# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Cr-Fe # implementation = 2025--Sharifi-H--Cu-Cr-Fe--LAMMPS--ipr1 # composition = CrCu # 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 1.871666088e+02 1.871666088e+02 nan nan 0.80 nan nan nan nan 1.742992517e+02 1.742992517e+02 nan nan 0.82 nan nan nan nan 1.622794328e+02 1.622794328e+02 nan nan 0.84 nan nan nan nan 1.510533733e+02 1.510533733e+02 nan nan 0.86 nan nan nan nan 1.405727127e+02 1.405727127e+02 nan nan 0.88 nan nan nan nan 1.307926506e+02 1.307926506e+02 nan nan 0.90 2.657102766e+02 2.657102766e+02 nan nan 1.216708834e+02 1.216708834e+02 nan nan 0.92 2.462219701e+02 2.462219701e+02 nan nan 1.131670902e+02 1.131670902e+02 nan nan 0.94 2.282045496e+02 2.282045496e+02 nan nan 1.052426917e+02 1.052426917e+02 nan nan 0.96 2.115464217e+02 2.115464217e+02 nan nan 9.786076604e+01 9.786076604e+01 nan nan 0.98 1.961433299e+02 1.961433299e+02 3.868822121e+02 3.868822121e+02 9.098604779e+01 9.098604779e+01 nan nan 1.00 1.818982019e+02 1.818982019e+02 3.568878086e+02 3.568878086e+02 8.458496006e+01 8.458496006e+01 3.696912567e+02 3.696912567e+02 1.02 1.687208777e+02 1.687208777e+02 3.289632367e+02 3.289632367e+02 7.862567053e+01 7.862567053e+01 3.447667525e+02 3.447667525e+02 1.04 1.565278063e+02 1.565278063e+02 3.030933548e+02 3.030933548e+02 7.307811188e+01 7.307811188e+01 3.209498200e+02 3.209498200e+02 1.06 1.452417534e+02 1.452417534e+02 2.792160802e+02 2.792160802e+02 6.791395543e+01 6.791395543e+01 2.981579426e+02 2.981579426e+02 1.08 1.347913981e+02 1.347913981e+02 2.572389102e+02 2.572389102e+02 6.310656829e+01 6.310656829e+01 2.765376322e+02 2.765376322e+02 1.10 1.250862728e+02 1.250862728e+02 2.370181446e+02 2.370181446e+02 5.861452365e+01 5.861452365e+01 2.561364018e+02 2.561364018e+02 1.12 1.159832178e+02 1.159832178e+02 2.183234203e+02 2.183234203e+02 5.435943683e+01 5.435943683e+01 2.368755273e+02 2.368755273e+02 1.14 1.074839288e+02 1.074839288e+02 2.011078290e+02 2.011078290e+02 5.035784626e+01 5.035784626e+01 2.188270969e+02 2.188270969e+02 1.16 9.958542491e+01 9.958542491e+01 1.853133342e+02 1.853133342e+02 4.662168236e+01 4.662168236e+01 2.020257377e+02 2.020257377e+02 1.18 9.226833546e+01 9.226833546e+01 1.708584625e+02 1.708584625e+02 4.315055527e+01 4.315055527e+01 1.864613516e+02 1.864613516e+02 1.20 8.550293519e+01 8.550293519e+01 1.576486971e+02 1.576486971e+02 3.993596018e+01 3.993596018e+01 1.720936587e+02 1.720936587e+02 1.22 7.925356854e+01 7.925356854e+01 1.455839216e+02 1.455839216e+02 3.696438155e+01 3.696438155e+01 1.588630653e+02 1.588630653e+02 1.24 7.348185463e+01 7.348185463e+01 1.345636059e+02 1.345636059e+02 3.421952782e+01 3.421952782e+01 1.466986629e+02 1.466986629e+02 1.26 6.814893677e+01 6.814893677e+01 1.244903061e+02 1.244903061e+02 3.168391316e+01 3.168391316e+01 1.355240205e+02 1.355240205e+02 1.28 6.321700538e+01 6.321700538e+01 1.152719220e+02 1.152719220e+02 2.933992219e+01 2.933992219e+01 1.252612996e+02 1.252612996e+02 1.30 5.865027795e+01 5.865027795e+01 1.068230154e+02 1.068230154e+02 2.717051677e+01 2.717051677e+01 1.158340884e+02 1.158340884e+02 1.32 5.441557794e+01 5.441557794e+01 9.906545526e+01 9.906545526e+01 2.515968555e+01 2.515968555e+01 1.071692715e+02 1.071692715e+02 1.34 5.048261522e+01 5.048261522e+01 9.192859823e+01 9.192859823e+01 2.329270517e+01 2.329270517e+01 9.919819465e+01 9.919819465e+01 1.36 4.682405261e+01 4.682405261e+01 8.534916844e+01 8.534916844e+01 2.155628868e+01 2.155628868e+01 9.185732889e+01 9.185732889e+01 1.38 4.341547389e+01 4.341547389e+01 7.927086743e+01 7.927086743e+01 1.993856115e+01 1.993856115e+01 8.508849773e+01 8.508849773e+01 1.40 4.023523638e+01 4.023523638e+01 7.364386069e+01 7.364386069e+01 1.842898841e+01 1.842898841e+01 7.883884789e+01 7.883884789e+01 1.42 3.726425505e+01 3.726425505e+01 6.842421367e+01 6.842421367e+01 1.701828608e+01 1.701828608e+01 7.306066484e+01 7.306066484e+01 1.44 3.448575830e+01 3.448575830e+01 6.357331355e+01 6.357331355e+01 1.569830545e+01 1.569830545e+01 6.771108168e+01 6.771108168e+01 1.46 3.188501394e+01 3.188501394e+01 5.905726849e+01 5.905726849e+01 1.446190927e+01 1.446190927e+01 6.275171604e+01 6.275171604e+01 1.48 2.944903113e+01 2.944903113e+01 5.484633975e+01 5.484633975e+01 1.330284621e+01 1.330284621e+01 5.814827601e+01 5.814827601e+01 1.50 2.716627272e+01 2.716627272e+01 5.091442022e+01 5.091442022e+01 1.221562991e+01 1.221562991e+01 5.387016043e+01 5.387016043e+01 1.52 2.502642947e+01 2.502642947e+01 4.723855805e+01 4.723855805e+01 1.119542671e+01 1.119542671e+01 4.989006463e+01 4.989006463e+01 1.54 2.302024529e+01 2.302024529e+01 4.379852474e+01 4.379852474e+01 1.023795073e+01 1.023795073e+01 4.618359813e+01 4.618359813e+01 1.56 2.113936670e+01 2.113936670e+01 4.057639407e+01 4.057639407e+01 9.339334975e+00 9.339334975e+00 4.272889287e+01 4.272889287e+01 1.58 1.937620293e+01 1.937620293e+01 3.755623214e+01 3.755623214e+01 8.496077472e+00 8.496077472e+00 3.950631434e+01 3.950631434e+01 1.60 1.772380752e+01 1.772380752e+01 3.472384913e+01 3.472384913e+01 7.705011056e+00 7.705011056e+00 3.649822898e+01 3.649822898e+01 1.62 1.617578288e+01 1.617578288e+01 3.206654701e+01 3.206654701e+01 6.963245667e+00 6.963245667e+00 3.368875516e+01 3.368875516e+01 1.64 1.472620001e+01 1.472620001e+01 2.957289763e+01 2.957289763e+01 6.268119592e+00 6.268119592e+00 3.106354064e+01 3.106354064e+01 1.66 1.336953173e+01 1.336953173e+01 2.723254934e+01 2.723254934e+01 5.617159576e+00 5.617159576e+00 2.860956671e+01 2.860956671e+01 1.68 1.210059791e+01 1.210059791e+01 2.503608945e+01 2.503608945e+01 5.008048734e+00 5.008048734e+00 2.631498370e+01 2.631498370e+01 1.70 1.091452100e+01 1.091452100e+01 2.297491920e+01 2.297491920e+01 4.438601192e+00 4.438601192e+00 2.416896927e+01 2.416896927e+01 1.72 9.806690534e+00 9.806690534e+00 2.104114492e+01 2.104114492e+01 3.906742460e+00 3.906742460e+00 2.216160658e+01 2.216160658e+01 1.74 8.772734946e+00 8.772734946e+00 1.922748758e+01 1.922748758e+01 3.410494563e+00 3.410494563e+00 2.028377943e+01 2.028377943e+01 1.76 7.808499615e+00 7.808499615e+00 1.752720782e+01 1.752720782e+01 2.947965085e+00 2.947965085e+00 1.852708545e+01 1.852708545e+01 1.78 6.910029828e+00 6.910029828e+00 1.593404570e+01 1.593404570e+01 2.517342905e+00 2.517342905e+00 1.688376976e+01 1.688376976e+01 1.80 6.073557597e+00 6.073557597e+00 1.444219820e+01 1.444219820e+01 2.116913807e+00 2.116913807e+00 1.534670137e+01 1.534670137e+01 1.82 5.295492255e+00 5.295492255e+00 1.304619512e+01 1.304619512e+01 1.745036220e+00 1.745036220e+00 1.390927499e+01 1.390927499e+01 1.84 4.572412761e+00 4.572412761e+00 1.174081056e+01 1.174081056e+01 1.400129976e+00 1.400129976e+00 1.256534020e+01 1.256534020e+01 1.86 3.901061683e+00 3.901061683e+00 1.052104874e+01 1.052104874e+01 1.080675509e+00 1.080675509e+00 1.130916628e+01 1.130916628e+01 1.88 3.278340565e+00 3.278340565e+00 9.382132436e+00 9.382132436e+00 7.852107462e-01 7.852107462e-01 1.013540351e+01 1.013540351e+01 1.90 2.701306169e+00 2.701306169e+00 8.319509734e+00 8.319509734e+00 5.123324591e-01 5.123324591e-01 9.039062372e+00 9.039062372e+00 1.92 2.167167291e+00 2.167167291e+00 7.328850504e+00 7.328850504e+00 2.606978068e-01 2.606978068e-01 8.015489434e+00 8.015489434e+00 1.94 1.673281865e+00 1.673281865e+00 6.406031628e+00 6.406031628e+00 2.902573808e-02 2.902573808e-02 7.060347432e+00 7.060347432e+00 1.96 1.217154113e+00 1.217154113e+00 5.547134783e+00 5.547134783e+00 -1.839018670e-01 -1.839018670e-01 6.169596789e+00 6.169596789e+00 1.98 7.964316282e-01 7.964316282e-01 4.748444448e+00 4.748444448e+00 -3.792393813e-01 -3.792393813e-01 5.339475306e+00 5.339475306e+00 2.00 4.089022580e-01 4.089022580e-01 4.006445309e+00 4.006445309e+00 -5.580769892e-01 -5.580769892e-01 4.566477066e+00 4.566477066e+00 2.02 5.249073853e-02 5.249073853e-02 3.317819004e+00 3.317819004e+00 -7.214406312e-01 -7.214406312e-01 3.847321323e+00 3.847321323e+00 2.04 -2.747454482e-01 -2.747454482e-01 2.679439565e+00 2.679439565e+00 -8.702926700e-01 -8.702926700e-01 3.178920780e+00 3.178920780e+00 2.06 -5.746287651e-01 -5.746287651e-01 2.088357218e+00 2.088357218e+00 -1.005538436e+00 -1.005538436e+00 2.558361750e+00 2.558361750e+00 2.08 -8.488785472e-01 -8.488785472e-01 1.541776335e+00 1.541776335e+00 -1.128035759e+00 -1.128035759e+00 1.982881942e+00 1.982881942e+00 2.10 -1.099117945e+00 -1.099117945e+00 1.037046522e+00 1.037046522e+00 -1.238597999e+00 -1.238597999e+00 1.449862750e+00 1.449862750e+00 2.12 -1.326878973e+00 -1.326878973e+00 5.716560782e-01 5.716560782e-01 -1.337995943e+00 -1.337995943e+00 9.568280454e-01 9.568280454e-01 2.14 -1.533607313e+00 -1.533607313e+00 1.432256613e-01 1.432256613e-01 -1.426952446e+00 -1.426952446e+00 5.014315750e-01 5.014315750e-01 2.16 -1.720666861e+00 -1.720666861e+00 -2.504978222e-01 -2.504978222e-01 -1.506088064e+00 -1.506088064e+00 8.144824669e-02 8.144824669e-02 2.18 -1.889344052e+00 -1.889344052e+00 -6.116502490e-01 -6.116502490e-01 -1.576209917e+00 -1.576209917e+00 -3.052314108e-01 -3.052314108e-01 2.20 -2.040851966e+00 -2.040851966e+00 -9.422652467e-01 -9.422652467e-01 -1.637877527e+00 -1.637877527e+00 -6.606065852e-01 -6.606065852e-01 2.22 -2.176334222e+00 -2.176334222e+00 -1.244267229e+00 -1.244267229e+00 -1.691658867e+00 -1.691658867e+00 -9.865713205e-01 -9.865713205e-01 2.24 -2.296868675e+00 -2.296868675e+00 -1.519477205e+00 -1.519477205e+00 -1.738106400e+00 -1.738106400e+00 -1.284919458e+00 -1.284919458e+00 2.26 -2.403470923e+00 -2.403470923e+00 -1.769623340e+00 -1.769623340e+00 -1.777741870e+00 -1.777741870e+00 -1.557349387e+00 -1.557349387e+00 2.28 -2.497097640e+00 -2.497097640e+00 -1.996335539e+00 -1.996335539e+00 -1.811057775e+00 -1.811057775e+00 -1.805468609e+00 -1.805468609e+00 2.30 -2.578649734e+00 -2.578649734e+00 -2.201149144e+00 -2.201149144e+00 -1.838518773e+00 -1.838518773e+00 -2.030798108e+00 -2.030798108e+00 2.32 -2.648975344e+00 -2.648975344e+00 -2.385510166e+00 -2.385510166e+00 -1.860563050e+00 -1.860563050e+00 -2.234776549e+00 -2.234776549e+00 2.34 -2.708872686e+00 -2.708872686e+00 -2.550780233e+00 -2.550780233e+00 -1.877603618e+00 -1.877603618e+00 -2.418764293e+00 -2.418764293e+00 2.36 -2.759092749e+00 -2.759092749e+00 -2.698241269e+00 -2.698241269e+00 -1.890029564e+00 -1.890029564e+00 -2.584047250e+00 -2.584047250e+00 2.38 -2.800341858e+00 -2.800341858e+00 -2.829099923e+00 -2.829099923e+00 -1.898207248e+00 -1.898207248e+00 -2.731840554e+00 -2.731840554e+00 2.40 -2.833284098e+00 -2.833284098e+00 -2.944491752e+00 -2.944491752e+00 -1.902481445e+00 -1.902481445e+00 -2.863292088e+00 -2.863292088e+00 2.42 -2.858543618e+00 -2.858543618e+00 -3.045485180e+00 -3.045485180e+00 -1.903176433e+00 -1.903176433e+00 -2.979486639e+00 -2.979486639e+00 2.44 -2.876706815e+00 -2.876706815e+00 -3.133085243e+00 -3.133085243e+00 -1.900597039e+00 -1.900597039e+00 -3.081454225e+00 -3.081454225e+00 2.46 -2.888324403e+00 -2.888324403e+00 -3.208237123e+00 -3.208237123e+00 -1.895029627e+00 -1.895029627e+00 -3.170168663e+00 -3.170168663e+00 2.48 -2.893913376e+00 -2.893913376e+00 -3.271829499e+00 -3.271829499e+00 -1.886743043e+00 -1.886743043e+00 -3.246547766e+00 -3.246547766e+00 2.50 -2.893959588e+00 -2.893959588e+00 -3.324698662e+00 -3.324698662e+00 -1.875989985e+00 -1.875989985e+00 -3.311461354e+00 -3.311461354e+00 2.52 -2.888934655e+00 -2.888934655e+00 -3.367651698e+00 -3.367651698e+00 -1.863017948e+00 -1.863017948e+00 -3.365751752e+00 -3.365751752e+00 2.54 -2.879293898e+00 -2.879293898e+00 -3.401464339e+00 -3.401464339e+00 -1.848067541e+00 -1.848067541e+00 -3.410228308e+00 -3.410228308e+00 2.56 -2.865460532e+00 -2.865460532e+00 -3.426860441e+00 -3.426860441e+00 -1.831361641e+00 -1.831361641e+00 -3.445646927e+00 -3.445646927e+00 2.58 -2.847827144e+00 -2.847827144e+00 -3.444514485e+00 -3.444514485e+00 -1.813106098e+00 -1.813106098e+00 -3.472712641e+00 -3.472712641e+00 2.60 -2.826757814e+00 -2.826757814e+00 -3.455054890e+00 -3.455054890e+00 -1.793490861e+00 -1.793490861e+00 -3.492083004e+00 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