# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Mendelev-M-I--Ni-Co-Cr # implementation = 2024--Mendelev-M-I--Ni-Co-Cr--LAMMPS--ipr1 # composition = CoCr # 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 2024-11-27 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 nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan 3.967792616e+05 3.967792616e+05 nan nan 0.84 nan nan nan nan 2.913510449e+05 2.913510449e+05 nan nan 0.86 nan nan nan nan 2.150201122e+05 2.150201122e+05 nan nan 0.88 nan nan nan nan 1.595716468e+05 1.595716468e+05 nan nan 0.90 nan nan nan nan 1.190420793e+05 1.190420793e+05 nan nan 0.92 5.415790981e+05 5.415790981e+05 nan nan 8.924197423e+04 8.924197423e+04 nan nan 0.94 4.300000106e+05 4.300000106e+05 nan nan 6.720697180e+04 6.720697180e+04 nan nan 0.96 3.300512601e+05 3.300512601e+05 nan nan 5.082488965e+04 5.082488965e+04 nan nan 0.98 2.528835975e+05 2.528835975e+05 nan nan 3.858151699e+04 3.858151699e+04 nan nan 1.00 1.945863123e+05 1.945863123e+05 nan nan 2.938488295e+04 2.938488295e+04 nan nan 1.02 1.503334984e+05 1.503334984e+05 nan nan 2.244267110e+04 2.244267110e+04 nan nan 1.04 1.165874637e+05 1.165874637e+05 3.603987146e+05 3.603987146e+05 1.717702816e+04 1.717702816e+04 4.430199191e+05 4.430199191e+05 1.06 9.074058568e+04 9.074058568e+04 2.818068114e+05 2.818068114e+05 1.317069146e+04 1.317069146e+04 3.499768421e+05 3.499768421e+05 1.08 7.086022246e+04 7.086022246e+04 2.211566150e+05 2.211566150e+05 1.012923881e+04 1.012923881e+04 2.748395166e+05 2.748395166e+05 1.10 5.550668287e+04 5.550668287e+04 1.741606456e+05 1.741606456e+05 7.813409360e+03 7.813409360e+03 2.165875195e+05 2.165875195e+05 1.12 4.360265415e+04 4.360265415e+04 1.376018305e+05 1.376018305e+05 6.044040568e+03 6.044040568e+03 1.712483700e+05 1.712483700e+05 1.14 3.433828283e+04 3.433828283e+04 1.090547936e+05 1.090547936e+05 4.687723780e+03 4.687723780e+03 1.358264400e+05 1.358264400e+05 1.16 2.710175606e+04 2.710175606e+04 8.668307006e+04 8.668307006e+04 3.644776983e+03 3.644776983e+03 1.080522526e+05 1.080522526e+05 1.18 2.142897006e+04 2.142897006e+04 6.908970489e+04 6.908970489e+04 2.840421213e+03 2.840421213e+03 8.619882314e+04 8.619882314e+04 1.20 1.696645746e+04 1.696645746e+04 5.520736805e+04 5.520736805e+04 2.218340629e+03 2.218340629e+03 6.894632703e+04 6.894632703e+04 1.22 1.344784819e+04 1.344784819e+04 4.421745549e+04 4.421745549e+04 1.735945979e+03 1.735945979e+03 5.528201422e+04 5.528201422e+04 1.24 1.068047849e+04 1.068047849e+04 3.548965223e+04 3.548965223e+04 1.360920190e+03 1.360920190e+03 4.442560361e+04 4.442560361e+04 1.26 8.499672493e+03 8.499672493e+03 2.853679115e+04 2.853679115e+04 1.068660800e+03 1.068660800e+03 3.577360495e+04 3.577360495e+04 1.28 6.776641926e+03 6.776641926e+03 2.298111765e+04 2.298111765e+04 8.403925225e+02 8.403925225e+02 2.885773835e+04 2.885773835e+04 1.30 5.411929383e+03 5.411929383e+03 1.852872091e+04 1.852872091e+04 6.617448291e+02 6.617448291e+02 2.331347257e+04 2.331347257e+04 1.32 4.328562611e+03 4.328562611e+03 1.495012083e+04 1.495012083e+04 5.216624236e+02 5.216624236e+02 1.885610145e+04 1.885610145e+04 1.34 3.466755820e+03 3.466755820e+03 1.207646320e+04 1.207646320e+04 4.116154541e+02 4.116154541e+02 1.526252597e+04 1.526252597e+04 1.36 2.779895646e+03 2.779895646e+03 9.770956027e+03 9.770956027e+03 3.250066531e+02 3.250066531e+02 1.236503625e+04 1.236503625e+04 1.38 2.231494030e+03 2.231494030e+03 7.917371757e+03 7.917371757e+03 2.567267752e+02 2.567267752e+02 1.003330817e+04 1.003330817e+04 1.40 1.792904214e+03 1.792904214e+03 6.424187416e+03 6.424187416e+03 2.028152809e+02 2.028152809e+02 8.153064650e+03 8.153064650e+03 1.42 1.441580711e+03 1.441580711e+03 5.219133010e+03 5.219133010e+03 1.602060750e+02 1.602060750e+02 6.633917811e+03 6.633917811e+03 1.44 1.159744315e+03 1.159744315e+03 4.244970145e+03 4.244970145e+03 1.265160249e+02 1.265160249e+02 5.404264140e+03 5.404264140e+03 1.46 9.333608832e+02 9.333608832e+02 3.456203219e+03 3.456203219e+03 9.986366053e+01 9.986366053e+01 4.407234416e+03 4.407234416e+03 1.48 7.513316697e+02 7.513316697e+02 2.816580863e+03 2.816580863e+03 7.876080008e+01 7.876080008e+01 3.597530145e+03 3.597530145e+03 1.50 6.048287553e+02 6.048287553e+02 2.297144552e+03 2.297144552e+03 6.203087324e+01 6.203087324e+01 2.938975844e+03 2.938975844e+03 1.52 4.868111350e+02 4.868111350e+02 1.874716560e+03 1.874716560e+03 4.874341291e+01 4.874341291e+01 2.402618217e+03 2.402618217e+03 1.54 3.916590662e+02 3.916590662e+02 1.530718836e+03 1.530718836e+03 3.816414902e+01 3.816414902e+01 1.965230073e+03 1.965230073e+03 1.56 3.148810447e+02 3.148810447e+02 1.250240836e+03 1.250240836e+03 2.971682415e+01 2.971682415e+01 1.608143448e+03 1.608143448e+03 1.58 2.528850542e+02 2.528850542e+02 1.021288597e+03 1.021288597e+03 2.295343354e+01 2.295343354e+01 1.316327045e+03 1.316327045e+03 1.60 2.028036911e+02 2.028036911e+02 8.342191226e+02 8.342191226e+02 1.753131460e+01 1.753131460e+01 1.077641813e+03 1.077641813e+03 1.62 1.623544452e+02 1.623544452e+02 6.812802794e+02 6.812802794e+02 1.319373621e+01 1.319373621e+01 8.822689470e+02 8.822689470e+02 1.64 1.297033493e+02 1.297033493e+02 5.562012796e+02 5.562012796e+02 9.740446619e+00 9.740446619e+00 7.222499439e+02 7.222499439e+02 1.66 1.033587100e+02 1.033587100e+02 4.538789724e+02 4.538789724e+02 7.004232747e+00 7.004232747e+00 5.911171082e+02 5.911171082e+02 1.68 8.210993649e+01 8.210993649e+01 3.701533079e+02 3.701533079e+02 4.845092211e+00 4.845092211e+00 4.836066342e+02 4.836066342e+02 1.70 6.497694136e+01 6.497694136e+01 3.016309659e+02 3.016309659e+02 3.147511181e+00 3.147511181e+00 3.954278698e+02 3.954278698e+02 1.72 5.116707054e+01 5.116707054e+01 2.455438431e+02 2.455438431e+02 1.818021240e+00 1.818021240e+00 3.230801323e+02 3.230801323e+02 1.74 4.003908614e+01 4.003908614e+01 1.996311350e+02 1.996311350e+02 7.802196963e-01 7.802196963e-01 2.637065438e+02 2.637065438e+02 1.76 3.107437272e+01 3.107437272e+01 1.620462044e+02 1.620462044e+02 -2.667680314e-02 -2.667680314e-02 2.149689970e+02 2.149689970e+02 1.78 2.385490625e+01 2.385490625e+01 1.312825991e+02 1.312825991e+02 -6.535360818e-01 -6.535360818e-01 1.749683627e+02 1.749683627e+02 1.80 1.804528908e+01 1.804528908e+01 1.061095925e+02 1.061095925e+02 -1.143765254e+00 -1.143765254e+00 1.421547646e+02 1.421547646e+02 1.82 1.336027686e+01 1.336027686e+01 8.549680876e+01 8.549680876e+01 -1.541277341e+00 -1.541277341e+00 1.152317113e+02 1.152317113e+02 1.84 9.575565385e+00 9.575565385e+00 6.860576677e+01 6.860576677e+01 -1.876075524e+00 -1.876075524e+00 9.313882749e+01 9.313882749e+01 1.86 6.528034086e+00 6.528034086e+00 5.477362004e+01 5.477362004e+01 -2.158875699e+00 -2.158875699e+00 7.502914246e+01 7.502914246e+01 1.88 4.085444601e+00 4.085444601e+00 4.345874486e+01 4.345874486e+01 -2.397498872e+00 -2.397498872e+00 6.020089726e+01 6.020089726e+01 1.90 2.139638682e+00 2.139638682e+00 3.421830207e+01 3.421830207e+01 -2.597005753e+00 -2.597005753e+00 4.806964489e+01 4.806964489e+01 1.92 6.011412274e-01 6.011412274e-01 2.669136260e+01 2.669136260e+01 -2.759024188e+00 -2.759024188e+00 3.815044374e+01 3.815044374e+01 1.94 -6.046075786e-01 -6.046075786e-01 2.058209265e+01 2.058209265e+01 -2.883754698e+00 -2.883754698e+00 3.004298021e+01 3.004298021e+01 1.96 -1.539510274e+00 -1.539510274e+00 1.563838521e+01 1.563838521e+01 -2.975452975e+00 -2.975452975e+00 2.341867423e+01 2.341867423e+01 1.98 -2.254239056e+00 -2.254239056e+00 1.164494521e+01 1.164494521e+01 -3.041597307e+00 -3.041597307e+00 1.800795942e+01 1.800795942e+01 2.00 -2.790871915e+00 -2.790871915e+00 8.420613229e+00 8.420613229e+00 -3.090598444e+00 -3.090598444e+00 1.358998585e+01 1.358998585e+01 2.02 -3.184611500e+00 -3.184611500e+00 5.815446431e+00 5.815446431e+00 -3.130162752e+00 -3.130162752e+00 9.984535710e+00 9.984535710e+00 2.04 -3.468055438e+00 -3.468055438e+00 3.706649132e+00 3.706649132e+00 -3.166664056e+00 -3.166664056e+00 7.044862536e+00 7.044862536e+00 2.06 -3.672250027e+00 -3.672250027e+00 1.994538403e+00 1.994538403e+00 -3.204887207e+00 -3.204887207e+00 4.651629220e+00 4.651629220e+00 2.08 -3.822338097e+00 -3.822338097e+00 5.994641111e-01 5.994641111e-01 -3.247617358e+00 -3.247617358e+00 2.708138412e+00 2.708138412e+00 2.10 -3.936764334e+00 -3.936764334e+00 -5.411297100e-01 -5.411297100e-01 -3.295520712e+00 -3.295520712e+00 1.136450226e+00 1.136450226e+00 2.12 -4.027469214e+00 -4.027469214e+00 -1.475988475e+00 -1.475988475e+00 -3.347747923e+00 -3.347747923e+00 -1.279107843e-01 -1.279107843e-01 2.14 -4.100195922e+00 -4.100195922e+00 -2.243109287e+00 -2.243109287e+00 -3.402677057e+00 -3.402677057e+00 -1.140758165e+00 -1.140758165e+00 2.16 -4.154149331e+00 -4.154149331e+00 -2.871885973e+00 -2.871885973e+00 -3.458269156e+00 -3.458269156e+00 -1.950276131e+00 -1.950276131e+00 2.18 -4.185205985e+00 -4.185205985e+00 -3.384542302e+00 -3.384542302e+00 -3.512241598e+00 -3.512241598e+00 -2.597232914e+00 -2.597232914e+00 2.20 -4.193463603e+00 -4.193463603e+00 -3.797391069e+00 -3.797391069e+00 -3.562410139e+00 -3.562410139e+00 -3.114872497e+00 -3.114872497e+00 2.22 -4.182920742e+00 -4.182920742e+00 -4.124695171e+00 -4.124695171e+00 -3.606973866e+00 -3.606973866e+00 -3.528686228e+00 -3.528686228e+00 2.24 -4.159536984e+00 -4.159536984e+00 -4.381188089e+00 -4.381188089e+00 -3.644656042e+00 -3.644656042e+00 -3.856775055e+00 -3.856775055e+00 2.26 -4.129844746e+00 -4.129844746e+00 -4.579784567e+00 -4.579784567e+00 -3.674789473e+00 -3.674789473e+00 -4.114303909e+00 -4.114303909e+00 2.28 -4.099978314e+00 -4.099978314e+00 -4.730853681e+00 -4.730853681e+00 -3.697341059e+00 -3.697341059e+00 -4.316948319e+00 -4.316948319e+00 2.30 -4.075037544e+00 -4.075037544e+00 -4.842861356e+00 -4.842861356e+00 -3.712869661e+00 -3.712869661e+00 -4.478469227e+00 -4.478469227e+00 2.32 -4.058717535e+00 -4.058717535e+00 -4.922980576e+00 -4.922980576e+00 -3.722419933e+00 -3.722419933e+00 -4.608847755e+00 -4.608847755e+00 2.34 -4.053137972e+00 -4.053137972e+00 -4.977787994e+00 -4.977787994e+00 -3.727338890e+00 -3.727338890e+00 -4.714923654e+00 -4.714923654e+00 2.36 -4.058807747e+00 -4.058807747e+00 -5.013327235e+00 -5.013327235e+00 -3.728789299e+00 -3.728789299e+00 -4.801267309e+00 -4.801267309e+00 2.38 -4.074731425e+00 -4.074731425e+00 -5.034771343e+00 -5.034771343e+00 -3.727341143e+00 -3.727341143e+00 -4.870978692e+00 -4.870978692e+00 2.40 -4.098616275e+00 -4.098616275e+00 -5.046177834e+00 -5.046177834e+00 -3.722978632e+00 -3.722978632e+00 -4.926154910e+00 -4.926154910e+00 2.42 -4.127164485e+00 -4.127164485e+00 -5.050571297e+00 -5.050571297e+00 -3.715257855e+00 -3.715257855e+00 -4.968072286e+00 -4.968072286e+00 2.44 -4.156654843e+00 -4.156654843e+00 -5.050459179e+00 -5.050459179e+00 -3.703477833e+00 -3.703477833e+00 -4.997683433e+00 -4.997683433e+00 2.46 -4.183556002e+00 -4.183556002e+00 -5.047780112e+00 -5.047780112e+00 -3.686830656e+00 -3.686830656e+00 -5.016023184e+00 -5.016023184e+00 2.48 -4.204940873e+00 -4.204940873e+00 -5.043177117e+00 -5.043177117e+00 -3.664588458e+00 -3.664588458e+00 -5.024205021e+00 -5.024205021e+00 2.50 -4.218700762e+00 -4.218700762e+00 -5.035297962e+00 -5.035297962e+00 -3.635702469e+00 -3.635702469e+00 -5.023426805e+00 -5.023426805e+00 2.52 -4.223600147e+00 -4.223600147e+00 -5.020096828e+00 -5.020096828e+00 -3.598279938e+00 -3.598279938e+00 -5.014972068e+00 -5.014972068e+00 2.54 -4.219284080e+00 -4.219284080e+00 -4.992432638e+00 -4.992432638e+00 -3.550251114e+00 -3.550251114e+00 -5.000184465e+00 -5.000184465e+00 2.56 -4.206221343e+00 -4.206221343e+00 -4.950117113e+00 -4.950117113e+00 -3.491289068e+00 -3.491289068e+00 -4.980411326e+00 -4.980411326e+00 2.58 -4.185582831e+00 -4.185582831e+00 -4.893780571e+00 -4.893780571e+00 -3.422635051e+00 -3.422635051e+00 -4.956911146e+00 -4.956911146e+00 2.60 -4.159061437e+00 -4.159061437e+00 -4.825798971e+00 -4.825798971e+00 -3.346356405e+00 -3.346356405e+00 -4.930776228e+00 -4.930776228e+00 2.62 -4.128645728e+00 -4.128645728e+00 -4.749466579e+00 -4.749466579e+00 -3.264822483e+00 -3.264822483e+00 -4.902851727e+00 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