# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--LAMMPS--ipr1 # composition = CoNi # 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 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 2.300101467e+02 2.300101467e+02 nan nan 0.74 nan nan nan nan 2.160246652e+02 2.160246652e+02 nan nan 0.76 nan nan nan nan 2.028303084e+02 2.028303084e+02 nan nan 0.78 nan nan nan nan 1.903840425e+02 1.903840425e+02 nan nan 0.80 nan nan nan nan 1.786451176e+02 1.786451176e+02 nan nan 0.82 nan nan nan nan 1.675749486e+02 1.675749486e+02 nan nan 0.84 2.333404948e+02 2.333404948e+02 nan nan 1.571370018e+02 1.571370018e+02 nan nan 0.86 2.183891631e+02 2.183891631e+02 nan nan 1.472966878e+02 1.472966878e+02 nan nan 0.88 2.043218023e+02 2.043218023e+02 nan nan 1.380212591e+02 1.380212591e+02 nan nan 0.90 1.910883907e+02 1.910883907e+02 nan nan 1.292797143e+02 1.292797143e+02 nan nan 0.92 1.786416543e+02 1.786416543e+02 3.337478818e+02 3.337478818e+02 1.210427061e+02 1.210427061e+02 nan nan 0.94 1.669369192e+02 1.669369192e+02 3.118880999e+02 3.118880999e+02 1.132824550e+02 1.132824550e+02 3.739387859e+02 3.739387859e+02 0.96 1.559319720e+02 1.559319720e+02 2.913607264e+02 2.913607264e+02 1.059726668e+02 1.059726668e+02 3.500580515e+02 3.500580515e+02 0.98 1.455869273e+02 1.455869273e+02 2.720877489e+02 2.720877489e+02 9.908845494e+01 9.908845494e+01 3.275497098e+02 3.275497098e+02 1.00 1.358641026e+02 1.358641026e+02 2.539955981e+02 2.539955981e+02 9.260626638e+01 9.260626638e+01 3.063422806e+02 3.063422806e+02 1.02 1.267278996e+02 1.267278996e+02 2.370149001e+02 2.370149001e+02 8.650381180e+01 8.650381180e+01 2.863678989e+02 2.863678989e+02 1.04 1.181446915e+02 1.181446915e+02 2.210802420e+02 2.210802420e+02 8.075999909e+01 8.075999909e+01 2.675620675e+02 2.675620675e+02 1.06 1.100827165e+02 1.100827165e+02 2.061299515e+02 2.061299515e+02 7.535487045e+01 7.535487045e+01 2.498634314e+02 2.498634314e+02 1.08 1.025119771e+02 1.025119771e+02 1.921058870e+02 1.921058870e+02 7.026954266e+01 7.026954266e+01 2.332135748e+02 2.332135748e+02 1.10 9.540414472e+01 9.540414472e+01 1.789532405e+02 1.789532405e+02 6.548615055e+01 6.548615055e+01 2.175568406e+02 2.175568406e+02 1.12 8.873246859e+01 8.873246859e+01 1.666203507e+02 1.666203507e+02 6.098779337e+01 6.098779337e+01 2.028401714e+02 2.028401714e+02 1.14 8.247169068e+01 8.247169068e+01 1.550585265e+02 1.550585265e+02 5.675848391e+01 5.675848391e+01 1.890129700e+02 1.890129700e+02 1.16 7.659796430e+01 7.659796430e+01 1.442218800e+02 1.442218800e+02 5.278310028e+01 5.278310028e+01 1.760269776e+02 1.760269776e+02 1.18 7.108877737e+01 7.108877737e+01 1.340671694e+02 1.340671694e+02 4.904734025e+01 4.904734025e+01 1.638361669e+02 1.638361669e+02 1.20 6.592287967e+01 6.592287967e+01 1.245536494e+02 1.245536494e+02 4.553767789e+01 4.553767789e+01 1.523966478e+02 1.523966478e+02 1.22 6.108021401e+01 6.108021401e+01 1.156429311e+02 1.156429311e+02 4.224132247e+01 4.224132247e+01 1.416665832e+02 1.416665832e+02 1.24 5.654185106e+01 5.654185106e+01 1.072988487e+02 1.072988487e+02 3.914617957e+01 3.914617957e+01 1.316061129e+02 1.316061129e+02 1.26 5.228992765e+01 5.228992765e+01 9.948733407e+01 9.948733407e+01 3.624081412e+01 3.624081412e+01 1.221772831e+02 1.221772831e+02 1.28 4.830758839e+01 4.830758839e+01 9.217629792e+01 9.217629792e+01 3.351441543e+01 3.351441543e+01 1.133439806e+02 1.133439806e+02 1.30 4.457893040e+01 4.457893040e+01 8.533551795e+01 8.533551795e+01 3.095676401e+01 3.095676401e+01 1.050718691e+02 1.050718691e+02 1.32 4.108895100e+01 4.108895100e+01 7.893653287e+01 7.893653287e+01 2.855820012e+01 2.855820012e+01 9.732832871e+01 9.732832871e+01 1.34 3.782349823e+01 3.782349823e+01 7.295254244e+01 7.295254244e+01 2.630959397e+01 2.630959397e+01 9.008239515e+01 9.008239515e+01 1.36 3.476922400e+01 3.476922400e+01 6.735831310e+01 6.735831310e+01 2.420231747e+01 2.420231747e+01 8.330470053e+01 8.330470053e+01 1.38 3.191353977e+01 3.191353977e+01 6.213008870e+01 6.213008870e+01 2.222821746e+01 2.222821746e+01 7.696741399e+01 7.696741399e+01 1.40 2.924457463e+01 2.924457463e+01 5.724550639e+01 5.724550639e+01 2.037959031e+01 2.037959031e+01 7.104418268e+01 7.104418268e+01 1.42 2.675113561e+01 2.675113561e+01 5.268351708e+01 5.268351708e+01 1.864915791e+01 1.864915791e+01 6.551007279e+01 6.551007279e+01 1.44 2.442267014e+01 2.442267014e+01 4.842431034e+01 4.842431034e+01 1.703004483e+01 1.703004483e+01 6.034151090e+01 6.034151090e+01 1.46 2.224923058e+01 2.224923058e+01 4.444924358e+01 4.444924358e+01 1.551575677e+01 1.551575677e+01 5.551622566e+01 5.551622566e+01 1.48 2.022144061e+01 2.022144061e+01 4.074077510e+01 4.074077510e+01 1.410016004e+01 1.410016004e+01 5.101319008e+01 5.101319008e+01 1.50 1.833046346e+01 1.833046346e+01 3.728240091e+01 3.728240091e+01 1.277746223e+01 1.277746223e+01 4.681256456e+01 4.681256456e+01 1.52 1.656797187e+01 1.656797187e+01 3.405859519e+01 3.405859519e+01 1.154219378e+01 1.154219378e+01 4.289564094e+01 4.289564094e+01 1.54 1.492611969e+01 1.492611969e+01 3.105475390e+01 3.105475390e+01 1.038919058e+01 1.038919058e+01 3.924478760e+01 3.924478760e+01 1.56 1.339751501e+01 1.339751501e+01 2.825714179e+01 2.825714179e+01 9.313577514e+00 9.313577514e+00 3.584339606e+01 3.584339606e+01 1.58 1.197519474e+01 1.197519474e+01 2.565284216e+01 2.565284216e+01 8.310752783e+00 8.310752783e+00 3.267582889e+01 3.267582889e+01 1.60 1.065260059e+01 1.065260059e+01 2.322970967e+01 2.322970967e+01 7.376373141e+00 7.376373141e+00 2.972736939e+01 2.972736939e+01 1.62 9.423556372e+00 9.423556372e+00 2.097632561e+01 2.097632561e+01 6.506339854e+00 6.506339854e+00 2.698417290e+01 2.698417290e+01 1.64 8.282246504e+00 8.282246504e+00 1.888195585e+01 1.888195585e+01 5.696785428e+00 5.696785428e+00 2.443321991e+01 2.443321991e+01 1.66 7.223195742e+00 7.223195742e+00 1.693651113e+01 1.693651113e+01 4.944061030e+00 4.944061030e+00 2.206227103e+01 2.206227103e+01 1.68 6.241249975e+00 6.241249975e+00 1.513050948e+01 1.513050948e+01 4.244724574e+00 4.244724574e+00 1.985982387e+01 1.985982387e+01 1.70 5.331558099e+00 5.331558099e+00 1.345504098e+01 1.345504098e+01 3.595529440e+00 3.595529440e+00 1.781507177e+01 1.781507177e+01 1.72 4.489554874e+00 4.489554874e+00 1.190173433e+01 1.190173433e+01 2.993413794e+00 2.993413794e+00 1.591786439e+01 1.591786439e+01 1.74 3.710944733e+00 3.710944733e+00 1.046272543e+01 1.046272543e+01 2.435490475e+00 2.435490475e+00 1.415867028e+01 1.415867028e+01 1.76 2.991686475e+00 2.991686475e+00 9.130627714e+00 9.130627714e+00 1.919037411e+00 1.919037411e+00 1.252854116e+01 1.252854116e+01 1.78 2.327978803e+00 2.327978803e+00 7.898504157e+00 7.898504157e+00 1.441488563e+00 1.441488563e+00 1.101907805e+01 1.101907805e+01 1.80 1.716246667e+00 1.716246667e+00 6.759840913e+00 6.759840913e+00 1.000425334e+00 1.000425334e+00 9.622399192e+00 9.622399192e+00 1.82 1.153128350e+00 1.153128350e+00 5.708522435e+00 5.708522435e+00 5.935684472e-01 5.935684472e-01 8.331109591e+00 8.331109591e+00 1.84 6.354632807e-01 6.354632807e-01 4.738808031e+00 4.738808031e+00 2.187702568e-01 2.187702568e-01 7.138272228e+00 7.138272228e+00 1.86 1.602805126e-01 1.602805126e-01 3.845309749e+00 3.845309749e+00 -1.259925311e-01 -1.259925311e-01 6.037380840e+00 6.037380840e+00 1.88 -2.752121510e-01 -2.752121510e-01 3.022971543e+00 3.022971543e+00 -4.426257470e-01 -4.426257470e-01 5.022334203e+00 5.022334203e+00 1.90 -6.736384315e-01 -6.736384315e-01 2.267049634e+00 2.267049634e+00 -7.329242755e-01 -7.329242755e-01 4.087411860e+00 4.087411860e+00 1.92 -1.037463275e+00 -1.037463275e+00 1.573093988e+00 1.573093988e+00 -9.985782390e-01 -9.985782390e-01 3.227251216e+00 3.227251216e+00 1.94 -1.369002014e+00 -1.369002014e+00 9.369308809e-01 9.369308809e-01 -1.241179131e+00 -1.241179131e+00 2.436825950e+00 2.436825950e+00 1.96 -1.670429013e+00 -1.670429013e+00 3.546464501e-01 3.546464501e-01 -1.462224170e+00 -1.462224170e+00 1.711425668e+00 1.711425668e+00 1.98 -1.943785839e+00 -1.943785839e+00 -1.774287928e-01 -1.774287928e-01 -1.663122887e+00 -1.663122887e+00 1.046636735e+00 1.046636735e+00 2.00 -2.190988962e+00 -2.190988962e+00 -6.627345572e-01 -6.627345572e-01 -1.845201765e+00 -1.845201765e+00 4.383242289e-01 4.383242289e-01 2.02 -2.413837039e+00 -2.413837039e+00 -1.104494522e+00 -1.104494522e+00 -2.009708506e+00 -2.009708506e+00 -1.173850426e-01 -1.173850426e-01 2.04 -2.614017772e+00 -2.614017772e+00 -1.505729289e+00 -1.505729289e+00 -2.157816648e+00 -2.157816648e+00 -6.241185286e-01 -6.241185286e-01 2.06 -2.793114395e+00 -2.793114395e+00 -1.869268582e+00 -1.869268582e+00 -2.290629742e+00 -2.290629742e+00 -1.085272971e+00 -1.085272971e+00 2.08 -2.952611785e+00 -2.952611785e+00 -2.197762734e+00 -2.197762734e+00 -2.409185302e+00 -2.409185302e+00 -1.504028546e+00 -1.504028546e+00 2.10 -3.093902236e+00 -3.093902236e+00 -2.493693510e+00 -2.493693510e+00 -2.514458548e+00 -2.514458548e+00 -1.883362162e+00 -1.883362162e+00 2.12 -3.218290898e+00 -3.218290898e+00 -2.759384294e+00 -2.759384294e+00 -2.607365933e+00 -2.607365933e+00 -2.226059964e+00 -2.226059964e+00 2.14 -3.327000916e+00 -3.327000916e+00 -2.997009684e+00 -2.997009684e+00 -2.688768481e+00 -2.688768481e+00 -2.534729081e+00 -2.534729081e+00 2.16 -3.421178271e+00 -3.421178271e+00 -3.208604519e+00 -3.208604519e+00 -2.759474952e+00 -2.759474952e+00 -2.811808677e+00 -2.811808677e+00 2.18 -3.501896351e+00 -3.501896351e+00 -3.396072386e+00 -3.396072386e+00 -2.820244816e+00 -2.820244816e+00 -3.059580326e+00 -3.059580326e+00 2.20 -3.570160261e+00 -3.570160261e+00 -3.561193618e+00 -3.561193618e+00 -2.871791077e+00 -2.871791077e+00 -3.280177771e+00 -3.280177771e+00 2.22 -3.626910881e+00 -3.626910881e+00 -3.705632828e+00 -3.705632828e+00 -2.914782938e+00 -2.914782938e+00 -3.475596084e+00 -3.475596084e+00 2.24 -3.673028701e+00 -3.673028701e+00 -3.830945995e+00 -3.830945995e+00 -2.949848315e+00 -2.949848315e+00 -3.647700276e+00 -3.647700276e+00 2.26 -3.709337431e+00 -3.709337431e+00 -3.938587135e+00 -3.938587135e+00 -2.977576220e+00 -2.977576220e+00 -3.798233388e+00 -3.798233388e+00 2.28 -3.736607408e+00 -3.736607408e+00 -4.029914576e+00 -4.029914576e+00 -2.998519005e+00 -2.998519005e+00 -3.928824084e+00 -3.928824084e+00 2.30 -3.755558800e+00 -3.755558800e+00 -4.106196860e+00 -4.106196860e+00 -3.013194496e+00 -3.013194496e+00 -4.040993789e+00 -4.040993789e+00 2.32 -3.766864635e+00 -3.766864635e+00 -4.168618296e+00 -4.168618296e+00 -3.022228933e+00 -3.022228933e+00 -4.136163389e+00 -4.136163389e+00 2.34 -3.771153648e+00 -3.771153648e+00 -4.218284183e+00 -4.218284183e+00 -3.027107742e+00 -3.027107742e+00 -4.215659527e+00 -4.215659527e+00 2.36 -3.769012968e+00 -3.769012968e+00 -4.256225722e+00 -4.256225722e+00 -3.026453754e+00 -3.026453754e+00 -4.280720513e+00 -4.280720513e+00 2.38 -3.760990647e+00 -3.760990647e+00 -4.283404637e+00 -4.283404637e+00 -3.020579276e+00 -3.020579276e+00 -4.332501872e+00 -4.332501872e+00 2.40 -3.747598043e+00 -3.747598043e+00 -4.300717513e+00 -4.300717513e+00 -3.010573523e+00 -3.010573523e+00 -4.372081556e+00 -4.372081556e+00 2.42 -3.729312066e+00 -3.729312066e+00 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