# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Daramola-A-Bonny-G-Adjanor-G-et-al--Fe-Ni-Cr-Mn # implementation = 2022--Daramola-A--Fe-Ni-Cr-Mn--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 2024-11-27 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 nan nan nan nan 0.78 nan nan nan nan 5.436421126e+04 5.436421126e+04 nan nan 0.80 nan nan nan nan 4.904552976e+04 4.904552976e+04 nan nan 0.82 nan nan nan nan 4.428578282e+04 4.428578282e+04 nan nan 0.84 nan nan nan nan 4.000620548e+04 4.000620548e+04 nan nan 0.86 nan nan nan nan 3.614431746e+04 3.614431746e+04 nan nan 0.88 nan nan nan nan 3.265233390e+04 3.265233390e+04 nan nan 0.90 5.190141325e+04 5.190141325e+04 nan nan 2.951551825e+04 2.951551825e+04 nan nan 0.92 4.733341187e+04 4.733341187e+04 nan nan 2.669536632e+04 2.669536632e+04 nan nan 0.94 4.319435815e+04 4.319435815e+04 nan nan 2.413861042e+04 2.413861042e+04 nan nan 0.96 3.942763896e+04 3.942763896e+04 nan nan 2.181636095e+04 2.181636095e+04 nan nan 0.98 3.599049648e+04 3.599049648e+04 nan nan 1.970588290e+04 1.970588290e+04 nan nan 1.00 3.284281932e+04 3.284281932e+04 4.712844046e+04 4.712844046e+04 1.778160513e+04 1.778160513e+04 5.058399722e+04 5.058399722e+04 1.02 2.996341664e+04 2.996341664e+04 4.327253794e+04 4.327253794e+04 1.602096049e+04 1.602096049e+04 4.650239229e+04 4.650239229e+04 1.04 2.734670202e+04 2.734670202e+04 3.974101052e+04 3.974101052e+04 1.440943474e+04 1.440943474e+04 4.275827339e+04 4.275827339e+04 1.06 2.496382425e+04 2.496382425e+04 3.650441774e+04 3.650441774e+04 1.294202420e+04 1.294202420e+04 3.931843597e+04 3.931843597e+04 1.08 2.277864202e+04 2.277864202e+04 3.353313212e+04 3.353313212e+04 1.160640932e+04 1.160640932e+04 3.615981136e+04 3.615981136e+04 1.10 2.077069286e+04 2.077069286e+04 3.080031205e+04 3.080031205e+04 1.038327095e+04 1.038327095e+04 3.326316674e+04 3.326316674e+04 1.12 1.892559416e+04 1.892559416e+04 2.829228322e+04 2.829228322e+04 9.259005475e+03 9.259005475e+03 3.059959091e+04 3.059959091e+04 1.14 1.722726851e+04 1.722726851e+04 2.598843676e+04 2.598843676e+04 8.223660309e+03 8.223660309e+03 2.814592795e+04 2.814592795e+04 1.16 1.565940996e+04 1.565940996e+04 2.386376488e+04 2.386376488e+04 7.269729184e+03 7.269729184e+03 2.588292032e+04 2.588292032e+04 1.18 1.420906153e+04 1.420906153e+04 2.190278066e+04 2.190278066e+04 6.392964473e+03 6.392964473e+03 2.379301062e+04 2.379301062e+04 1.20 1.286843705e+04 1.286843705e+04 2.009225331e+04 2.009225331e+04 5.587945689e+03 5.587945689e+03 2.186200696e+04 2.186200696e+04 1.22 1.163433105e+04 1.163433105e+04 1.841690166e+04 1.841690166e+04 4.845874449e+03 4.845874449e+03 2.007520164e+04 2.007520164e+04 1.24 1.049987937e+04 1.049987937e+04 1.686465538e+04 1.686465538e+04 4.159891471e+03 4.159891471e+03 1.842040714e+04 1.842040714e+04 1.26 9.452419721e+03 9.452419721e+03 1.542453428e+04 1.542453428e+04 3.524524184e+03 3.524524184e+03 1.688765381e+04 1.688765381e+04 1.28 8.481451185e+03 8.481451185e+03 1.408607109e+04 1.408607109e+04 2.934575951e+03 2.934575951e+03 1.546523574e+04 1.546523574e+04 1.30 7.579768929e+03 7.579768929e+03 1.284018844e+04 1.284018844e+04 2.385381674e+03 2.385381674e+03 1.414314317e+04 1.414314317e+04 1.32 6.741667773e+03 6.741667773e+03 1.167907499e+04 1.167907499e+04 1.873893694e+03 1.873893694e+03 1.291518228e+04 1.291518228e+04 1.34 5.963206734e+03 5.963206734e+03 1.059788028e+04 1.059788028e+04 1.425140512e+03 1.425140512e+03 1.177451520e+04 1.177451520e+04 1.36 5.241571920e+03 5.241571920e+03 9.594632692e+03 9.594632692e+03 1.086122833e+03 1.086122833e+03 1.071239113e+04 1.071239113e+04 1.38 4.573420307e+03 4.573420307e+03 8.665721083e+03 8.665721083e+03 8.329732650e+02 8.329732650e+02 9.720756306e+03 9.720756306e+03 1.40 3.953108540e+03 3.953108540e+03 7.802193992e+03 7.802193992e+03 6.418844815e+02 6.418844815e+02 8.794008561e+03 8.794008561e+03 1.42 3.375165509e+03 3.375165509e+03 6.995208802e+03 6.995208802e+03 4.959207389e+02 4.959207389e+02 7.929662357e+03 7.929662357e+03 1.44 2.835687388e+03 2.835687388e+03 6.239341677e+03 6.239341677e+03 3.839419097e+02 3.839419097e+02 7.126145682e+03 7.126145682e+03 1.46 2.331445313e+03 2.331445313e+03 5.531540626e+03 5.531540626e+03 2.978791824e+02 2.978791824e+02 6.379052517e+03 6.379052517e+03 1.48 1.859761073e+03 1.859761073e+03 4.871224650e+03 4.871224650e+03 2.315672242e+02 2.315672242e+02 5.681949144e+03 5.681949144e+03 1.50 1.440056655e+03 1.440056655e+03 4.258718658e+03 4.258718658e+03 1.803552510e+02 1.803552510e+02 5.029508597e+03 5.029508597e+03 1.52 1.112307066e+03 1.112307066e+03 3.690593083e+03 3.690593083e+03 1.407256533e+02 1.407256533e+02 4.418255711e+03 4.418255711e+03 1.54 8.587631799e+02 8.587631799e+02 3.160844842e+03 3.160844842e+03 1.099901959e+02 1.099901959e+02 3.845939706e+03 3.845939706e+03 1.56 6.638386168e+02 6.638386168e+02 2.664737724e+03 2.664737724e+03 8.608802558e+01 8.608802558e+01 3.310830715e+03 3.310830715e+03 1.58 5.150499704e+02 5.150499704e+02 2.199478149e+03 2.199478149e+03 6.745359640e+01 6.745359640e+01 2.810243075e+03 2.810243075e+03 1.60 4.011457874e+02 4.011457874e+02 1.763823327e+03 1.763823327e+03 5.290458473e+01 5.290458473e+01 2.340750875e+03 2.340750875e+03 1.62 3.130187720e+02 3.130187720e+02 1.385468076e+03 1.385468076e+03 4.152389477e+01 4.152389477e+01 1.899734152e+03 1.899734152e+03 1.64 2.443423555e+02 2.443423555e+02 1.088547932e+03 1.088547932e+03 3.260341907e+01 3.260341907e+01 1.499933635e+03 1.499933635e+03 1.66 1.907197502e+02 1.907197502e+02 8.558287218e+02 8.558287218e+02 2.560794230e+01 2.560794230e+01 1.181931746e+03 1.181931746e+03 1.68 1.487914155e+02 1.487914155e+02 6.735179414e+02 6.735179414e+02 2.010986328e+01 2.010986328e+01 9.325162683e+02 9.325162683e+02 1.70 1.159678285e+02 1.159678285e+02 5.304398442e+02 5.304398442e+02 1.576152252e+01 1.576152252e+01 7.362810607e+02 7.362810607e+02 1.72 9.026128007e+01 9.026128007e+01 4.178220487e+02 4.178220487e+02 1.229736935e+01 1.229736935e+01 5.813703338e+02 5.813703338e+02 1.74 7.011780747e+01 7.011780747e+01 3.289833776e+02 3.289833776e+02 9.522675596e+00 9.522675596e+00 4.588719359e+02 4.588719359e+02 1.76 5.431591194e+01 5.431591194e+01 2.588203936e+02 2.588203936e+02 7.293169296e+00 7.293169296e+00 3.619768215e+02 3.619768215e+02 1.78 4.190676100e+01 4.190676100e+01 2.033706684e+02 2.033706684e+02 5.497738369e+00 5.497738369e+00 2.853109650e+02 2.853109650e+02 1.80 3.216262680e+01 3.216262680e+01 1.595461319e+02 1.595461319e+02 4.050405535e+00 4.050405535e+00 2.246146860e+02 2.246146860e+02 1.82 2.452194692e+01 2.452194692e+01 1.249331934e+02 1.249331934e+02 2.884290914e+00 2.884290914e+00 1.765702371e+02 1.765702371e+02 1.84 1.853550631e+01 1.853550631e+01 9.759712690e+01 9.759712690e+01 1.946476377e+00 1.946476377e+00 1.385842127e+02 1.385842127e+02 1.86 1.384490970e+01 1.384490970e+01 7.599290913e+01 7.599290913e+01 1.193371068e+00 1.193371068e+00 1.085892959e+02 1.085892959e+02 1.88 1.017430330e+01 1.017430330e+01 5.893117490e+01 5.893117490e+01 5.898270022e-01 5.898270022e-01 8.492488191e+01 8.492488191e+01 1.90 7.309958042e+00 7.309958042e+00 4.549793785e+01 4.549793785e+01 1.075279885e-01 1.075279885e-01 6.627586412e+01 6.627586412e+01 1.92 5.079466718e+00 5.079466718e+00 3.496360033e+01 3.496360033e+01 -2.770967543e-01 -2.770967543e-01 5.160481119e+01 5.160481119e+01 1.94 3.339975582e+00 3.339975582e+00 2.671768124e+01 2.671768124e+01 -5.842679208e-01 -5.842679208e-01 4.006512407e+01 4.006512407e+01 1.96 1.976547133e+00 1.976547133e+00 2.025163443e+01 2.025163443e+01 -8.310934638e-01 -8.310934638e-01 3.096387270e+01 3.096387270e+01 1.98 9.006110183e-01 9.006110183e-01 1.516486342e+01 1.516486342e+01 -1.032583200e+00 -1.032583200e+00 2.375930080e+01 2.375930080e+01 2.00 4.383161271e-02 4.383161271e-02 1.115278305e+01 1.115278305e+01 -1.202112982e+00 -1.202112982e+00 1.803899516e+01 1.803899516e+01 2.02 -6.456418402e-01 -6.456418402e-01 7.982041177e+00 7.982041177e+00 -1.350428109e+00 -1.350428109e+00 1.348549190e+01 1.348549190e+01 2.04 -1.203260132e+00 -1.203260132e+00 5.473480425e+00 5.473480425e+00 -1.483247194e+00 -1.483247194e+00 9.855801804e+00 9.855801804e+00 2.06 -1.655321214e+00 -1.655321214e+00 3.485793315e+00 3.485793315e+00 -1.604461259e+00 -1.604461259e+00 6.961566168e+00 6.961566168e+00 2.08 -2.022181223e+00 -2.022181223e+00 1.907379157e+00 1.907379157e+00 -1.717049728e+00 -1.717049728e+00 4.655492775e+00 4.655492775e+00 2.10 -2.319456250e+00 -2.319456250e+00 6.506443243e-01 6.506443243e-01 -1.823097839e+00 -1.823097839e+00 2.820078871e+00 2.820078871e+00 2.12 -2.558768559e+00 -2.558768559e+00 -3.518069713e-01 -3.518069713e-01 -1.923212865e+00 -1.923212865e+00 1.360807164e+00 1.360807164e+00 2.14 -2.749837232e+00 -2.749837232e+00 -1.152331960e+00 -1.152331960e+00 -2.017338049e+00 -2.017338049e+00 2.029387363e-01 2.029387363e-01 2.16 -2.900797200e+00 -2.900797200e+00 -1.791540208e+00 -1.791540208e+00 -2.104908192e+00 -2.104908192e+00 -7.122858134e-01 -7.122858134e-01 2.18 -3.018294133e+00 -3.018294133e+00 -2.301773198e+00 -2.301773198e+00 -2.185108204e+00 -2.185108204e+00 -1.431905696e+00 -1.431905696e+00 2.20 -3.107859496e+00 -3.107859496e+00 -2.708432798e+00 -2.708432798e+00 -2.256956684e+00 -2.256956684e+00 -1.994690398e+00 -1.994690398e+00 2.22 -3.174406220e+00 -3.174406220e+00 -3.030813530e+00 -3.030813530e+00 -2.319330714e+00 -2.319330714e+00 -2.433373041e+00 -2.433373041e+00 2.24 -3.222372250e+00 -3.222372250e+00 -3.283509682e+00 -3.283509682e+00 -2.371023979e+00 -2.371023979e+00 -2.775987470e+00 -2.775987470e+00 2.26 -3.255454847e+00 -3.255454847e+00 -3.477869818e+00 -3.477869818e+00 -2.411047339e+00 -2.411047339e+00 -3.045901721e+00 -3.045901721e+00 2.28 -3.276826774e+00 -3.276826774e+00 -3.623358355e+00 -3.623358355e+00 -2.439116167e+00 -2.439116167e+00 -3.260801891e+00 -3.260801891e+00 2.30 -3.289357389e+00 -3.289357389e+00 -3.728954089e+00 -3.728954089e+00 -2.456406632e+00 -2.456406632e+00 -3.432993234e+00 -3.432993234e+00 2.32 -3.295448540e+00 -3.295448540e+00 -3.804251467e+00 -3.804251467e+00 -2.466047315e+00 -2.466047315e+00 -3.571304737e+00 -3.571304737e+00 2.34 -3.297169294e+00 -3.297169294e+00 -3.859504463e+00 -3.859504463e+00 -2.472657904e+00 -2.472657904e+00 -3.682676013e+00 -3.682676013e+00 2.36 -3.296369553e+00 -3.296369553e+00 -3.903317048e+00 -3.903317048e+00 -2.480145355e+00 -2.480145355e+00 -3.772673291e+00 -3.772673291e+00 2.38 -3.294170313e+00 -3.294170313e+00 -3.939987730e+00 -3.939987730e+00 -2.489448929e+00 -2.489448929e+00 -3.845296477e+00 -3.845296477e+00 2.40 -3.291238416e+00 -3.291238416e+00 -3.969837644e+00 -3.969837644e+00 -2.498740776e+00 -2.498740776e+00 -3.903253097e+00 -3.903253097e+00 2.42 -3.287981744e+00 -3.287981744e+00 -3.991785375e+00 -3.991785375e+00 -2.505439685e+00 -2.505439685e+00 -3.948570091e+00 -3.948570091e+00 2.44 -3.284046069e+00 -3.284046069e+00 -4.005224815e+00 -4.005224815e+00 -2.507822844e+00 -2.507822844e+00 -3.982620414e+00 -3.982620414e+00 2.46 -3.278789995e+00 -3.278789995e+00 -4.010322692e+00 -4.010322692e+00 -2.505387094e+00 -2.505387094e+00 -4.006206970e+00 -4.006206970e+00 2.48 -3.271558388e+00 -3.271558388e+00 -4.007732855e+00 -4.007732855e+00 -2.498381488e+00 -2.498381488e+00 -4.019826535e+00 -4.019826535e+00 2.50 -3.261670947e+00 -3.261670947e+00 -3.998080510e+00 -3.998080510e+00 -2.487139366e+00 -2.487139366e+00 -4.023854529e+00 -4.023854529e+00 2.52 -3.248404839e+00 -3.248404839e+00 -3.981912822e+00 -3.981912822e+00 -2.471997769e+00 -2.471997769e+00 -4.018852878e+00 -4.018852878e+00 2.54 -3.230985664e+00 -3.230985664e+00 -3.959725506e+00 -3.959725506e+00 -2.453299092e+00 -2.453299092e+00 -4.005433179e+00 -4.005433179e+00 2.56 -3.208611642e+00 -3.208611642e+00 -3.931974845e+00 -3.931974845e+00 -2.431390363e+00 -2.431390363e+00 -3.984471582e+00 -3.984471582e+00 2.58 -3.180547996e+00 -3.180547996e+00 -3.898991193e+00 -3.898991193e+00 -2.406622556e+00 -2.406622556e+00 -3.957198625e+00 -3.957198625e+00 2.60 -3.146161907e+00 -3.146161907e+00 -3.861071509e+00 -3.861071509e+00 -2.379349920e+00 -2.379349920e+00 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