# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Beland-L-K-Tamm-A-Mu-S-et-al--Fe-Ni-Cr # implementation = 2017--Beland-L-K--Fe-Ni-Cr--LAMMPS--ipr1 # composition = Fe3Ni # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 3.187254493e+02 nan nan 0.92 2.847413683e+02 nan nan 0.94 2.574154237e+02 nan nan 0.96 2.360729865e+02 nan nan 0.98 2.192814744e+02 nan nan 1.00 2.053336221e+02 2.891073027e+02 3.306563278e+02 1.02 1.938491057e+02 2.608339002e+02 2.985823470e+02 1.04 1.844243140e+02 2.359676775e+02 2.706791663e+02 1.06 1.762644403e+02 2.145945922e+02 2.467299324e+02 1.08 1.685875941e+02 1.972375643e+02 2.261723310e+02 1.10 1.600829953e+02 1.844255734e+02 2.094343488e+02 1.12 1.510020846e+02 1.754331250e+02 1.960749901e+02 1.14 1.414829879e+02 1.697765778e+02 1.851472793e+02 1.16 1.318749671e+02 1.669199135e+02 1.761619065e+02 1.18 1.221568770e+02 1.644242023e+02 1.689185879e+02 1.20 1.122232959e+02 1.587627665e+02 1.634793618e+02 1.22 1.022652761e+02 1.510555689e+02 1.584925277e+02 1.24 9.258888045e+01 1.423284275e+02 1.527513053e+02 1.26 8.345275051e+01 1.331785804e+02 1.466091760e+02 1.28 7.503524124e+01 1.239109992e+02 1.394947876e+02 1.30 6.739435248e+01 1.147288743e+02 1.311934020e+02 1.32 6.052493282e+01 1.057554924e+02 1.221568408e+02 1.34 5.439494729e+01 9.699233220e+01 1.129529285e+02 1.36 4.894725783e+01 8.848771005e+01 1.039336234e+02 1.38 4.408705052e+01 8.039673331e+01 9.530791104e+01 1.40 3.970880504e+01 7.288612583e+01 8.718978288e+01 1.42 3.573350634e+01 6.600458990e+01 7.963146132e+01 1.44 3.210808857e+01 5.975136472e+01 7.264998967e+01 1.46 2.878697313e+01 5.410478317e+01 6.624541071e+01 1.48 2.573213498e+01 4.902085114e+01 6.039708283e+01 1.50 2.292674181e+01 4.444335780e+01 5.505551633e+01 1.52 2.036107033e+01 4.029960347e+01 5.015322386e+01 1.54 1.802536431e+01 3.652881262e+01 4.562679685e+01 1.56 1.591058203e+01 3.308434839e+01 4.145342912e+01 1.58 1.400347319e+01 2.993001161e+01 3.760927512e+01 1.60 1.228896061e+01 2.703550507e+01 3.407147385e+01 1.62 1.075094749e+01 2.437733254e+01 3.081165037e+01 1.64 9.371559537e+00 2.194296199e+01 2.779731758e+01 1.66 8.129404622e+00 1.971923403e+01 2.500525731e+01 1.68 7.003353443e+00 1.768908575e+01 2.242458648e+01 1.70 5.972101845e+00 1.583339972e+01 2.004563025e+01 1.72 5.012317498e+00 1.413297097e+01 1.785764226e+01 1.74 4.096043876e+00 1.257019614e+01 1.585227205e+01 1.76 3.189037721e+00 1.112904989e+01 1.401806408e+01 1.78 2.274152204e+00 9.794591185e+00 1.234307626e+01 1.80 1.375232454e+00 8.554589462e+00 1.081781372e+01 1.82 5.232039159e-01 7.400043483e+00 9.434833554e+00 1.84 -2.549297661e-01 6.320185156e+00 8.186265013e+00 1.86 -9.412382696e-01 5.298964287e+00 7.063622609e+00 1.88 -1.535947146e+00 4.322992019e+00 6.056347381e+00 1.90 -2.043605012e+00 3.397790294e+00 5.150409433e+00 1.92 -2.469546970e+00 2.537780916e+00 4.330215052e+00 1.94 -2.819057202e+00 1.753903866e+00 3.580866926e+00 1.96 -3.097976089e+00 1.052740751e+00 2.891030530e+00 1.98 -3.311246087e+00 4.285371567e-01 2.252259799e+00 2.00 -3.464873031e+00 -1.346811648e-01 1.658256056e+00 2.02 -3.572157032e+00 -6.511551891e-01 1.102656135e+00 2.04 -3.653261858e+00 -1.129352426e+00 5.797393992e-01 2.06 -3.727317453e+00 -1.572013013e+00 8.528696864e-02 2.08 -3.801250215e+00 -1.980330592e+00 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-4.197534383e+00 -4.334133458e+00 2.46 -3.911338419e+00 -4.189727579e+00 -4.346715255e+00 2.48 -3.876226764e+00 -4.178266849e+00 -4.350963603e+00 2.50 -3.838768378e+00 -4.163538512e+00 -4.347899288e+00 2.52 -3.798869331e+00 -4.145853274e+00 -4.338269423e+00 2.54 -3.756362889e+00 -4.125342088e+00 -4.322394028e+00 2.56 -3.711244728e+00 -4.102098539e+00 -4.300405055e+00 2.58 -3.663716996e+00 -4.076231930e+00 -4.272357615e+00 2.60 -3.614021553e+00 -4.047871693e+00 -4.238302745e+00 2.62 -3.562427043e+00 -4.017147037e+00 -4.198386815e+00 2.64 -3.509228116e+00 -3.984202228e+00 -4.153081757e+00 2.66 -3.454765655e+00 -3.949213354e+00 -4.103679410e+00 2.68 -3.399426723e+00 -3.912376767e+00 -4.052305145e+00 2.70 -3.343638591e+00 -3.873884404e+00 -4.001585979e+00 2.72 -3.287858610e+00 -3.834034278e+00 -3.953817994e+00 2.74 -3.232534648e+00 -3.793120528e+00 -3.909974397e+00 2.76 -3.178072842e+00 -3.751329320e+00 -3.869496790e+00 2.78 -3.124789451e+00 -3.708858310e+00 -3.831172942e+00 2.80 -3.072802660e+00 -3.665928176e+00 -3.793949467e+00 2.82 -3.021861569e+00 -3.622725078e+00 -3.757226109e+00 2.84 -2.971558253e+00 -3.579230232e+00 -3.720592623e+00 2.86 -2.921437603e+00 -3.535390839e+00 -3.683857891e+00 2.88 -2.871013260e+00 -3.491169634e+00 -3.646869876e+00 2.90 -2.819752497e+00 -3.446538603e+00 -3.609495543e+00 2.92 -2.767062080e+00 -3.401478251e+00 -3.571620249e+00 2.94 -2.712276035e+00 -3.355978535e+00 -3.533146171e+00 2.96 -2.654651308e+00 -3.310019479e+00 -3.493990793e+00 2.98 -2.593383389e+00 -3.263443932e+00 -3.454085297e+00 3.00 -2.527657692e+00 -3.216090442e+00 -3.413372060e+00 3.02 -2.456754315e+00 -3.167852651e+00 -3.371794946e+00 3.04 -2.380272240e+00 -3.118622476e+00 -3.329301952e+00 3.06 -2.298579911e+00 -3.068281892e+00 -3.285849625e+00 3.08 -2.213105726e+00 -3.016693979e+00 -3.241403139e+00 3.10 -2.126579568e+00 -2.963671238e+00 -3.195902611e+00 3.12 -2.042596655e+00 -2.908984831e+00 -3.149291065e+00 3.14 -1.964467245e+00 -2.852452014e+00 -3.101648609e+00 3.16 -1.893946951e+00 -2.793880550e+00 -3.053088608e+00 3.18 -1.830733547e+00 -2.733066639e+00 -3.003711372e+00 3.20 -1.773021830e+00 -2.669839968e+00 -2.953604596e+00 3.22 -1.718532370e+00 -2.604158190e+00 -2.902854440e+00 3.24 -1.665311740e+00 -2.536305803e+00 -2.851553857e+00 3.26 -1.612065013e+00 -2.467042561e+00 -2.799803346e+00 3.28 -1.558156772e+00 -2.397660789e+00 -2.747705726e+00 3.30 -1.503297759e+00 -2.329869750e+00 -2.695363228e+00 3.32 -1.447181358e+00 -2.265361758e+00 -2.642876383e+00 3.34 -1.389496608e+00 -2.205336789e+00 -2.590342772e+00 3.36 -1.330042611e+00 -2.150116234e+00 -2.537855613e+00 3.38 -1.268908102e+00 -2.099164953e+00 -2.485501975e+00 3.40 -1.206665274e+00 -2.051469431e+00 -2.433360702e+00 3.42 -1.144356182e+00 -2.005934980e+00 -2.381449381e+00 3.44 -1.083138002e+00 -1.961561053e+00 -2.329575074e+00 3.46 -1.028749094e+00 -1.917677498e+00 -2.277563123e+00 3.48 -9.623473034e-01 -1.873946208e+00 -2.225287739e+00 3.50 -9.052922465e-01 -1.830169414e+00 -2.172596606e+00 3.52 -8.687867297e-01 -1.786131888e+00 -2.119301087e+00 3.54 -8.436484743e-01 -1.741580180e+00 -2.065165480e+00 3.56 -8.231120956e-01 -1.696213302e+00 -2.009895138e+00 3.58 -8.037364270e-01 -1.649671808e+00 -1.953122722e+00 3.60 -7.843055540e-01 -1.601528684e+00 -1.894393169e+00 3.62 -7.644381597e-01 -1.551317639e+00 -1.833149165e+00 3.64 -7.437703445e-01 -1.498514543e+00 -1.768721266e+00 3.66 -7.219128959e-01 -1.442508243e+00 -1.700330261e+00 3.68 -6.984616631e-01 -1.382621892e+00 -1.627115212e+00 3.70 -6.730399508e-01 -1.318172087e+00 -1.548207816e+00 3.72 -6.453616038e-01 -1.248599093e+00 -1.462901178e+00 3.74 -6.154229277e-01 -1.173701298e+00 -1.370962250e+00 3.76 -5.835691853e-01 -1.093855753e+00 -1.272910769e+00 3.78 -5.505178130e-01 -1.010288041e+00 -1.170359071e+00 3.80 -5.174632024e-01 -9.252447153e-01 -1.066238330e+00 3.82 -4.858203094e-01 -8.418572101e-01 -9.645750860e-01 3.84 -4.571412309e-01 -7.639478577e-01 -8.698944289e-01 3.86 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