# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Deluigi-O-R-Pasianot-R-C-Valencia-F-J-et-al--Fe-Ni-Cr-Co-Cu # implementation = 2021--Deluigi-O-R--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 # composition = CoCrCu2 # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 -1.910850514e+02 -1.910850514e+02 1.04 -1.862765666e+02 -1.862765666e+02 1.06 -1.808880282e+02 -1.808880282e+02 1.08 -1.756818345e+02 -1.756818345e+02 1.10 -1.703711623e+02 -1.703711623e+02 1.12 -1.641485957e+02 -1.641485957e+02 1.14 -1.570701094e+02 -1.570701094e+02 1.16 -1.495692740e+02 -1.495692740e+02 1.18 -1.426158891e+02 -1.426158891e+02 1.20 -1.374146759e+02 -1.374146759e+02 1.22 -1.339657370e+02 -1.339657370e+02 1.24 -1.311512253e+02 -1.311512253e+02 1.26 -1.282323924e+02 -1.282323924e+02 1.28 -1.253028609e+02 -1.253028609e+02 1.30 -1.223979839e+02 -1.223979839e+02 1.32 -1.191514953e+02 -1.191514953e+02 1.34 -1.152747238e+02 -1.152747238e+02 1.36 -1.110984009e+02 -1.110984009e+02 1.38 -1.072227957e+02 -1.072227957e+02 1.40 -1.038334147e+02 -1.038334147e+02 1.42 -1.005382784e+02 -1.005382784e+02 1.44 -9.687380050e+01 -9.687380050e+01 1.46 -9.265119898e+01 -9.265119898e+01 1.48 -8.798817550e+01 -8.798817550e+01 1.50 -8.312479108e+01 -8.312479108e+01 1.52 -7.826855681e+01 -7.826855681e+01 1.54 -7.347686818e+01 -7.347686818e+01 1.56 -6.855048314e+01 -6.855048314e+01 1.58 -6.309037851e+01 -6.309037851e+01 1.60 -5.677755706e+01 -5.677755706e+01 1.62 -4.968975356e+01 -4.968975356e+01 1.64 -4.227213473e+01 -4.227213473e+01 1.66 -3.501583735e+01 -3.501583735e+01 1.68 -2.820298130e+01 -2.820298130e+01 1.70 -2.192715072e+01 -2.192715072e+01 1.72 -1.626317194e+01 -1.626317194e+01 1.74 -1.130222123e+01 -1.130222123e+01 1.76 -7.133282155e+00 -7.133282155e+00 1.78 -4.162132907e+00 -4.162132907e+00 1.80 -2.285812219e+00 -2.285812219e+00 1.82 -1.073921957e+00 -1.073921957e+00 1.84 -2.950053709e-01 -2.950053709e-01 1.86 1.555868616e-01 1.555868616e-01 1.88 3.467530219e-01 3.467530219e-01 1.90 3.499265792e-01 3.499265792e-01 1.92 2.335273723e-01 2.335273723e-01 1.94 4.542482861e-02 4.542482861e-02 1.96 -1.888574078e-01 -1.888574078e-01 1.98 -4.560096343e-01 -4.560096343e-01 2.00 -7.475576084e-01 -7.475576084e-01 2.02 -1.057060556e+00 -1.057060556e+00 2.04 -1.377610537e+00 -1.377610537e+00 2.06 -1.702661907e+00 -1.702661907e+00 2.08 -2.024922601e+00 -2.024922601e+00 2.10 -2.335150206e+00 -2.335150206e+00 2.12 -2.622454057e+00 -2.622454057e+00 2.14 -2.876523908e+00 -2.876523908e+00 2.16 -3.090238704e+00 -3.090238704e+00 2.18 -3.261358332e+00 -3.261358332e+00 2.20 -3.391987014e+00 -3.391987014e+00 2.22 -3.487187255e+00 -3.487187255e+00 2.24 -3.553147315e+00 -3.553147315e+00 2.26 -3.594733119e+00 -3.594733119e+00 2.28 -3.619733629e+00 -3.619733629e+00 2.30 -3.637597369e+00 -3.637597369e+00 2.32 -3.655678731e+00 -3.655678731e+00 2.34 -3.676885545e+00 -3.676885545e+00 2.36 -3.700802732e+00 -3.700802732e+00 2.38 -3.726160565e+00 -3.726160565e+00 2.40 -3.750984472e+00 -3.750984472e+00 2.42 -3.772621700e+00 -3.772621700e+00 2.44 -3.789068026e+00 -3.789068026e+00 2.46 -3.799122893e+00 -3.799122893e+00 2.48 -3.802782717e+00 -3.802782717e+00 2.50 -3.800643335e+00 -3.800643335e+00 2.52 -3.793039771e+00 -3.793039771e+00 2.54 -3.780224636e+00 -3.780224636e+00 2.56 -3.762527366e+00 -3.762527366e+00 2.58 -3.740393891e+00 -3.740393891e+00 2.60 -3.714526843e+00 -3.714526843e+00 2.62 -3.685717913e+00 -3.685717913e+00 2.64 -3.654801205e+00 -3.654801205e+00 2.66 -3.622530346e+00 -3.622530346e+00 2.68 -3.589340904e+00 -3.589340904e+00 2.70 -3.555418176e+00 -3.555418176e+00 2.72 -3.520776177e+00 -3.520776177e+00 2.74 -3.485280470e+00 -3.485280470e+00 2.76 -3.448703789e+00 -3.448703789e+00 2.78 -3.410737050e+00 -3.410737050e+00 2.80 -3.370922758e+00 -3.370922758e+00 2.82 -3.328690762e+00 -3.328690762e+00 2.84 -3.283455292e+00 -3.283455292e+00 2.86 -3.234869738e+00 -3.234869738e+00 2.88 -3.182857127e+00 -3.182857127e+00 2.90 -3.127181448e+00 -3.127181448e+00 2.92 -3.067837156e+00 -3.067837156e+00 2.94 -3.004982643e+00 -3.004982643e+00 2.96 -2.938922864e+00 -2.938922864e+00 2.98 -2.870058037e+00 -2.870058037e+00 3.00 -2.798734267e+00 -2.798734267e+00 3.02 -2.725341735e+00 -2.725341735e+00 3.04 -2.650343326e+00 -2.650343326e+00 3.06 -2.574499386e+00 -2.574499386e+00 3.08 -2.498864338e+00 -2.498864338e+00 3.10 -2.424397178e+00 -2.424397178e+00 3.12 -2.352089503e+00 -2.352089503e+00 3.14 -2.282953429e+00 -2.282953429e+00 3.16 -2.217726368e+00 -2.217726368e+00 3.18 -2.156986953e+00 -2.156986953e+00 3.20 -2.101002271e+00 -2.101002271e+00 3.22 -2.049615324e+00 -2.049615324e+00 3.24 -2.002300199e+00 -2.002300199e+00 3.26 -1.958205303e+00 -1.958205303e+00 3.28 -1.916224306e+00 -1.916224306e+00 3.30 -1.875122371e+00 -1.875122371e+00 3.32 -1.833704247e+00 -1.833704247e+00 3.34 -1.790992560e+00 -1.790992560e+00 3.36 -1.746419596e+00 -1.746419596e+00 3.38 -1.699899418e+00 -1.699899418e+00 3.40 -1.651750109e+00 -1.651750109e+00 3.42 -1.602571699e+00 -1.602571699e+00 3.44 -1.553104024e+00 -1.553104024e+00 3.46 -1.504072159e+00 -1.504072159e+00 3.48 -1.456064411e+00 -1.456064411e+00 3.50 -1.409463409e+00 -1.409463409e+00 3.52 -1.364429730e+00 -1.364429730e+00 3.54 -1.320926420e+00 -1.320926420e+00 3.56 -1.278770833e+00 -1.278770833e+00 3.58 -1.237764114e+00 -1.237764114e+00 3.60 -1.197792036e+00 -1.197792036e+00 3.62 -1.158742748e+00 -1.158742748e+00 3.64 -1.120503918e+00 -1.120503918e+00 3.66 -1.082991574e+00 -1.082991574e+00 3.68 -1.046127843e+00 -1.046127843e+00 3.70 -1.009830356e+00 -1.009830356e+00 3.72 -9.740124294e-01 -9.740124294e-01 3.74 -9.385836680e-01 -9.385836680e-01 3.76 -9.034502419e-01 -9.034502419e-01 3.78 -8.685149085e-01 -8.685149085e-01 3.80 -8.336770887e-01 -8.336770887e-01 3.82 -7.988326743e-01 -7.988326743e-01 3.84 -7.638739524e-01 -7.638739524e-01 3.86 -7.287010903e-01 -7.287010903e-01 3.88 -6.933154990e-01 -6.933154990e-01 3.90 -6.577740351e-01 -6.577740351e-01 3.92 -6.221375693e-01 -6.221375693e-01 3.94 -5.864621982e-01 -5.864621982e-01 3.96 -5.507922466e-01 -5.507922466e-01 3.98 -5.151726228e-01 -5.151726228e-01 4.00 -4.796504626e-01 -4.796504626e-01 4.02 -4.442752206e-01 -4.442752206e-01 4.04 -4.090990764e-01 -4.090990764e-01 4.06 -3.741765376e-01 -3.741765376e-01 4.08 -3.395650484e-01 -3.395650484e-01 4.10 -3.055193317e-01 -3.055193317e-01 4.12 -2.731932572e-01 -2.731932572e-01 4.14 -2.436864206e-01 -2.436864206e-01 4.16 -2.177094425e-01 -2.177094425e-01 4.18 -1.956196733e-01 -1.956196733e-01 4.20 -1.774557005e-01 -1.774557005e-01 4.22 -1.629966379e-01 -1.629966379e-01 4.24 -1.517790272e-01 -1.517790272e-01 4.26 -1.431298458e-01 -1.431298458e-01 4.28 -1.362160597e-01 -1.362160597e-01 4.30 -1.300991935e-01 -1.300991935e-01 4.32 -1.237947428e-01 -1.237947428e-01 4.34 -1.163358581e-01 -1.163358581e-01 4.36 -1.068389809e-01 -1.068389809e-01 4.38 -9.456941231e-02 -9.456941231e-02 4.40 -7.900403774e-02 -7.900403774e-02 4.42 -6.000754876e-02 -6.000754876e-02 4.44 -3.885459097e-02 -3.885459097e-02 4.46 -1.720155077e-02 -1.720155077e-02 4.48 3.674052803e-03 3.674052803e-03 4.50 2.225358967e-02 2.225358967e-02 4.52 3.681089217e-02 3.681089217e-02 4.54 4.554300944e-02 4.554300944e-02 4.56 4.682656838e-02 4.682656838e-02 4.58 3.941536950e-02 3.941536950e-02 4.60 2.256708899e-02 2.256708899e-02 4.62 -3.899555586e-03 -3.899555586e-03 4.64 -3.963107401e-02 -3.963107401e-02 4.66 -8.384131491e-02 -8.384131491e-02 4.68 -1.354599217e-01 -1.354599217e-01 4.70 -1.932853239e-01 -1.932853239e-01 4.72 -2.561029640e-01 -2.561029640e-01 4.74 -3.227445392e-01 -3.227445392e-01 4.76 -3.920923083e-01 -3.920923083e-01 4.78 -4.630363031e-01 -4.630363031e-01 4.80 -5.344289498e-01 -5.344289498e-01 4.82 -6.050529402e-01 -6.050529402e-01 4.84 -6.735974740e-01 -6.735974740e-01 4.86 -7.386522756e-01 -7.386522756e-01 4.88 -7.987177417e-01 -7.987177417e-01 4.90 -8.522366792e-01 -8.522366792e-01 4.92 -8.976372111e-01 -8.976372111e-01 4.94 -9.333962486e-01 -9.333962486e-01 4.96 -9.581063239e-01 -9.581063239e-01 4.98 -9.705477020e-01 -9.705477020e-01 5.00 -9.697605970e-01 -9.697605970e-01 5.02 -9.551135623e-01 -9.551135623e-01 5.04 -9.263769263e-01 -9.263769263e-01 5.06 -8.838547239e-01 -8.838547239e-01 5.08 -8.283818840e-01 -8.283818840e-01 5.10 -7.612876371e-01 -7.612876371e-01 5.12 -6.843919041e-01 -6.843919041e-01 5.14 -5.999755439e-01 -5.999755439e-01 5.16 -5.107189321e-01 -5.107189321e-01 5.18 -4.196043809e-01 -4.196043809e-01 5.20 -3.297750935e-01 -3.297750935e-01 5.22 -2.443964137e-01 -2.443964137e-01 5.24 -1.665533533e-01 -1.665533533e-01 5.26 -9.880194915e-02 -9.880194915e-02 5.28 -4.289922765e-02 -4.289922765e-02 5.30 3.156024520e-04 3.156024520e-04 5.32 3.095276394e-02 3.095276394e-02 5.34 4.999702997e-02 4.999702997e-02 5.36 5.913079206e-02 5.913079206e-02 5.38 6.047792057e-02 6.047792057e-02 5.40 5.631315829e-02 5.631315829e-02 5.42 4.878921397e-02 4.878921397e-02 5.44 3.972964366e-02 3.972964366e-02 5.46 3.051483574e-02 3.051483574e-02 5.48 2.206279925e-02 2.206279925e-02 5.50 1.488228450e-02 1.488228450e-02 5.52 9.165456270e-03 9.165456270e-03 5.54 4.889446143e-03 4.889446143e-03 5.56 1.904475964e-03 1.904475964e-03 5.58 -2.993810445e-06 -2.993810445e-06 5.60 -1.066864883e-03 -1.066864883e-03 5.62 -1.513718876e-03 -1.513718876e-03 5.64 -1.546556795e-03 -1.546556795e-03 5.66 -1.335626771e-03 -1.335626771e-03 5.68 -1.014546853e-03 -1.014546853e-03 5.70 -6.798436201e-04 -6.798436201e-04 5.72 -3.932996440e-04 -3.932996440e-04 5.74 -1.858825283e-04 -1.858825283e-04 5.76 -6.301360843e-05 -6.301360843e-05 5.78 -1.036218493e-05 -1.036218493e-05 5.80 -4.904615104e-08 -4.904615104e-08 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00