# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ni # implementation = 2025--Sharifi-H--Cr-Ni--LAMMPS--ipr1 # composition = CrNi # 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 2.130502057e+02 2.130502057e+02 nan nan 0.80 nan nan nan nan 1.989385661e+02 1.989385661e+02 nan nan 0.82 nan nan nan nan 1.857779404e+02 1.857779404e+02 nan nan 0.84 nan nan nan nan 1.734982971e+02 1.734982971e+02 nan nan 0.86 nan nan nan nan 1.620357348e+02 1.620357348e+02 nan nan 0.88 nan nan nan nan 1.513318086e+02 1.513318086e+02 nan nan 0.90 2.419192874e+02 2.419192874e+02 nan nan 1.413329494e+02 1.413329494e+02 nan nan 0.92 2.265296226e+02 2.265296226e+02 nan nan 1.319899588e+02 1.319899588e+02 nan nan 0.94 2.121177773e+02 2.121177773e+02 nan nan 1.232575690e+02 1.232575690e+02 nan nan 0.96 1.986183355e+02 1.986183355e+02 nan nan 1.150940580e+02 1.150940580e+02 nan nan 0.98 1.859708249e+02 1.859708249e+02 2.707280344e+02 2.707280344e+02 1.074609112e+02 1.074609112e+02 nan nan 1.00 1.741192626e+02 1.741192626e+02 2.537660665e+02 2.537660665e+02 1.003225227e+02 1.003225227e+02 3.524185171e+02 3.524185171e+02 1.02 1.630117541e+02 1.630117541e+02 2.378559354e+02 2.378559354e+02 9.364593259e+01 9.364593259e+01 3.290971175e+02 3.290971175e+02 1.04 1.526001364e+02 1.526001364e+02 2.229298340e+02 2.229298340e+02 8.740059165e+01 8.740059165e+01 3.072626090e+02 3.072626090e+02 1.06 1.428396590e+02 1.428396590e+02 2.089250140e+02 2.089250140e+02 8.155815345e+01 8.155815345e+01 2.868462085e+02 2.868462085e+02 1.08 1.336887003e+02 1.336887003e+02 1.957832600e+02 1.957832600e+02 7.609228794e+01 7.609228794e+01 2.677378702e+02 2.677378702e+02 1.10 1.251085119e+02 1.251085119e+02 1.834504436e+02 1.834504436e+02 7.097851442e+01 7.097851442e+01 2.498441342e+02 2.498441342e+02 1.12 1.170629886e+02 1.170629886e+02 1.718761440e+02 1.718761440e+02 6.619405155e+01 6.619405155e+01 2.330839500e+02 2.330839500e+02 1.14 1.095184618e+02 1.095184618e+02 1.610133223e+02 1.610133223e+02 6.171768228e+01 6.171768228e+01 2.173857159e+02 2.173857159e+02 1.16 1.024431764e+02 1.024431764e+02 1.508175918e+02 1.508175918e+02 5.752940815e+01 5.752940815e+01 2.026846040e+02 2.026846040e+02 1.18 9.602390039e+01 9.602390039e+01 1.415360104e+02 1.415360104e+02 5.375485826e+01 5.375485826e+01 1.892097922e+02 1.892097922e+02 1.20 9.035906168e+01 9.035906168e+01 1.332979172e+02 1.332979172e+02 5.046071635e+01 5.046071635e+01 1.770745226e+02 1.770745226e+02 1.22 8.523192444e+01 8.523192444e+01 1.258124950e+02 1.258124950e+02 4.750350755e+01 4.750350755e+01 1.659731430e+02 1.659731430e+02 1.24 8.048542058e+01 8.048542058e+01 1.188685430e+02 1.188685430e+02 4.477948830e+01 4.477948830e+01 1.556801746e+02 1.556801746e+02 1.26 7.600974466e+01 7.600974466e+01 1.123179361e+02 1.123179361e+02 4.221637852e+01 4.221637852e+01 1.460335119e+02 1.460335119e+02 1.28 7.173097312e+01 7.173097312e+01 1.060604518e+02 1.060604518e+02 3.976577651e+01 3.976577651e+01 1.369191142e+02 1.369191142e+02 1.30 6.760196279e+01 6.760196279e+01 1.000316370e+02 1.000316370e+02 3.739709333e+01 3.739709333e+01 1.282588223e+02 1.282588223e+02 1.32 6.359512724e+01 6.359512724e+01 9.419317729e+01 9.419317729e+01 3.509273888e+01 3.509273888e+01 1.200007374e+02 1.200007374e+02 1.34 5.969677147e+01 5.969677147e+01 8.852534483e+01 8.852534483e+01 3.284434691e+01 3.284434691e+01 1.121117124e+02 1.121117124e+02 1.36 5.590269951e+01 5.590269951e+01 8.302114257e+01 8.302114257e+01 3.064984843e+01 3.064984843e+01 1.045715602e+02 1.045715602e+02 1.38 5.221485517e+01 5.221485517e+01 7.768182551e+01 7.768182551e+01 2.851123390e+01 2.851123390e+01 9.736864401e+01 9.736864401e+01 1.40 4.863880021e+01 4.863880021e+01 7.251353800e+01 7.251353800e+01 2.643287357e+01 2.643287357e+01 9.049658678e+01 9.049658678e+01 1.42 4.518185970e+01 4.518185970e+01 6.752484025e+01 6.752484025e+01 2.442028251e+01 2.442028251e+01 8.395186833e+01 8.395186833e+01 1.44 4.185179709e+01 4.185179709e+01 6.272494095e+01 6.272494095e+01 2.247923881e+01 2.247923881e+01 7.773211613e+01 7.773211613e+01 1.46 3.865590390e+01 3.865590390e+01 5.812248149e+01 5.812248149e+01 2.061517801e+01 2.061517801e+01 7.183493738e+01 7.183493738e+01 1.48 3.560040975e+01 3.560040975e+01 5.372474710e+01 5.372474710e+01 1.883280110e+01 1.883280110e+01 6.625716651e+01 6.625716651e+01 1.50 3.269013642e+01 3.269013642e+01 4.953720350e+01 4.953720350e+01 1.713584516e+01 1.713584516e+01 6.099442650e+01 6.099442650e+01 1.52 2.992833321e+01 2.992833321e+01 4.556327501e+01 4.556327501e+01 1.552697470e+01 1.552697470e+01 5.604092096e+01 5.604092096e+01 1.54 2.731664468e+01 2.731664468e+01 4.180429912e+01 4.180429912e+01 1.400776133e+01 1.400776133e+01 5.138939307e+01 5.138939307e+01 1.56 2.485517113e+01 2.485517113e+01 3.825960448e+01 3.825960448e+01 1.257872512e+01 1.257872512e+01 4.703119920e+01 4.703119920e+01 1.58 2.254259049e+01 2.254259049e+01 3.492667095e+01 3.492667095e+01 1.123941688e+01 1.123941688e+01 4.295645828e+01 4.295645828e+01 1.60 2.037631889e+01 2.037631889e+01 3.180134105e+01 3.180134105e+01 9.988526173e+00 9.988526173e+00 3.915424933e+01 3.915424933e+01 1.62 1.835269077e+01 1.835269077e+01 2.887805754e+01 2.887805754e+01 8.824002315e+00 8.824002315e+00 3.561282145e+01 3.561282145e+01 1.64 1.646714570e+01 1.646714570e+01 2.615010991e+01 2.615010991e+01 7.743179781e+00 7.743179781e+00 3.231981229e+01 3.231981229e+01 1.66 1.471441226e+01 1.471441226e+01 2.360987683e+01 2.360987683e+01 6.742901658e+00 6.742901658e+00 2.926246197e+01 2.926246197e+01 1.68 1.308868193e+01 1.308868193e+01 2.124905613e+01 2.124905613e+01 5.819636346e+00 5.819636346e+00 2.642781187e+01 2.642781187e+01 1.70 1.158376896e+01 1.158376896e+01 1.905887600e+01 1.905887600e+01 4.969584917e+00 4.969584917e+00 2.380288395e+01 2.380288395e+01 1.72 1.019325359e+01 1.019325359e+01 1.703028368e+01 1.703028368e+01 4.188777290e+00 4.188777290e+00 2.137483734e+01 2.137483734e+01 1.74 8.910607167e+00 8.910607167e+00 1.515411036e+01 1.515411036e+01 3.473156367e+00 3.473156367e+00 1.913110130e+01 1.913110130e+01 1.76 7.729299351e+00 7.729299351e+00 1.342121190e+01 1.342121190e+01 2.818650155e+00 2.818650155e+00 1.705948510e+01 1.705948510e+01 1.78 6.642887692e+00 6.642887692e+00 1.182258539e+01 1.182258539e+01 2.221232102e+00 2.221232102e+00 1.514826536e+01 1.514826536e+01 1.80 5.645090686e+00 5.645090686e+00 1.034946457e+01 1.034946457e+01 1.676970410e+00 1.676970410e+00 1.338625288e+01 1.338625288e+01 1.82 4.729845689e+00 4.729845689e+00 8.993395660e+00 8.993395660e+00 1.182067223e+00 1.182067223e+00 1.176283994e+01 1.176283994e+01 1.84 3.891353193e+00 3.891353193e+00 7.746295278e+00 7.746295278e+00 7.328886806e-01 7.328886806e-01 1.026802827e+01 1.026802827e+01 1.86 3.124109100e+00 3.124109100e+00 6.600492319e+00 6.600492319e+00 3.259869689e-01 3.259869689e-01 8.892450611e+00 8.892450611e+00 1.88 2.422926553e+00 2.422926553e+00 5.548756051e+00 5.548756051e+00 -4.188463092e-02 -4.188463092e-02 7.627378086e+00 7.627378086e+00 1.90 1.782948917e+00 1.782948917e+00 4.584312761e+00 4.584312761e+00 -3.737626083e-01 -3.737626083e-01 6.464715304e+00 6.464715304e+00 1.92 1.199655308e+00 1.199655308e+00 3.700852162e+00 3.700852162e+00 -6.724690792e-01 -6.724690792e-01 5.396987332e+00 5.396987332e+00 1.94 6.688599573e-01 6.688599573e-01 2.892525280e+00 2.892525280e+00 -9.406117679e-01 -9.406117679e-01 4.417319774e+00 4.417319774e+00 1.96 1.867066710e-01 1.867066710e-01 2.153936256e+00 2.153936256e+00 -1.180587283e+00 -1.180587283e+00 3.519403149e+00 3.519403149e+00 1.98 -2.503411329e-01 -2.503411329e-01 1.480128339e+00 1.480128339e+00 -1.394587354e+00 -1.394587354e+00 2.697444786e+00 2.697444786e+00 2.00 -6.455335775e-01 -6.455335775e-01 8.665389858e-01 8.665389858e-01 -1.584620543e+00 -1.584620543e+00 1.946110751e+00 1.946110751e+00 2.02 -1.001899036e+00 -1.001899036e+00 3.089129359e-01 3.089129359e-01 -1.752555008e+00 -1.752555008e+00 1.260432996e+00 1.260432996e+00 2.04 -1.322270572e+00 -1.322270572e+00 -1.967336595e-01 -1.967336595e-01 -1.900135777e+00 -1.900135777e+00 6.357684212e-01 6.357684212e-01 2.06 -1.609297857e+00 -1.609297857e+00 -6.541297029e-01 -6.541297029e-01 -2.028992331e+00 -2.028992331e+00 6.777781369e-02 6.777781369e-02 2.08 -1.865458291e+00 -1.865458291e+00 -1.066764530e+00 -1.066764530e+00 -2.140645692e+00 -2.140645692e+00 -4.475936731e-01 -4.475936731e-01 2.10 -2.093067496e+00 -2.093067496e+00 -1.437902414e+00 -1.437902414e+00 -2.236515082e+00 -2.236515082e+00 -9.141339659e-01 -9.141339659e-01 2.12 -2.294289176e+00 -2.294289176e+00 -1.770596197e+00 -1.770596197e+00 -2.317924176e+00 -2.317924176e+00 -1.335377781e+00 -1.335377781e+00 2.14 -2.471144403e+00 -2.471144403e+00 -2.067700146e+00 -2.067700146e+00 -2.386106986e+00 -2.386106986e+00 -1.714626374e+00 -1.714626374e+00 2.16 -2.625520379e+00 -2.625520379e+00 -2.331882049e+00 -2.331882049e+00 -2.442213382e+00 -2.442213382e+00 -2.054964031e+00 -2.054964031e+00 2.18 -2.759178650e+00 -2.759178650e+00 -2.565634627e+00 -2.565634627e+00 -2.487314275e+00 -2.487314275e+00 -2.359271782e+00 -2.359271782e+00 2.20 -2.873762865e+00 -2.873762865e+00 -2.771286479e+00 -2.771286479e+00 -2.522406475e+00 -2.522406475e+00 -2.630240250e+00 -2.630240250e+00 2.22 -2.970806071e+00 -2.970806071e+00 -2.951011959e+00 -2.951011959e+00 -2.548417259e+00 -2.548417259e+00 -2.870381683e+00 -2.870381683e+00 2.24 -3.051737562e+00 -3.051737562e+00 -3.106840560e+00 -3.106840560e+00 -2.566208627e+00 -2.566208627e+00 -3.082041224e+00 -3.082041224e+00 2.26 -3.117889350e+00 -3.117889350e+00 -3.240665873e+00 -3.240665873e+00 -2.576581302e+00 -2.576581302e+00 -3.267407473e+00 -3.267407473e+00 2.28 -3.170502228e+00 -3.170502228e+00 -3.354254001e+00 -3.354254001e+00 -2.580278458e+00 -2.580278458e+00 -3.428522387e+00 -3.428522387e+00 2.30 -3.210731486e+00 -3.210731486e+00 -3.449251483e+00 -3.449251483e+00 -2.577989194e+00 -2.577989194e+00 -3.567290554e+00 -3.567290554e+00 2.32 -3.239652287e+00 -3.239652287e+00 -3.527192747e+00 -3.527192747e+00 -2.570351777e+00 -2.570351777e+00 -3.685487899e+00 -3.685487899e+00 2.34 -3.258264718e+00 -3.258264718e+00 -3.589507118e+00 -3.589507118e+00 -2.557956640e+00 -2.557956640e+00 -3.784769837e+00 -3.784769837e+00 2.36 -3.267498541e+00 -3.267498541e+00 -3.637525407e+00 -3.637525407e+00 -2.541349160e+00 -2.541349160e+00 -3.866678920e+00 -3.866678920e+00 2.38 -3.268226351e+00 -3.268226351e+00 -3.672497707e+00 -3.672497707e+00 -2.521038014e+00 -2.521038014e+00 -3.932663601e+00 -3.932663601e+00 2.40 -3.261548716e+00 -3.261548716e+00 -3.695973797e+00 -3.695973797e+00 -2.497684813e+00 -2.497684813e+00 -3.984459349e+00 -3.984459349e+00 2.42 -3.248785099e+00 -3.248785099e+00 -3.709791262e+00 -3.709791262e+00 -2.472097552e+00 -2.472097552e+00 -4.024076825e+00 -4.024076825e+00 2.44 -3.231086449e+00 -3.231086449e+00 -3.715559154e+00 -3.715559154e+00 -2.444971788e+00 -2.444971788e+00 -4.053286662e+00 -4.053286662e+00 2.46 -3.209433333e+00 -3.209433333e+00 -3.714655695e+00 -3.714655695e+00 -2.416888789e+00 -2.416888789e+00 -4.073619530e+00 -4.073619530e+00 2.48 -3.184657122e+00 -3.184657122e+00 -3.708256710e+00 -3.708256710e+00 -2.388328987e+00 -2.388328987e+00 -4.086394403e+00 -4.086394403e+00 2.50 -3.157458831e+00 -3.157458831e+00 -3.697360917e+00 -3.697360917e+00 -2.359683796e+00 -2.359683796e+00 -4.092744433e+00 -4.092744433e+00 2.52 -3.128425862e+00 -3.128425862e+00 -3.682812430e+00 -3.682812430e+00 -2.331265973e+00 -2.331265973e+00 -4.093639990e+00 -4.093639990e+00 2.54 -3.098046889e+00 -3.098046889e+00 -3.665320744e+00 -3.665320744e+00 -2.303318669e+00 -2.303318669e+00 -4.089909173e+00 -4.089909173e+00 2.56 -3.066725020e+00 -3.066725020e+00 -3.645478450e+00 -3.645478450e+00 -2.276023300e+00 -2.276023300e+00 -4.082255991e+00 -4.082255991e+00 2.58 -3.034789474e+00 -3.034789474e+00 -3.623776934e+00 -3.623776934e+00 -2.249506416e+00 -2.249506416e+00 -4.071276508e+00 -4.071276508e+00 2.60 -3.002505889e+00 -3.002505889e+00 -3.600620259e+00 -3.600620259e+00 -2.223845711e+00 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