# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ti-Mn # implementation = 2025--Sharifi-H--Cr-Ti-Mn--LAMMPS--ipr1 # composition = CrTi # 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 2.622805218e+02 2.622805218e+02 nan nan 0.80 nan nan nan nan 2.436080702e+02 2.436080702e+02 nan nan 0.82 nan nan nan nan 2.262687582e+02 2.262687582e+02 nan nan 0.84 nan nan nan nan 2.101805164e+02 2.101805164e+02 nan nan 0.86 nan nan nan nan 1.952586752e+02 1.952586752e+02 nan nan 0.88 nan nan nan nan 1.814192005e+02 1.814192005e+02 nan nan 0.90 3.234348257e+02 3.234348257e+02 nan nan 1.685809392e+02 1.685809392e+02 nan nan 0.92 3.047600050e+02 3.047600050e+02 nan nan 1.566670466e+02 1.566670466e+02 nan nan 0.94 2.870493646e+02 2.870493646e+02 nan nan 1.456057835e+02 1.456057835e+02 nan nan 0.96 2.702473404e+02 2.702473404e+02 nan nan 1.353308523e+02 1.353308523e+02 nan nan 0.98 2.543064349e+02 2.543064349e+02 3.379870591e+02 3.379870591e+02 1.257813853e+02 1.257813853e+02 nan nan 1.00 2.391852298e+02 2.391852298e+02 3.191373403e+02 3.191373403e+02 1.169017779e+02 1.169017779e+02 3.253151279e+02 3.253151279e+02 1.02 2.251272723e+02 2.251272723e+02 3.017571191e+02 3.017571191e+02 1.088283363e+02 1.088283363e+02 3.069268535e+02 3.069268535e+02 1.04 2.136085459e+02 2.136085459e+02 2.877493653e+02 2.877493653e+02 1.025213312e+02 1.025213312e+02 2.921426287e+02 2.921426287e+02 1.06 2.039975447e+02 2.039975447e+02 2.762260553e+02 2.762260553e+02 9.753856593e+01 9.753856593e+01 2.801400219e+02 2.801400219e+02 1.08 1.955443045e+02 1.955443045e+02 2.661559001e+02 2.661559001e+02 9.336142143e+01 9.336142143e+01 2.698115540e+02 2.698115540e+02 1.10 1.877354729e+02 1.877354729e+02 2.568343724e+02 2.568343724e+02 8.963154337e+01 8.963154337e+01 2.603927051e+02 2.603927051e+02 1.12 1.802338029e+02 1.802338029e+02 2.478003498e+02 2.478003498e+02 8.611053116e+01 8.611053116e+01 2.513750245e+02 2.513750245e+02 1.14 1.728308227e+02 1.728308227e+02 2.387708972e+02 2.387708972e+02 8.264776549e+01 8.264776549e+01 2.424385355e+02 2.424385355e+02 1.16 1.654104602e+02 1.654104602e+02 2.295911049e+02 2.295911049e+02 7.915596256e+01 7.915596256e+01 2.333996163e+02 2.333996163e+02 1.18 1.579213611e+02 1.579213611e+02 2.201958671e+02 2.201958671e+02 7.559260430e+01 7.559260430e+01 2.241711699e+02 2.241711699e+02 1.20 1.503559788e+02 1.503559788e+02 2.105809965e+02 2.105809965e+02 7.194588051e+01 7.194588051e+01 2.147324234e+02 2.147324234e+02 1.22 1.427350341e+02 1.427350341e+02 2.007816472e+02 2.007816472e+02 6.822416473e+01 6.822416473e+01 2.051062714e+02 2.051062714e+02 1.24 1.350960618e+02 1.350960618e+02 1.908564274e+02 1.908564274e+02 6.444824562e+01 6.444824562e+01 1.953425098e+02 1.953425098e+02 1.26 1.274850559e+02 1.274850559e+02 1.808759006e+02 1.808759006e+02 6.064568217e+01 6.064568217e+01 1.855056203e+02 1.855056203e+02 1.28 1.199506743e+02 1.199506743e+02 1.709144792e+02 1.709144792e+02 5.684679525e+01 5.684679525e+01 1.756660668e+02 1.756660668e+02 1.30 1.125403049e+02 1.125403049e+02 1.610448728e+02 1.610448728e+02 5.308190320e+01 5.308190320e+01 1.658942674e+02 1.658942674e+02 1.32 1.052975222e+02 1.052975222e+02 1.513344655e+02 1.513344655e+02 4.937949491e+01 4.937949491e+01 1.562565882e+02 1.562565882e+02 1.34 9.826057527e+01 9.826057527e+01 1.418431309e+02 1.418431309e+02 4.576514305e+01 4.576514305e+01 1.468128488e+02 1.468128488e+02 1.36 9.146162135e+01 9.146162135e+01 1.326220963e+02 1.326220963e+02 4.226097224e+01 4.226097224e+01 1.376149391e+02 1.376149391e+02 1.38 8.492649896e+01 8.492649896e+01 1.237135528e+02 1.237135528e+02 3.888525414e+01 3.888525414e+01 1.287062269e+02 1.287062269e+02 1.40 7.867486476e+01 7.867486476e+01 1.151507886e+02 1.151507886e+02 3.565238608e+01 3.565238608e+01 1.201215322e+02 1.201215322e+02 1.42 7.272057165e+01 7.272057165e+01 1.069586724e+02 1.069586724e+02 3.257308195e+01 3.257308195e+01 1.118874917e+02 1.118874917e+02 1.44 6.707219680e+01 6.707219680e+01 9.915436656e+01 9.915436656e+01 2.965466642e+01 2.965466642e+01 1.040231647e+02 1.040231647e+02 1.46 6.173364556e+01 6.173364556e+01 9.174813670e+01 9.174813670e+01 2.690142313e+01 2.690142313e+01 9.654077838e+01 9.654077838e+01 1.48 5.670479589e+01 5.670479589e+01 8.474421966e+01 8.474421966e+01 2.431497881e+01 2.431497881e+01 8.944654289e+01 8.944654289e+01 1.50 5.198215034e+01 5.198215034e+01 7.814169901e+01 7.814169901e+01 2.189469406e+01 2.189469406e+01 8.274148128e+01 8.274148128e+01 1.52 4.755939724e+01 4.755939724e+01 7.193534937e+01 7.193534937e+01 1.963804267e+01 1.963804267e+01 7.642223962e+01 7.642223962e+01 1.54 4.342796341e+01 4.342796341e+01 6.611642539e+01 6.611642539e+01 1.754096709e+01 1.754096709e+01 7.048185093e+01 7.048185093e+01 1.56 3.957752339e+01 3.957752339e+01 6.067337726e+01 6.067337726e+01 1.559820006e+01 1.559820006e+01 6.491043350e+01 6.491043350e+01 1.58 3.599645022e+01 3.599645022e+01 5.559249768e+01 5.559249768e+01 1.380355478e+01 1.380355478e+01 5.969582781e+01 5.969582781e+01 1.60 3.267220906e+01 3.267220906e+01 5.085849365e+01 5.085849365e+01 1.215018039e+01 1.215018039e+01 5.482416756e+01 5.482416756e+01 1.62 2.959169440e+01 2.959169440e+01 4.645497780e+01 4.645497780e+01 1.063078050e+01 1.063078050e+01 5.028035962e+01 5.028035962e+01 1.64 2.674151398e+01 2.674151398e+01 4.236488441e+01 4.236488441e+01 9.237798796e+00 9.237798796e+00 4.604850024e+01 4.604850024e+01 1.66 2.410821058e+01 2.410821058e+01 3.857081334e+01 3.857081334e+01 7.963574320e+00 7.963574320e+00 4.211222984e+01 4.211222984e+01 1.68 2.167842946e+01 2.167842946e+01 3.505533318e+01 3.505533318e+01 6.800468693e+00 6.800468693e+00 3.845502845e+01 3.845502845e+01 1.70 1.943906785e+01 1.943906785e+01 3.180122041e+01 3.180122041e+01 5.740968279e+00 5.740968279e+00 3.506045764e+01 3.506045764e+01 1.72 1.737739567e+01 1.737739567e+01 2.879164606e+01 2.879164606e+01 4.777763979e+00 4.777763979e+00 3.191235367e+01 3.191235367e+01 1.74 1.548114712e+01 1.548114712e+01 2.601032010e+01 2.601032010e+01 3.903811372e+00 3.903811372e+00 2.899497602e+01 2.899497602e+01 1.76 1.373858745e+01 1.373858745e+01 2.344159945e+01 2.344159945e+01 3.112373718e+00 3.112373718e+00 2.629312254e+01 2.629312254e+01 1.78 1.213855865e+01 1.213855865e+01 2.107056170e+01 2.107056170e+01 2.397050382e+00 2.397050382e+00 2.379221608e+01 2.379221608e+01 1.80 1.067050764e+01 1.067050764e+01 1.888305259e+01 1.888305259e+01 1.751792031e+00 1.751792031e+00 2.147836893e+01 2.147836893e+01 1.82 9.324500090e+00 9.324500090e+00 1.686570903e+01 1.686570903e+01 1.170874234e+00 1.170874234e+00 1.933841553e+01 1.933841553e+01 1.84 8.091222548e+00 8.091222548e+00 1.500596847e+01 1.500596847e+01 6.489060110e-01 6.489060110e-01 1.735992422e+01 1.735992422e+01 1.86 6.961975218e+00 6.961975218e+00 1.329206739e+01 1.329206739e+01 1.808424912e-01 1.808424912e-01 1.553121017e+01 1.553121017e+01 1.88 5.928657414e+00 5.928657414e+00 1.171302905e+01 1.171302905e+01 -2.380361586e-01 -2.380361586e-01 1.384133322e+01 1.384133322e+01 1.90 4.983747530e+00 4.983747530e+00 1.025864966e+01 1.025864966e+01 -6.121498097e-01 -6.121498097e-01 1.228008348e+01 1.228008348e+01 1.92 4.120278869e+00 4.120278869e+00 8.919469925e+00 8.919469925e+00 -9.456432708e-01 -9.456432708e-01 1.083795960e+01 1.083795960e+01 1.94 3.331812527e+00 3.331812527e+00 7.686733403e+00 7.686733403e+00 -1.242406373e+00 -1.242406373e+00 9.506141997e+00 9.506141997e+00 1.96 2.612408416e+00 2.612408416e+00 6.552351621e+00 6.552351621e+00 -1.506083874e+00 -1.506083874e+00 8.276462285e+00 8.276462285e+00 1.98 1.956595042e+00 1.956595042e+00 5.508867635e+00 5.508867635e+00 -1.740070656e+00 -1.740070656e+00 7.141367472e+00 7.141367472e+00 2.00 1.359338736e+00 1.359338736e+00 4.549418613e+00 4.549418613e+00 -1.947490471e+00 -1.947490471e+00 6.093881466e+00 6.093881466e+00 2.02 8.160128290e-01 8.160128290e-01 3.667696168e+00 3.667696168e+00 -2.131161919e+00 -2.131161919e+00 5.127567555e+00 5.127567555e+00 2.04 3.223661407e-01 3.223661407e-01 2.857901247e+00 2.857901247e+00 -2.293562419e+00 -2.293562419e+00 4.236493176e+00 4.236493176e+00 2.06 -1.255189397e-01 -1.255189397e-01 2.114689781e+00 2.114689781e+00 -2.436811439e+00 -2.436811439e+00 3.415182463e+00 3.415182463e+00 2.08 -5.312687681e-01 -5.312687681e-01 1.433138632e+00 1.433138632e+00 -2.562671215e+00 -2.562671215e+00 2.658583990e+00 2.658583990e+00 2.10 -8.982459065e-01 -8.982459065e-01 8.088358109e-01 8.088358109e-01 -2.672518715e+00 -2.672518715e+00 1.962163622e+00 1.962163622e+00 2.12 -1.229572750e+00 -1.229572750e+00 2.377445126e-01 2.377445126e-01 -2.767460098e+00 -2.767460098e+00 1.321774977e+00 1.321774977e+00 2.14 -1.528151952e+00 -1.528151952e+00 -2.839007194e-01 -2.839007194e-01 -2.848444346e+00 -2.848444346e+00 7.335501420e-01 7.335501420e-01 2.16 -1.796683197e+00 -1.796683197e+00 -7.596124620e-01 -7.596124620e-01 -2.916317595e+00 -2.916317595e+00 1.938782604e-01 1.938782604e-01 2.18 -2.037675598e+00 -2.037675598e+00 -1.192669447e+00 -1.192669447e+00 -2.971928065e+00 -2.971928065e+00 -3.006243099e-01 -3.006243099e-01 2.20 -2.253455501e+00 -2.253455501e+00 -1.586139175e+00 -1.586139175e+00 -3.016097553e+00 -3.016097553e+00 -7.531232596e-01 -7.531232596e-01 2.22 -2.446170211e+00 -2.446170211e+00 -1.942883041e+00 -1.942883041e+00 -3.049641513e+00 -3.049641513e+00 -1.166566812e+00 -1.166566812e+00 2.24 -2.617789162e+00 -2.617789162e+00 -2.265567089e+00 -2.265567089e+00 -3.073365919e+00 -3.073365919e+00 -1.543699946e+00 -1.543699946e+00 2.26 -2.770104990e+00 -2.770104990e+00 -2.556675142e+00 -2.556675142e+00 -3.088047945e+00 -3.088047945e+00 -1.887080492e+00 -1.887080492e+00 2.28 -2.904737300e+00 -2.904737300e+00 -2.818521034e+00 -2.818521034e+00 -3.094422178e+00 -3.094422178e+00 -2.199093205e+00 -2.199093205e+00 2.30 -3.023141395e+00 -3.023141395e+00 -3.053260021e+00 -3.053260021e+00 -3.093172533e+00 -3.093172533e+00 -2.481961474e+00 -2.481961474e+00 2.32 -3.126622805e+00 -3.126622805e+00 -3.262899427e+00 -3.262899427e+00 -3.084929705e+00 -3.084929705e+00 -2.737758183e+00 -2.737758183e+00 2.34 -3.216356645e+00 -3.216356645e+00 -3.449308570e+00 -3.449308570e+00 -3.070272252e+00 -3.070272252e+00 -2.968415821e+00 -2.968415821e+00 2.36 -3.293409333e+00 -3.293409333e+00 -3.614228017e+00 -3.614228017e+00 -3.049729410e+00 -3.049729410e+00 -3.175735922e+00 -3.175735922e+00 2.38 -3.358759559e+00 -3.358759559e+00 -3.759278229e+00 -3.759278229e+00 -3.023784447e+00 -3.023784447e+00 -3.361397858e+00 -3.361397858e+00 2.40 -3.413315785e+00 -3.413315785e+00 -3.885967608e+00 -3.885967608e+00 -2.992878050e+00 -2.992878050e+00 -3.526967033e+00 -3.526967033e+00 2.42 -3.457928683e+00 -3.457928683e+00 -3.995700013e+00 -3.995700013e+00 -2.957411638e+00 -2.957411638e+00 -3.673903321e+00 -3.673903321e+00 2.44 -3.493398385e+00 -3.493398385e+00 -4.089781767e+00 -4.089781767e+00 -2.917750570e+00 -2.917750570e+00 -3.803573274e+00 -3.803573274e+00 2.46 -3.520477592e+00 -3.520477592e+00 -4.169428186e+00 -4.169428186e+00 -2.874227316e+00 -2.874227316e+00 -3.917252278e+00 -3.917252278e+00 2.48 -3.539872271e+00 -3.539872271e+00 -4.235769670e+00 -4.235769670e+00 -2.827144608e+00 -2.827144608e+00 -4.016127633e+00 -4.016127633e+00 2.50 -3.552241622e+00 -3.552241622e+00 -4.289857385e+00 -4.289857385e+00 -2.776778627e+00 -2.776778627e+00 -4.101304521e+00 -4.101304521e+00 2.52 -3.558198487e+00 -3.558198487e+00 -4.332668555e+00 -4.332668555e+00 -2.723382254e+00 -2.723382254e+00 -4.173811580e+00 -4.173811580e+00 2.54 -3.558307679e+00 -3.558307679e+00 -4.365109145e+00 -4.365109145e+00 -2.667186448e+00 -2.667186448e+00 -4.234602090e+00 -4.234602090e+00 2.56 -3.553058182e+00 -3.553058182e+00 -4.388005931e+00 -4.388005931e+00 -2.608383834e+00 -2.608383834e+00 -4.284518864e+00 -4.284518864e+00 2.58 -3.542884754e+00 -3.542884754e+00 -4.402125506e+00 -4.402125506e+00 -2.549679078e+00 -2.549679078e+00 -4.324324000e+00 -4.324324000e+00 2.60 -3.528194146e+00 -3.528194146e+00 -4.408182584e+00 -4.408182584e+00 -2.501267149e+00 -2.501267149e+00 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