672388e+00 -2.985672388e+00 -3.850061711e+00 -3.850061711e+00 2.32 -3.894139935e+00 -3.894139935e+00 -4.154297606e+00 -4.154297606e+00 -2.991157929e+00 -2.991157929e+00 -3.989123201e+00 -3.989123201e+00 2.34 -3.938884900e+00 -3.938884900e+00 -4.231600263e+00 -4.231600263e+00 -2.993562695e+00 -2.993562695e+00 -4.107772292e+00 -4.107772292e+00 2.36 -3.970823836e+00 -3.970823836e+00 -4.296691753e+00 -4.296691753e+00 -2.993463412e+00 -2.993463412e+00 -4.207467730e+00 -4.207467730e+00 2.38 -3.990245684e+00 -3.990245684e+00 -4.350003413e+00 -4.350003413e+00 -2.990931816e+00 -2.990931816e+00 -4.289674768e+00 -4.289674768e+00 2.40 -3.997766771e+00 -3.997766771e+00 -4.391576111e+00 -4.391576111e+00 -2.985701444e+00 -2.985701444e+00 -4.355797615e+00 -4.355797615e+00 2.42 -3.994176149e+00 -3.994176149e+00 -4.421509800e+00 -4.421509800e+00 -2.977493061e+00 -2.977493061e+00 -4.407254826e+00 -4.407254826e+00 2.44 -3.980262021e+00 -3.980262021e+00 -4.440133169e+00 -4.440133169e+00 -2.966019582e+00 -2.966019582e+00 -4.445076608e+00 -4.445076608e+00 2.46 -3.956809746e+00 -3.956809746e+00 -4.447801004e+00 -4.447801004e+00 -2.950986219e+00 -2.950986219e+00 -4.469826125e+00 -4.469826125e+00 2.48 -3.924602076e+00 -3.924602076e+00 -4.444862068e+00 -4.444862068e+00 -2.932090633e+00 -2.932090633e+00 -4.482101821e+00 -4.482101821e+00 2.50 -3.884418839e+00 -3.884418839e+00 -4.431658719e+00 -4.431658719e+00 -2.909023071e+00 -2.909023071e+00 -4.482500846e+00 -4.482500846e+00 2.52 -3.837163827e+00 -3.837163827e+00 -4.408705043e+00 -4.408705043e+00 -2.881560941e+00 -2.881560941e+00 -4.471795198e+00 -4.471795198e+00 2.54 -3.784220120e+00 -3.784220120e+00 -4.377431318e+00 -4.377431318e+00 -2.850080087e+00 -2.850080087e+00 -4.451446336e+00 -4.451446336e+00 2.56 -3.726953518e+00 -3.726953518e+00 -4.339700588e+00 -4.339700588e+00 -2.815330303e+00 -2.815330303e+00 -4.423082266e+00 -4.423082266e+00 2.58 -3.666678181e+00 -3.666678181e+00 -4.297335206e+00 -4.297335206e+00 -2.778074839e+00 -2.778074839e+00 -4.388328436e+00 -4.388328436e+00 2.60 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