# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-W # implementation = 2025--Sharifi-H--Cr-W--LAMMPS--ipr1 # composition = CrW # 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 1.941363721e+02 1.941363721e+02 nan nan 0.80 nan nan nan nan 1.803116583e+02 1.803116583e+02 nan nan 0.82 nan nan nan nan 1.675588754e+02 1.675588754e+02 nan nan 0.84 nan nan nan nan 1.557820151e+02 1.557820151e+02 nan nan 0.86 nan nan nan nan 1.448954091e+02 1.448954091e+02 nan nan 0.88 nan nan nan nan 1.348223928e+02 1.348223928e+02 nan nan 0.90 3.729839954e+02 3.729839954e+02 nan nan 1.254941710e+02 1.254941710e+02 nan nan 0.92 3.477749103e+02 3.477749103e+02 nan nan 1.168488501e+02 1.168488501e+02 nan nan 0.94 3.240214317e+02 3.240214317e+02 nan nan 1.088306078e+02 1.088306078e+02 nan nan 0.96 3.017430539e+02 3.017430539e+02 nan nan 1.013889809e+02 1.013889809e+02 nan nan 0.98 2.809372874e+02 2.809372874e+02 8.440767475e+02 8.440767475e+02 9.447824993e+01 9.447824993e+01 nan nan 1.00 2.615630866e+02 2.615630866e+02 7.826236657e+02 7.826236657e+02 8.805690647e+01 8.805690647e+01 9.111294383e+02 9.111294383e+02 1.02 2.435557940e+02 2.435557940e+02 7.260651360e+02 7.260651360e+02 8.208719119e+01 8.208719119e+01 8.452242081e+02 8.452242081e+02 1.04 2.268458778e+02 2.268458778e+02 6.739435167e+02 6.739435167e+02 7.654024067e+01 7.654024067e+01 7.846128229e+02 7.846128229e+02 1.06 2.160125000e+02 2.160125000e+02 6.320666883e+02 6.320666883e+02 7.449335869e+01 7.449335869e+01 7.350313977e+02 7.350313977e+02 1.08 2.132882155e+02 2.132882155e+02 6.031648905e+02 6.031648905e+02 7.746298979e+01 7.746298979e+01 6.990778011e+02 6.990778011e+02 1.10 2.152754992e+02 2.152754992e+02 5.825007754e+02 5.825007754e+02 8.321340254e+01 8.321340254e+01 6.719522753e+02 6.719522753e+02 1.12 2.195527053e+02 2.195527053e+02 5.664165458e+02 5.664165458e+02 9.015915111e+01 9.015915111e+01 6.501916218e+02 6.501916218e+02 1.14 2.244397106e+02 2.244397106e+02 5.509726292e+02 5.509726292e+02 9.720790416e+01 9.720790416e+01 6.313501492e+02 6.313501492e+02 1.16 2.288175906e+02 2.288175906e+02 5.350628475e+02 5.350628475e+02 1.036396972e+02 1.036396972e+02 6.137541408e+02 6.137541408e+02 1.18 2.319869008e+02 2.319869008e+02 5.183342966e+02 5.183342966e+02 1.090121941e+02 1.090121941e+02 5.963089488e+02 5.963089488e+02 1.20 2.335567868e+02 2.335567868e+02 5.006321882e+02 5.006321882e+02 1.130866823e+02 1.130866823e+02 5.783480646e+02 5.783480646e+02 1.22 2.333588019e+02 2.333588019e+02 4.819426145e+02 4.819426145e+02 1.157706558e+02 1.157706558e+02 5.595157861e+02 5.595157861e+02 1.24 2.313805316e+02 2.313805316e+02 4.623479702e+02 4.623479702e+02 1.170736725e+02 1.170736725e+02 5.396479361e+02 5.396479361e+02 1.26 2.277148776e+02 2.277148776e+02 4.419925451e+02 4.419925451e+02 1.170736907e+02 1.170736907e+02 5.176973335e+02 5.176973335e+02 1.28 2.225217846e+02 2.225217846e+02 4.210564425e+02 4.210564425e+02 1.158917180e+02 1.158917180e+02 4.937231751e+02 4.937231751e+02 1.30 2.159997635e+02 2.159997635e+02 3.997361561e+02 3.997361561e+02 1.136729954e+02 1.136729954e+02 4.684222097e+02 4.684222097e+02 1.32 2.083650656e+02 2.083650656e+02 3.782304388e+02 3.782304388e+02 1.105732752e+02 1.105732752e+02 4.423729085e+02 4.423729085e+02 1.34 1.998368216e+02 1.998368216e+02 3.567303785e+02 3.567303785e+02 1.067490661e+02 1.067490661e+02 4.160507735e+02 4.160507735e+02 1.36 1.906267669e+02 1.906267669e+02 3.354127415e+02 3.354127415e+02 1.023509219e+02 1.023509219e+02 3.898417899e+02 3.898417899e+02 1.38 1.809324738e+02 1.809324738e+02 3.144358416e+02 3.144358416e+02 9.751905510e+01 9.751905510e+01 3.640545475e+02 3.640545475e+02 1.40 1.709332259e+02 1.709332259e+02 2.939373195e+02 2.939373195e+02 9.238069597e+01 9.238069597e+01 3.389311106e+02 3.389311106e+02 1.42 1.607878496e+02 1.607878496e+02 2.740333448e+02 2.740333448e+02 8.704874388e+01 8.704874388e+01 3.146567312e+02 3.146567312e+02 1.44 1.506339817e+02 1.506339817e+02 2.548188692e+02 2.548188692e+02 8.162136220e+01 8.162136220e+01 2.913684841e+02 2.913684841e+02 1.46 1.405883428e+02 1.405883428e+02 2.363685657e+02 2.363685657e+02 7.618223326e+01 7.618223326e+01 2.691628994e+02 2.691628994e+02 1.48 1.307477070e+02 1.307477070e+02 2.187382587e+02 2.187382587e+02 7.080126687e+01 7.080126687e+01 2.481026829e+02 2.481026829e+02 1.50 1.211903216e+02 1.211903216e+02 2.019666594e+02 2.019666594e+02 6.553559982e+01 6.553559982e+01 2.282226015e+02 2.282226015e+02 1.52 1.119775843e+02 1.119775843e+02 1.860772470e+02 1.860772470e+02 6.043076084e+01 6.043076084e+01 2.095346046e+02 2.095346046e+02 1.54 1.031558535e+02 1.031558535e+02 1.710802010e+02 1.710802010e+02 5.552191594e+01 5.552191594e+01 1.920322603e+02 1.920322603e+02 1.56 9.475828182e+01 9.475828182e+01 1.569742991e+02 1.569742991e+02 5.083512493e+01 5.083512493e+01 1.756945699e+02 1.756945699e+02 1.58 8.680660574e+01 8.680660574e+01 1.437487257e+02 1.437487257e+02 4.638856306e+01 4.638856306e+01 1.604892289e+02 1.604892289e+02 1.60 7.931284642e+01 7.931284642e+01 1.313847698e+02 1.313847698e+02 4.219367980e+01 4.219367980e+01 1.463754029e+02 1.463754029e+02 1.62 7.228088205e+01 7.228088205e+01 1.198573733e+02 1.198573733e+02 3.825627126e+01 3.825627126e+01 1.333060509e+02 1.333060509e+02 1.64 6.570786859e+01 6.570786859e+01 1.091365216e+02 1.091365216e+02 3.457745683e+01 3.457745683e+01 1.212298692e+02 1.212298692e+02 1.66 5.958552717e+01 5.958552717e+01 9.918846906e+01 9.918846906e+01 3.115455590e+01 3.115455590e+01 1.100929045e+02 1.100929045e+02 1.68 5.390129049e+01 5.390129049e+01 8.997683516e+01 8.997683516e+01 2.798186251e+01 2.798186251e+01 9.983987154e+01 9.983987154e+01 1.70 4.863930474e+01 4.863930474e+01 8.146354071e+01 8.146354071e+01 2.505132285e+01 2.505132285e+01 9.041521916e+01 9.041521916e+01 1.72 4.378129320e+01 4.378129320e+01 7.360959885e+01 7.360959885e+01 2.235312035e+01 2.235312035e+01 8.176397883e+01 8.176397883e+01 1.74 3.930729143e+01 3.930729143e+01 6.637577573e+01 6.637577573e+01 1.987617366e+01 1.987617366e+01 7.383242511e+01 7.383242511e+01 1.76 3.519626609e+01 3.519626609e+01 5.972313572e+01 5.972313572e+01 1.760855725e+01 1.760855725e+01 6.656858072e+01 6.656858072e+01 1.78 3.142662820e+01 3.142662820e+01 5.361347669e+01 5.361347669e+01 1.553785106e+01 1.553785106e+01 5.992259159e+01 5.992259159e+01 1.80 2.797665297e+01 2.797665297e+01 4.800966869e+01 4.800966869e+01 1.365142760e+01 1.365142760e+01 5.384698945e+01 5.384698945e+01 1.82 2.482481759e+01 2.482481759e+01 4.287592132e+01 4.287592132e+01 1.193668380e+01 1.193668380e+01 4.829686143e+01 4.829686143e+01 1.84 2.195006732e+01 2.195006732e+01 3.817797817e+01 3.817797817e+01 1.038122480e+01 1.038122480e+01 4.322993988e+01 4.322993988e+01 1.86 1.933202029e+01 1.933202029e+01 3.388325517e+01 3.388325517e+01 8.973006444e+00 8.973006444e+00 3.860664482e+01 3.860664482e+01 1.88 1.695111973e+01 1.695111973e+01 2.996093012e+01 2.996093012e+01 7.700442392e+00 7.700442392e+00 3.439007487e+01 3.439007487e+01 1.90 1.478874220e+01 1.478874220e+01 2.638199994e+01 2.638199994e+01 6.552481592e+00 6.552481592e+00 3.054595692e+01 3.054595692e+01 1.92 1.282726901e+01 1.282726901e+01 2.311929278e+01 2.311929278e+01 5.518660888e+00 5.518660888e+00 2.704256728e+01 2.704256728e+01 1.94 1.105012724e+01 1.105012724e+01 2.014744107e+01 2.014744107e+01 4.589137073e+00 4.589137073e+00 2.385063154e+01 2.385063154e+01 1.96 9.441806398e+00 9.441806398e+00 1.744284525e+01 1.744284525e+01 3.754702286e+00 3.754702286e+00 2.094320931e+01 2.094320931e+01 1.98 7.987855251e+00 7.987855251e+00 1.498360403e+01 1.498360403e+01 3.006785869e+00 3.006785869e+00 1.829556593e+01 1.829556593e+01 2.00 6.674863267e+00 6.674863267e+00 1.274938968e+01 1.274938968e+01 2.337446315e+00 2.337446315e+00 1.588503894e+01 1.588503894e+01 2.02 5.490430422e+00 5.490430422e+00 1.072136534e+01 1.072136534e+01 1.739354840e+00 1.739354840e+00 1.369090622e+01 1.369090622e+01 2.04 4.423128008e+00 4.423128008e+00 8.882123861e+00 8.882123861e+00 1.205772628e+00 1.205772628e+00 1.169425098e+01 1.169425098e+01 2.06 3.462453372e+00 3.462453372e+00 7.215619774e+00 7.215619774e+00 7.305237732e-01 7.305237732e-01 9.877831197e+00 9.877831197e+00 2.08 2.598780548e+00 2.598780548e+00 5.707094788e+00 5.707094788e+00 3.079651642e-01 3.079651642e-01 8.225953625e+00 8.225953625e+00 2.10 1.823307663e+00 1.823307663e+00 4.343000021e+00 4.343000021e+00 -6.704609890e-02 -6.704609890e-02 6.724353256e+00 6.724353256e+00 2.12 1.127995021e+00 1.127995021e+00 3.110909940e+00 3.110909940e+00 -3.991918796e-01 -3.991918796e-01 5.360071842e+00 5.360071842e+00 2.14 5.054980307e-01 5.054980307e-01 1.999427057e+00 1.999427057e+00 -6.927360154e-01 -6.927360154e-01 4.121324286e+00 4.121324286e+00 2.16 -5.089141370e-02 -5.089141370e-02 9.980979038e-01 9.980979038e-01 -9.515620870e-01 -9.515620870e-01 2.997385349e+00 2.997385349e+00 2.18 -5.472980511e-01 -5.472980511e-01 9.733355923e-02 9.733355923e-02 -1.179207853e+00 -1.179207853e+00 1.978491253e+00 1.978491253e+00 2.20 -9.893121212e-01 -9.893121212e-01 -7.116699455e-01 -7.116699455e-01 -1.378897064e+00 -1.378897064e+00 1.055741640e+00 1.055741640e+00 2.22 -1.382034182e+00 -1.382034182e+00 -1.436983897e+00 -1.436983897e+00 -1.553568585e+00 -1.553568585e+00 2.209847760e-01 2.209847760e-01 2.24 -1.730116193e+00 -1.730116193e+00 -2.086002569e+00 -2.086002569e+00 -1.705902779e+00 -1.705902779e+00 -5.332606458e-01 -5.332606458e-01 2.26 -2.037799320e+00 -2.037799320e+00 -2.665498531e+00 -2.665498531e+00 -1.838345150e+00 -1.838345150e+00 -1.213859859e+00 -1.213859859e+00 2.28 -2.308948569e+00 -2.308948569e+00 -3.181673409e+00 -3.181673409e+00 -1.953127037e+00 -1.953127037e+00 -1.827111509e+00 -1.827111509e+00 2.30 -2.547084573e+00 -2.547084573e+00 -3.640204552e+00 -3.640204552e+00 -2.052283338e+00 -2.052283338e+00 -2.378793320e+00 -2.378793320e+00 2.32 -2.755412819e+00 -2.755412819e+00 -4.046288016e+00 -4.046288016e+00 -2.137667336e+00 -2.137667336e+00 -2.874205498e+00 -2.874205498e+00 2.34 -2.936850413e+00 -2.936850413e+00 -4.404678004e+00 -4.404678004e+00 -2.210962689e+00 -2.210962689e+00 -3.318208253e+00 -3.318208253e+00 2.36 -3.094050667e+00 -3.094050667e+00 -4.719723164e+00 -4.719723164e+00 -2.273692953e+00 -2.273692953e+00 -3.715256089e+00 -3.715256089e+00 2.38 -3.229425677e+00 -3.229425677e+00 -4.995399959e+00 -4.995399959e+00 -2.327229039e+00 -2.327229039e+00 -4.069430503e+00 -4.069430503e+00 2.40 -3.345166993e+00 -3.345166993e+00 -5.235341828e+00 -5.235341828e+00 -2.372795095e+00 -2.372795095e+00 -4.384470008e+00 -4.384470008e+00 2.42 -3.443264628e+00 -3.443264628e+00 -5.442867155e+00 -5.442867155e+00 -2.411473458e+00 -2.411473458e+00 -4.663798599e+00 -4.663798599e+00 2.44 -3.525524476e+00 -3.525524476e+00 -5.621007587e+00 -5.621007587e+00 -2.444209267e+00 -2.444209267e+00 -4.910556270e+00 -4.910556270e+00 2.46 -3.593584268e+00 -3.593584268e+00 -5.772531943e+00 -5.772531943e+00 -2.471815334e+00 -2.471815334e+00 -5.127617852e+00 -5.127617852e+00 2.48 -3.648928242e+00 -3.648928242e+00 -5.899968054e+00 -5.899968054e+00 -2.494977888e+00 -2.494977888e+00 -5.317611371e+00 -5.317611371e+00 2.50 -3.692900565e+00 -3.692900565e+00 -6.005622821e+00 -6.005622821e+00 -2.514263616e+00 -2.514263616e+00 -5.482937950e+00 -5.482937950e+00 2.52 -3.726717635e+00 -3.726717635e+00 -6.091600638e+00 -6.091600638e+00 -2.530128414e+00 -2.530128414e+00 -5.625790096e+00 -5.625790096e+00 2.54 -3.751479382e+00 -3.751479382e+00 -6.159820363e+00 -6.159820363e+00 -2.542928057e+00 -2.542928057e+00 -5.748168495e+00 -5.748168495e+00 2.56 -3.768179590e+00 -3.768179590e+00 -6.212030880e+00 -6.212030880e+00 -2.552930786e+00 -2.552930786e+00 -5.851897372e+00 -5.851897372e+00 2.58 -3.777715372e+00 -3.777715372e+00 -6.249825413e+00 -6.249825413e+00 -2.560327703e+00 -2.560327703e+00 -5.938638571e+00 -5.938638571e+00 2.60 -3.780895869e+00 -3.780895869e+00 -6.274654716e+00 -6.274654716e+00 -2.565224741e+00 -2.565224741e+00 -6.009904460e+00 -6.009904460e+00 2.62 -3.778414445e+00 -3.778414445e+00 -6.287791496e+00 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