# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Jang-H-S-Seol-D-Lee-B-J--Mg-Zn-Ca # implementation = 2019--Jang-H-S--Mg-Zn-Ca--LAMMPS--ipr1 # composition = CaMg # 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 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 nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan 9.229295606e+01 9.229295606e+01 nan nan 0.90 nan nan nan nan 8.872989615e+01 8.872989615e+01 nan nan 0.92 nan nan nan nan 8.528765733e+01 8.528765733e+01 nan nan 0.94 nan nan nan nan 8.196267292e+01 8.196267292e+01 nan nan 0.96 nan nan nan nan 7.875146012e+01 7.875146012e+01 nan nan 0.98 nan nan nan nan 7.565061907e+01 7.565061907e+01 nan nan 1.00 nan nan nan nan 7.265683188e+01 7.265683188e+01 nan nan 1.02 nan nan nan nan 6.976686157e+01 6.976686157e+01 nan nan 1.04 1.249085697e+02 1.249085697e+02 nan nan 6.697755109e+01 6.697755109e+01 nan nan 1.06 1.195542195e+02 1.195542195e+02 nan nan 6.428582210e+01 6.428582210e+01 nan nan 1.08 1.144118832e+02 1.144118832e+02 nan nan 6.168867391e+01 6.168867391e+01 nan nan 1.10 1.094735591e+02 1.094735591e+02 nan nan 5.918318226e+01 5.918318226e+01 nan nan 1.12 1.047315376e+02 1.047315376e+02 1.862372063e+02 1.862372063e+02 5.676649814e+01 5.676649814e+01 nan nan 1.14 1.001783915e+02 1.001783915e+02 1.783120773e+02 1.783120773e+02 5.443584654e+01 5.443584654e+01 1.786731842e+02 1.786731842e+02 1.16 9.580696518e+01 9.580696518e+01 1.706942733e+02 1.706942733e+02 5.218852522e+01 5.218852522e+01 1.713595516e+02 1.713595516e+02 1.18 9.161036539e+01 9.161036539e+01 1.633727670e+02 1.633727670e+02 5.002190344e+01 5.002190344e+01 1.643156654e+02 1.643156654e+02 1.20 8.758195168e+01 8.758195168e+01 1.563368939e+02 1.563368939e+02 4.793342066e+01 4.793342066e+01 1.575325064e+02 1.575325064e+02 1.22 8.371532734e+01 8.371532734e+01 1.495763411e+02 1.495763411e+02 4.592058529e+01 4.592058529e+01 1.510013196e+02 1.510013196e+02 1.24 8.000433071e+01 8.000433071e+01 1.430811376e+02 1.430811376e+02 4.398097336e+01 4.398097336e+01 1.447136083e+02 1.447136083e+02 1.26 7.644302674e+01 7.644302674e+01 1.368416441e+02 1.368416441e+02 4.211222724e+01 4.211222724e+01 1.386611281e+02 1.386611281e+02 1.28 7.302569885e+01 7.302569885e+01 1.308485433e+02 1.308485433e+02 4.031205428e+01 4.031205428e+01 1.328358815e+02 1.328358815e+02 1.30 6.974684108e+01 6.974684108e+01 1.250928304e+02 1.250928304e+02 3.857822556e+01 3.857822556e+01 1.272301116e+02 1.272301116e+02 1.32 6.660115057e+01 6.660115057e+01 1.195658040e+02 1.195658040e+02 3.690857457e+01 3.690857457e+01 1.218362963e+02 1.218362963e+02 1.34 6.358352018e+01 6.358352018e+01 1.142590567e+02 1.142590567e+02 3.530099586e+01 3.530099586e+01 1.166471431e+02 1.166471431e+02 1.36 6.068903153e+01 6.068903153e+01 1.091644664e+02 1.091644664e+02 3.375344379e+01 3.375344379e+01 1.116555832e+02 1.116555832e+02 1.38 5.791294813e+01 5.791294813e+01 1.042741876e+02 1.042741876e+02 3.226393120e+01 3.226393120e+01 1.068547655e+02 1.068547655e+02 1.40 5.525070891e+01 5.525070891e+01 9.958064284e+01 9.958064284e+01 3.083052812e+01 3.083052812e+01 1.022380518e+02 1.022380518e+02 1.42 5.269792180e+01 5.269792180e+01 9.507651480e+01 9.507651480e+01 2.945136053e+01 2.945136053e+01 9.779901082e+01 9.779901082e+01 1.44 5.025035771e+01 5.025035771e+01 9.075473790e+01 9.075473790e+01 2.812460902e+01 2.812460902e+01 9.353141300e+01 9.353141300e+01 1.46 4.790394461e+01 4.790394461e+01 8.660849066e+01 8.660849066e+01 2.684850761e+01 2.684850761e+01 8.942922525e+01 8.942922525e+01 1.48 4.565476186e+01 4.565476186e+01 8.263118805e+01 8.263118805e+01 2.562134244e+01 2.562134244e+01 8.548660570e+01 8.548660570e+01 1.50 4.349903473e+01 4.349903473e+01 7.881647401e+01 7.881647401e+01 2.444145054e+01 2.444145054e+01 8.169789856e+01 8.169789856e+01 1.52 4.143312914e+01 4.143312914e+01 7.515821431e+01 7.515821431e+01 2.330721867e+01 2.330721867e+01 7.805762911e+01 7.805762911e+01 1.54 3.945354654e+01 3.945354654e+01 7.165048942e+01 7.165048942e+01 2.221708203e+01 2.221708203e+01 7.456049874e+01 7.456049874e+01 1.56 3.755691902e+01 3.755691902e+01 6.828758773e+01 6.828758773e+01 2.116952314e+01 2.116952314e+01 7.120138010e+01 7.120138010e+01 1.58 3.574000456e+01 3.574000456e+01 6.506399885e+01 6.506399885e+01 2.016307062e+01 2.016307062e+01 6.797531232e+01 6.797531232e+01 1.60 3.399968245e+01 3.399968245e+01 6.197440715e+01 6.197440715e+01 1.919629805e+01 1.919629805e+01 6.487749636e+01 6.487749636e+01 1.62 3.233294892e+01 3.233294892e+01 5.901368545e+01 5.901368545e+01 1.826782285e+01 1.826782285e+01 6.190329041e+01 6.190329041e+01 1.64 3.073691285e+01 3.073691285e+01 5.617688891e+01 5.617688891e+01 1.737630511e+01 1.737630511e+01 5.904820542e+01 5.904820542e+01 1.66 2.920879166e+01 2.920879166e+01 5.345924906e+01 5.345924906e+01 1.652044654e+01 1.652044654e+01 5.630790069e+01 5.630790069e+01 1.68 2.774590743e+01 2.774590743e+01 5.085616805e+01 5.085616805e+01 1.569898934e+01 1.569898934e+01 5.367817961e+01 5.367817961e+01 1.70 2.634568301e+01 2.634568301e+01 4.836321302e+01 4.836321302e+01 1.491071517e+01 1.491071517e+01 5.115498541e+01 5.115498541e+01 1.72 2.500563836e+01 2.500563836e+01 4.597611063e+01 4.597611063e+01 1.415444405e+01 1.415444405e+01 4.873439708e+01 4.873439708e+01 1.74 2.372338703e+01 2.372338703e+01 4.369074181e+01 4.369074181e+01 1.342903340e+01 1.342903340e+01 4.641262535e+01 4.641262535e+01 1.76 2.249663273e+01 2.249663273e+01 4.150313658e+01 4.150313658e+01 1.273337698e+01 1.273337698e+01 4.418600877e+01 4.418600877e+01 1.78 2.132316603e+01 2.132316603e+01 3.940946909e+01 3.940946909e+01 1.206640391e+01 1.206640391e+01 4.205100987e+01 4.205100987e+01 1.80 2.020086116e+01 2.020086116e+01 3.740605279e+01 3.740605279e+01 1.142707770e+01 1.142707770e+01 4.000421144e+01 4.000421144e+01 1.82 1.912767297e+01 1.912767297e+01 3.548933570e+01 3.548933570e+01 1.081439531e+01 1.081439531e+01 3.804231286e+01 3.804231286e+01 1.84 1.810163399e+01 1.810163399e+01 3.365589591e+01 3.365589591e+01 1.022738621e+01 1.022738621e+01 3.616212655e+01 3.616212655e+01 1.86 1.712085154e+01 1.712085154e+01 3.190243713e+01 3.190243713e+01 9.665111465e+00 9.665111465e+00 3.436057451e+01 3.436057451e+01 1.88 1.618350499e+01 1.618350499e+01 3.022578442e+01 3.022578442e+01 9.126662833e+00 9.126662833e+00 3.263468494e+01 3.263468494e+01 1.90 1.528784313e+01 1.528784313e+01 2.862288006e+01 2.862288006e+01 8.611161911e+00 8.611161911e+00 3.098158892e+01 3.098158892e+01 1.92 1.443218161e+01 1.443218161e+01 2.709077951e+01 2.709077951e+01 8.117759268e+00 8.117759268e+00 2.939851724e+01 2.939851724e+01 1.94 1.361490046e+01 1.361490046e+01 2.562664754e+01 2.562664754e+01 7.645633610e+00 7.645633610e+00 2.788279724e+01 2.788279724e+01 1.96 1.283444175e+01 1.283444175e+01 2.422775442e+01 2.422775442e+01 7.193990964e+00 7.193990964e+00 2.643184976e+01 2.643184976e+01 1.98 1.208930726e+01 1.208930726e+01 2.289147231e+01 2.289147231e+01 6.762063881e+00 6.762063881e+00 2.504318624e+01 2.504318624e+01 2.00 1.137805630e+01 1.137805630e+01 2.161527171e+01 2.161527171e+01 6.349110656e+00 6.349110656e+00 2.371440577e+01 2.371440577e+01 2.02 1.069930356e+01 1.069930356e+01 2.039671800e+01 2.039671800e+01 5.954414566e+00 5.954414566e+00 2.244319231e+01 2.244319231e+01 2.04 1.005171710e+01 1.005171710e+01 1.923346817e+01 1.923346817e+01 5.577283126e+00 5.577283126e+00 2.122731198e+01 2.122731198e+01 2.06 9.434016338e+00 9.434016338e+00 1.812326757e+01 1.812326757e+01 5.217047367e+00 5.217047367e+00 2.006461039e+01 2.006461039e+01 2.08 8.844970145e+00 8.844970145e+00 1.706394683e+01 1.706394683e+01 4.873061128e+00 4.873061128e+00 1.895301007e+01 1.895301007e+01 2.10 8.283395028e+00 8.283395028e+00 1.605341884e+01 1.605341884e+01 4.544700363e+00 4.544700363e+00 1.789050795e+01 1.789050795e+01 2.12 7.748153349e+00 7.748153349e+00 1.508967583e+01 1.508967583e+01 4.231362472e+00 4.231362472e+00 1.687517298e+01 1.687517298e+01 2.14 7.238151617e+00 7.238151617e+00 1.417078659e+01 1.417078659e+01 3.932465645e+00 3.932465645e+00 1.590514370e+01 1.590514370e+01 2.16 6.752338848e+00 6.752338848e+00 1.329489369e+01 1.329489369e+01 3.647448220e+00 3.647448220e+00 1.497862599e+01 1.497862599e+01 2.18 6.289704977e+00 6.289704977e+00 1.246021091e+01 1.246021091e+01 3.375768066e+00 3.375768066e+00 1.409389081e+01 1.409389081e+01 2.20 5.849279333e+00 5.849279333e+00 1.166502062e+01 1.166502062e+01 3.116901972e+00 3.116901972e+00 1.324927207e+01 1.324927207e+01 2.22 5.430129164e+00 5.430129164e+00 1.090767140e+01 1.090767140e+01 2.870345059e+00 2.870345059e+00 1.244316452e+01 1.244316452e+01 2.24 5.031358222e+00 5.031358222e+00 1.018657559e+01 1.018657559e+01 2.635610205e+00 2.635610205e+00 1.167402168e+01 1.167402168e+01 2.26 4.652105392e+00 4.652105392e+00 9.500207018e+00 9.500207018e+00 2.412227486e+00 2.412227486e+00 1.094035393e+01 1.094035393e+01 2.28 4.291543376e+00 4.291543376e+00 8.847098774e+00 8.847098774e+00 2.199743631e+00 2.199743631e+00 1.024072652e+01 1.024072652e+01 2.30 3.948877425e+00 3.948877425e+00 8.225841058e+00 8.225841058e+00 1.997721492e+00 1.997721492e+00 9.573757764e+00 9.573757764e+00 2.32 3.623344114e+00 3.623344114e+00 7.635079098e+00 7.635079098e+00 1.805739533e+00 1.805739533e+00 8.938117215e+00 8.938117215e+00 2.34 3.314210164e+00 3.314210164e+00 7.073511149e+00 7.073511149e+00 1.623391323e+00 1.623391323e+00 8.332523919e+00 8.332523919e+00 2.36 3.020771304e+00 3.020771304e+00 6.539886548e+00 6.539886548e+00 1.450285053e+00 1.450285053e+00 7.755744725e+00 7.755744725e+00 2.38 2.742351182e+00 2.742351182e+00 6.033003845e+00 6.033003845e+00 1.286043064e+00 1.286043064e+00 7.206592639e+00 7.206592639e+00 2.40 2.478300305e+00 2.478300305e+00 5.551708992e+00 5.551708992e+00 1.130301381e+00 1.130301381e+00 6.683925239e+00 6.683925239e+00 2.42 2.227995025e+00 2.227995025e+00 5.094893592e+00 5.094893592e+00 9.827092725e-01 9.827092725e-01 6.186643126e+00 6.186643126e+00 2.44 1.990836564e+00 1.990836564e+00 4.661493220e+00 4.661493220e+00 8.429288141e-01 8.429288141e-01 5.713688439e+00 5.713688439e+00 2.46 1.766250066e+00 1.766250066e+00 4.250485786e+00 4.250485786e+00 7.106344652e-01 7.106344652e-01 5.264043404e+00 5.264043404e+00 2.48 1.553683692e+00 1.553683692e+00 3.860889968e+00 3.860889968e+00 5.855126608e-01 5.855126608e-01 4.836728935e+00 4.836728935e+00 2.50 1.352607743e+00 1.352607743e+00 3.491763688e+00 3.491763688e+00 4.672614138e-01 4.672614138e-01 4.430803281e+00 4.430803281e+00 2.52 1.162513820e+00 1.162513820e+00 3.142202654e+00 3.142202654e+00 3.555899283e-01 3.555899283e-01 4.045360708e+00 4.045360708e+00 2.54 9.829140111e-01 9.829140111e-01 2.811338937e+00 2.811338937e+00 2.502182256e-01 2.502182256e-01 3.679530236e+00 3.679530236e+00 2.56 8.133401079e-01 8.133401079e-01 2.498339617e+00 2.498339617e+00 1.508767794e-01 1.508767794e-01 3.332474405e+00 3.332474405e+00 2.58 6.533428548e-01 6.533428548e-01 2.202405454e+00 2.202405454e+00 5.730583601e-02 5.730583601e-02 3.003388085e+00 3.003388085e+00 2.60 5.024912227e-01 5.024912227e-01 1.922769630e+00 1.922769630e+00 -3.074476501e-02 -3.074476501e-02 2.691497327e+00 2.691497327e+00 2.62 3.603717102e-01 3.603717102e-01 1.658696515e+00 1.658696515e+00 -1.135132516e-01 -1.135132516e-01 2.396058252e+00 2.396058252e+00 2.64 2.265876716e-01 2.265876716e-01 1.409480486e+00 1.409480486e+00 -1.912319527e-01 -1.912319527e-01 2.116355967e+00 2.116355967e+00 2.66 1.007586683e-01 1.007586683e-01 1.174444791e+00 1.174444791e+00 -2.641232145e-01 -2.641232145e-01 1.851703530e+00 1.851703530e+00 2.68 -1.748015477e-02 -1.748015477e-02 9.529404445e-01 9.529404445e-01 -3.324008938e-01 -3.324008938e-01 1.601440942e+00 1.601440942e+00 2.70 -1.284786698e-01 -1.284786698e-01 7.443451714e-01 7.443451714e-01 -3.962706522e-01 -3.962706522e-01 1.364934170e+00 1.364934170e+00 2.72 -2.325723449e-01 -2.325723449e-01 5.480623819e-01 5.480623819e-01 -4.559302404e-01 -4.559302404e-01 1.141574209e+00 1.141574209e+00 2.74 -3.300828010e-01 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-6.428136537e-01 -6.428136537e-01 -8.029708693e-01 -8.029708693e-01 -2.375354263e-01 -2.375354263e-01 2.90 -9.076023987e-01 -9.076023987e-01 -7.513532876e-01 -7.513532876e-01 -8.324622762e-01 -8.324622762e-01 -3.662770647e-01 -3.662770647e-01 2.92 -9.583023674e-01 -9.583023674e-01 -8.523337890e-01 -8.523337890e-01 -8.593425020e-01 -8.593425020e-01 -4.867712884e-01 -4.867712884e-01 2.94 -1.004982396e+00 -1.004982396e+00 -9.461270093e-01 -9.461270093e-01 -8.837386971e-01 -8.837386971e-01 -5.994055959e-01 -5.994055959e-01 2.96 -1.047843134e+00 -1.047843134e+00 -1.033088844e+00 -1.033088844e+00 -9.057728920e-01 -9.057728920e-01 -7.045515570e-01 -7.045515571e-01 2.98 -1.087076646e+00 -1.087076646e+00 -1.113559865e+00 -1.113559865e+00 -9.255621848e-01 -9.255621848e-01 -8.025654129e-01 -8.025654129e-01 3.00 -1.122866760e+00 -1.122866760e+00 -1.187865927e+00 -1.187865927e+00 -9.432189213e-01 -9.432189213e-01 -8.937886545e-01 -8.937886545e-01 3.02 -1.155389383e+00 -1.155389383e+00 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