# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Co-Al # implementation = 2025--Sharifi-H--Cr-Co-Al--LAMMPS--ipr1 # composition = AlCr # 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 2025-07-01 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 1.357393125e+02 1.357393125e+02 nan nan 0.80 nan nan nan nan 1.267798299e+02 1.267798299e+02 nan nan 0.82 nan nan nan nan 1.180699386e+02 1.180699386e+02 nan nan 0.84 nan nan nan nan 1.096721362e+02 1.096721362e+02 nan nan 0.86 nan nan nan nan 1.016479194e+02 1.016479194e+02 nan nan 0.88 nan nan nan nan 9.403763988e+01 9.403763988e+01 nan nan 0.90 1.461599487e+02 1.461599487e+02 nan nan 8.686482058e+01 8.686482058e+01 nan nan 0.92 1.353005571e+02 1.353005571e+02 nan nan 8.013974522e+01 8.013974522e+01 nan nan 0.94 1.251503244e+02 1.251503244e+02 nan nan 7.386243542e+01 7.386243542e+01 nan nan 0.96 1.156956713e+02 1.156956713e+02 nan nan 6.802510246e+01 6.802510246e+01 nan nan 0.98 1.069144247e+02 1.069144247e+02 2.047923469e+02 2.047923469e+02 6.261415790e+01 6.261415790e+01 nan nan 1.00 9.877826837e+01 9.877826837e+01 1.904127257e+02 1.904127257e+02 5.761185212e+01 5.761185212e+01 1.661542295e+02 1.661542295e+02 1.02 9.125472100e+01 9.125472100e+01 1.770813397e+02 1.770813397e+02 5.299759738e+01 5.299759738e+01 1.539492892e+02 1.539492892e+02 1.04 8.430872075e+01 8.430872075e+01 1.647085696e+02 1.647085696e+02 4.874902834e+01 4.874902834e+01 1.427750392e+02 1.427750392e+02 1.06 7.790387968e+01 7.790387968e+01 1.532167728e+02 1.532167728e+02 4.484284210e+01 4.484284210e+01 1.325895563e+02 1.325895563e+02 1.08 7.200346320e+01 7.200346320e+01 1.425375743e+02 1.425375743e+02 4.125545450e+01 4.125545450e+01 1.232722620e+02 1.232722620e+02 1.10 6.657114250e+01 6.657114250e+01 1.326098914e+02 1.326098914e+02 3.796350492e+01 3.796350492e+01 1.147220681e+02 1.147220681e+02 1.12 6.157155928e+01 6.157155928e+01 1.233784870e+02 1.233784870e+02 3.494423557e+01 3.494423557e+01 1.068533759e+02 1.068533759e+02 1.14 5.697073722e+01 5.697073722e+01 1.147929240e+02 1.147929240e+02 3.217576840e+01 3.217576840e+01 9.959325468e+01 9.959325468e+01 1.16 5.273636878e+01 5.273636878e+01 1.068068068e+02 1.068068068e+02 2.963729872e+01 2.963729872e+01 9.287918390e+01 9.287918390e+01 1.18 4.883800159e+01 4.883800159e+01 9.937722992e+01 9.937722992e+01 2.730922158e+01 2.730922158e+01 8.665724162e+01 8.665724162e+01 1.20 4.524714495e+01 4.524714495e+01 9.246437309e+01 9.246437309e+01 2.517320484e+01 2.517320484e+01 8.088064979e+01 8.088064979e+01 1.22 4.193731310e+01 4.193731310e+01 8.603119828e+01 8.603119828e+01 2.321221986e+01 2.321221986e+01 7.550859886e+01 7.550859886e+01 1.24 3.888401998e+01 3.888401998e+01 8.004321145e+01 8.004321145e+01 2.141053972e+01 2.141053972e+01 7.050529195e+01 7.050529195e+01 1.26 3.606473677e+01 3.606473677e+01 7.446827335e+01 7.446827335e+01 1.975371259e+01 1.975371259e+01 6.583916846e+01 6.583916846e+01 1.28 3.345882201e+01 3.345882201e+01 6.927646038e+01 6.927646038e+01 1.822851657e+01 1.822851657e+01 6.148226902e+01 6.148226902e+01 1.30 3.104743242e+01 3.104743242e+01 6.443993491e+01 6.443993491e+01 1.682290173e+01 1.682290173e+01 5.740971399e+01 5.740971399e+01 1.32 2.881342047e+01 2.881342047e+01 5.993282548e+01 5.993282548e+01 1.552592310e+01 1.552592310e+01 5.359927206e+01 5.359927206e+01 1.34 2.674122397e+01 2.674122397e+01 5.573111493e+01 5.573111493e+01 1.432766835e+01 1.432766835e+01 5.003100152e+01 5.003100152e+01 1.36 2.481675203e+01 2.481675203e+01 5.181253373e+01 5.181253373e+01 1.321918294e+01 1.321918294e+01 4.668695028e+01 4.668695028e+01 1.38 2.302726998e+01 2.302726998e+01 4.815645646e+01 4.815645646e+01 1.219239455e+01 1.219239455e+01 4.355089861e+01 4.355089861e+01 1.40 2.136128628e+01 2.136128628e+01 4.474380125e+01 4.474380125e+01 1.124003871e+01 1.124003871e+01 4.060814435e+01 4.060814435e+01 1.42 1.980844296e+01 1.980844296e+01 4.155693423e+01 4.155693423e+01 1.035558682e+01 1.035558682e+01 3.784532694e+01 3.784532694e+01 1.44 1.835941083e+01 1.835941083e+01 3.857958611e+01 3.857958611e+01 9.533177215e+00 9.533177215e+00 3.525027194e+01 3.525027194e+01 1.46 1.700579066e+01 1.700579066e+01 3.579674576e+01 3.579674576e+01 8.767550193e+00 8.767550193e+00 3.281185615e+01 3.281185615e+01 1.48 1.574002069e+01 1.574002069e+01 3.319456433e+01 3.319456433e+01 8.053987191e+00 8.053987191e+00 3.051989054e+01 3.051989054e+01 1.50 1.455529075e+01 1.455529075e+01 3.076027085e+01 3.076027085e+01 7.388254465e+00 7.388254465e+00 2.836501828e+01 2.836501828e+01 1.52 1.344546338e+01 1.344546338e+01 2.848209197e+01 2.848209197e+01 6.766551266e+00 6.766551266e+00 2.633862561e+01 2.633862561e+01 1.54 1.240500155e+01 1.240500155e+01 2.634917566e+01 2.634917566e+01 6.185462420e+00 6.185462420e+00 2.443276350e+01 2.443276350e+01 1.56 1.142890307e+01 1.142890307e+01 2.435151923e+01 2.435151923e+01 5.641915291e+00 5.641915291e+00 2.264007887e+01 2.264007887e+01 1.58 1.051264126e+01 1.051264126e+01 2.247990189e+01 2.247990189e+01 5.133140935e+00 5.133140935e+00 2.095375560e+01 2.095375560e+01 1.60 9.652111601e+00 9.652111601e+00 2.072582159e+01 2.072582159e+01 4.656639172e+00 4.656639172e+00 1.936746712e+01 1.936746712e+01 1.62 8.843583932e+00 8.843583932e+00 1.908143637e+01 1.908143637e+01 4.210147396e+00 4.210147396e+00 1.787532104e+01 1.787532104e+01 1.64 8.083659903e+00 8.083659903e+00 1.753950633e+01 1.753950633e+01 3.791612829e+00 3.791612829e+00 1.647181455e+01 1.647181455e+01 1.66 7.369235252e+00 7.369235252e+00 1.609333348e+01 1.609333348e+01 3.399167928e+00 3.399167928e+00 1.515179787e+01 1.515179787e+01 1.68 6.697466504e+00 6.697466504e+00 1.473673081e+01 1.473673081e+01 3.031108710e+00 3.031108710e+00 1.391044216e+01 1.391044216e+01 1.70 6.065741651e+00 6.065741651e+00 1.346398393e+01 1.346398393e+01 2.685875704e+00 2.685875704e+00 1.274321126e+01 1.274321126e+01 1.72 5.471654426e+00 5.471654426e+00 1.226981139e+01 1.226981139e+01 2.362037269e+00 2.362037269e+00 1.164583693e+01 1.164583693e+01 1.74 4.912981810e+00 4.912981810e+00 1.114932864e+01 1.114932864e+01 2.058275056e+00 2.058275056e+00 1.061429719e+01 1.061429719e+01 1.76 4.387664418e+00 4.387664418e+00 1.009801513e+01 1.009801513e+01 1.773371357e+00 1.773371357e+00 9.644797522e+00 9.644797522e+00 1.78 3.893789442e+00 3.893789442e+00 9.111681322e+00 9.111681322e+00 1.506198142e+00 1.506198142e+00 8.733754591e+00 8.733754591e+00 1.80 3.429575852e+00 3.429575852e+00 8.186432418e+00 8.186432418e+00 1.255707578e+00 1.255707578e+00 7.877782269e+00 7.877782269e+00 1.82 2.993361578e+00 2.993361578e+00 7.318638117e+00 7.318638117e+00 1.020923855e+00 1.020923855e+00 7.073678471e+00 7.073678471e+00 1.84 2.583592425e+00 2.583592425e+00 6.504910201e+00 6.504910201e+00 8.009361437e-01 8.009361437e-01 6.318408904e+00 6.318408904e+00 1.86 2.198812499e+00 2.198812499e+00 5.742083000e+00 5.742083000e+00 5.948925424e-01 5.948925424e-01 5.609105176e+00 5.609105176e+00 1.88 1.837655936e+00 1.837655936e+00 5.027196392e+00 5.027196392e+00 4.019948769e-01 4.019948769e-01 4.943060843e+00 4.943060843e+00 1.90 1.498839753e+00 1.498839753e+00 4.357489176e+00 4.357489176e+00 2.214942321e-01 2.214942321e-01 4.317724782e+00 4.317724782e+00 1.92 1.181157665e+00 1.181157665e+00 3.730383974e+00 3.730383974e+00 5.268710834e-02 5.268710834e-02 3.730695483e+00 3.730695483e+00 1.94 8.834747236e-01 8.834747236e-01 3.143463263e+00 3.143463263e+00 -1.050878886e-01 -1.050878886e-01 3.179716036e+00 3.179716036e+00 1.96 6.047226490e-01 6.047226490e-01 2.594457854e+00 2.594457854e+00 -2.524529127e-01 -2.524529127e-01 2.662669519e+00 2.662669519e+00 1.98 3.438957526e-01 3.438957526e-01 2.081235246e+00 2.081235246e+00 -3.899933648e-01 -3.899933648e-01 2.177574398e+00 2.177574398e+00 2.00 1.000473495e-01 1.000473495e-01 1.601790452e+00 1.601790452e+00 -5.182600673e-01 -5.182600673e-01 1.722576002e+00 1.722576002e+00 2.02 -1.277136666e-01 -1.277136666e-01 1.154238367e+00 1.154238367e+00 -6.377713466e-01 -6.377713466e-01 1.295937650e+00 1.295937650e+00 2.04 -3.402292367e-01 -3.402292367e-01 7.368024743e-01 7.368024743e-01 -7.490170774e-01 -7.490170774e-01 8.960316848e-01 8.960316848e-01 2.06 -5.382989700e-01 -5.382989700e-01 3.478037078e-01 3.478037078e-01 -8.524627468e-01 -8.524627468e-01 5.213303547e-01 5.213303547e-01 2.08 -7.226828200e-01 -7.226828200e-01 -1.434614342e-02 -1.434614342e-02 -9.485513463e-01 -9.485513463e-01 1.704006771e-01 1.704006771e-01 2.10 -8.941031001e-01 -8.941031001e-01 -3.511498740e-01 -3.511498740e-01 -1.037704771e+00 -1.037704771e+00 -1.580987565e-01 -1.580987565e-01 2.12 -1.053246393e+00 -1.053246393e+00 -6.640295703e-01 -6.640295703e-01 -1.120324934e+00 -1.120324934e+00 -4.654166422e-01 -4.654166422e-01 2.14 -1.200765352e+00 -1.200765352e+00 -9.543310377e-01 -9.543310377e-01 -1.196794812e+00 -1.196794812e+00 -7.527196452e-01 -7.527196452e-01 2.16 -1.337280406e+00 -1.337280406e+00 -1.223327969e+00 -1.223327969e+00 -1.267479419e+00 -1.267479419e+00 -1.021099545e+00 -1.021099545e+00 2.18 -1.463381370e+00 -1.463381370e+00 -1.472228766e+00 -1.472228766e+00 -1.332726713e+00 -1.332726713e+00 -1.271578358e+00 -1.271578358e+00 2.20 -1.579628975e+00 -1.579628975e+00 -1.702188811e+00 -1.702188811e+00 -1.392868409e+00 -1.392868409e+00 -1.505115338e+00 -1.505115338e+00 2.22 -1.686556306e+00 -1.686556306e+00 -1.914302473e+00 -1.914302473e+00 -1.448220702e+00 -1.448220702e+00 -1.722611976e+00 -1.722611976e+00 2.24 -1.784670175e+00 -1.784670175e+00 -2.109602957e+00 -2.109602957e+00 -1.499084869e+00 -1.499084869e+00 -1.924915933e+00 -1.924915933e+00 2.26 -1.874452415e+00 -1.874452415e+00 -2.289065922e+00 -2.289065922e+00 -1.545747731e+00 -1.545747731e+00 -2.112824823e+00 -2.112824823e+00 2.28 -1.956361106e+00 -1.956361106e+00 -2.453612871e+00 -2.453612871e+00 -1.588481935e+00 -1.588481935e+00 -2.287089843e+00 -2.287089843e+00 2.30 -2.030831743e+00 -2.030831743e+00 -2.604114311e+00 -2.604114311e+00 -1.627546032e+00 -1.627546032e+00 -2.448419205e+00 -2.448419205e+00 2.32 -2.098278335e+00 -2.098278335e+00 -2.741392718e+00 -2.741392718e+00 -1.663184308e+00 -1.663184308e+00 -2.597481367e+00 -2.597481367e+00 2.34 -2.159094458e+00 -2.159094458e+00 -2.866225311e+00 -2.866225311e+00 -1.695626312e+00 -1.695626312e+00 -2.734908030e+00 -2.734908030e+00 2.36 -2.213654240e+00 -2.213654240e+00 -2.979346646e+00 -2.979346646e+00 -1.725086085e+00 -1.725086085e+00 -2.861296919e+00 -2.861296919e+00 2.38 -2.262313314e+00 -2.262313314e+00 -3.081451053e+00 -3.081451053e+00 -1.751761044e+00 -1.751761044e+00 -2.977214324e+00 -2.977214324e+00 2.40 -2.305409704e+00 -2.305409704e+00 -3.173194918e+00 -3.173194918e+00 -1.775830560e+00 -1.775830560e+00 -3.083197428e+00 -3.083197428e+00 2.42 -2.343264682e+00 -2.343264682e+00 -3.255198823e+00 -3.255198823e+00 -1.797454290e+00 -1.797454290e+00 -3.179757209e+00 -3.179757209e+00 2.44 -2.376183569e+00 -2.376183569e+00 -3.328049554e+00 -3.328049554e+00 -1.816770392e+00 -1.816770392e+00 -3.267385456e+00 -3.267385456e+00 2.46 -2.404456509e+00 -2.404456509e+00 -3.392301991e+00 -3.392301991e+00 -1.833893817e+00 -1.833893817e+00 -3.346551994e+00 -3.346551994e+00 2.48 -2.428359194e+00 -2.428359194e+00 -3.448480871e+00 -3.448480871e+00 -1.848914964e+00 -1.848914964e+00 -3.417703102e+00 -3.417703102e+00 2.50 -2.448153555e+00 -2.448153555e+00 -3.497087653e+00 -3.497087653e+00 -1.861899015e+00 -1.861899015e+00 -3.481263116e+00 -3.481263116e+00 2.52 -2.464088426e+00 -2.464088426e+00 -3.538616089e+00 -3.538616089e+00 -1.872886310e+00 -1.872886310e+00 -3.537635876e+00 -3.537635876e+00 2.54 -2.476400166e+00 -2.476400166e+00 -3.573535107e+00 -3.573535107e+00 -1.881894071e+00 -1.881894071e+00 -3.587206031e+00 -3.587206031e+00 2.56 -2.485313258e+00 -2.485313258e+00 -3.602284919e+00 -3.602284919e+00 -1.888919688e+00 -1.888919688e+00 -3.630340209e+00 -3.630340209e+00 2.58 -2.491040873e+00 -2.491040873e+00 -3.625278860e+00 -3.625278860e+00 -1.893945565e+00 -1.893945565e+00 -3.667388073e+00 -3.667388073e+00 2.60 -2.493785412e+00 -2.493785412e+00 -3.642905105e+00 -3.642905105e+00 -1.896945324e+00 -1.896945324e+00 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