# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Arora-G-Bonny-G-Castin-N-Aidhy-D-S--Fe-Ni-Cr-Pd # implementation = 2021--Arora-G--Fe-Ni-Cr-Pd--LAMMPS--ipr1 # composition = CrPd # 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 1.309697725e+04 1.309697725e+04 nan nan 0.78 nan nan nan nan 1.172250798e+04 1.172250798e+04 nan nan 0.80 nan nan nan nan 1.048069261e+04 1.048069261e+04 nan nan 0.82 nan nan nan nan 9.355366223e+03 9.355366223e+03 nan nan 0.84 nan nan nan nan 8.335384834e+03 8.335384834e+03 nan nan 0.86 1.392995932e+04 1.392995932e+04 nan nan 7.411398661e+03 7.411398661e+03 nan nan 0.88 1.266409755e+04 1.266409755e+04 nan nan 6.574430939e+03 6.574430939e+03 nan nan 0.90 1.151144785e+04 1.151144785e+04 nan nan 5.816467847e+03 5.816467847e+03 nan nan 0.92 1.046118316e+04 1.046118316e+04 nan nan 5.131198355e+03 5.131198355e+03 nan nan 0.94 9.500952327e+03 9.500952327e+03 nan nan 4.512556701e+03 4.512556701e+03 nan nan 0.96 8.622051462e+03 8.622051462e+03 nan nan 3.953655915e+03 3.953655915e+03 nan nan 0.98 7.817744773e+03 7.817744773e+03 1.151864667e+04 1.151864667e+04 3.446758830e+03 3.446758830e+03 1.241883995e+04 1.241883995e+04 1.00 7.081722338e+03 7.081722338e+03 1.058061620e+04 1.058061620e+04 2.983154116e+03 2.983154116e+03 1.139763001e+04 1.139763001e+04 1.02 6.407443081e+03 6.407443081e+03 9.716554375e+03 9.716554375e+03 2.555908691e+03 2.555908691e+03 1.046578643e+04 1.046578643e+04 1.04 5.789207680e+03 5.789207680e+03 8.919420002e+03 8.919420002e+03 2.161553223e+03 2.161553223e+03 9.614736571e+03 9.614736571e+03 1.06 5.221919968e+03 5.221919968e+03 8.183031854e+03 8.183031854e+03 1.797173548e+03 1.797173548e+03 8.835428650e+03 8.835428650e+03 1.08 4.700326915e+03 4.700326915e+03 7.501662966e+03 7.501662966e+03 1.481583319e+03 1.481583319e+03 8.117543545e+03 8.117543545e+03 1.10 4.218493239e+03 4.218493239e+03 6.870309412e+03 6.870309412e+03 1.227550942e+03 1.227550942e+03 7.452513697e+03 7.452513697e+03 1.12 3.770900946e+03 3.770900946e+03 6.284356361e+03 6.284356361e+03 1.021484750e+03 1.021484750e+03 6.834995911e+03 6.834995911e+03 1.14 3.353843208e+03 3.353843208e+03 5.738884024e+03 5.738884024e+03 8.530154099e+02 8.530154099e+02 6.260211662e+03 6.260211662e+03 1.16 2.964298817e+03 2.964298817e+03 5.229922671e+03 5.229922671e+03 7.142814181e+02 7.142814181e+02 5.724241333e+03 5.724241333e+03 1.18 2.599811896e+03 2.599811896e+03 4.754214529e+03 4.754214529e+03 5.992539036e+02 5.992539036e+02 5.223648433e+03 5.223648433e+03 1.20 2.258149831e+03 2.258149831e+03 4.308719099e+03 4.308719099e+03 5.033053259e+02 5.033053259e+02 4.755267180e+03 4.755267180e+03 1.22 1.937208356e+03 1.937208356e+03 3.890729988e+03 3.890729988e+03 4.229109140e+02 4.229109140e+02 4.316281507e+03 4.316281507e+03 1.24 1.636246492e+03 1.636246492e+03 3.497815214e+03 3.497815214e+03 3.553258788e+02 3.553258788e+02 3.904195688e+03 3.904195688e+03 1.26 1.375285688e+03 1.375285688e+03 3.128025873e+03 3.128025873e+03 2.983989145e+02 2.983989145e+02 3.516707171e+03 3.516707171e+03 1.28 1.157982909e+03 1.157982909e+03 2.779680899e+03 2.779680899e+03 2.504263434e+02 2.504263434e+02 3.151856321e+03 3.151856321e+03 1.30 9.763891279e+02 9.763891279e+02 2.451249551e+03 2.451249551e+03 2.100429171e+02 2.100429171e+02 2.807889612e+03 2.807889612e+03 1.32 8.240971776e+02 8.240971776e+02 2.141245432e+03 2.141245432e+03 1.761459825e+02 1.761459825e+02 2.482910649e+03 2.482910649e+03 1.34 6.958921344e+02 6.958921344e+02 1.848302368e+03 1.848302368e+03 1.478466619e+02 1.478466619e+02 2.175032072e+03 2.175032072e+03 1.36 5.875431739e+02 5.875431739e+02 1.572364436e+03 1.572364436e+03 1.244052325e+02 1.244052325e+02 1.882866640e+03 1.882866640e+03 1.38 4.956726164e+02 4.956726164e+02 1.332014348e+03 1.332014348e+03 1.048581367e+02 1.048581367e+02 1.605830991e+03 1.605830991e+03 1.40 4.176182600e+02 4.176182600e+02 1.129706213e+03 1.129706213e+03 8.824262133e+01 8.824262133e+01 1.361040022e+03 1.361040022e+03 1.42 3.512528026e+02 3.512528026e+02 9.590086221e+02 9.590086221e+02 7.409151360e+01 7.409151360e+01 1.154939278e+03 1.154939278e+03 1.44 2.948284433e+02 2.948284433e+02 8.147352348e+02 8.147352348e+02 6.208325716e+01 6.208325716e+01 9.811538388e+02 9.811538388e+02 1.46 2.468837463e+02 2.468837463e+02 6.926046394e+02 6.926046394e+02 5.194994366e+01 5.194994366e+01 8.344146043e+02 8.344146043e+02 1.48 2.062002398e+02 2.062002398e+02 5.890875775e+02 5.890875775e+02 4.346561571e+01 4.346561571e+01 7.103936823e+02 7.103936823e+02 1.50 1.717628489e+02 1.717628489e+02 5.012966244e+02 5.012966244e+02 3.638353547e+01 3.638353547e+01 6.055363641e+02 6.055363641e+02 1.52 1.427315773e+02 1.427315773e+02 4.267834759e+02 4.267834759e+02 3.042715224e+01 3.042715224e+01 5.168769121e+02 5.168769121e+02 1.54 1.184156899e+02 1.184156899e+02 3.634454527e+02 3.634454527e+02 2.534050258e+01 2.534050258e+01 4.418490489e+02 4.418490489e+02 1.56 9.823972927e+01 9.823972927e+01 3.095407645e+02 3.095407645e+02 2.095417590e+01 2.095417590e+01 3.782815534e+02 3.782815534e+02 1.58 8.159551241e+01 8.159551241e+01 2.636566911e+02 2.636566911e+02 1.719184540e+01 1.719184540e+01 3.244054812e+02 3.244054812e+02 1.60 6.769587078e+01 6.769587078e+01 2.246069712e+02 2.246069712e+02 1.399704084e+01 1.399704084e+01 2.787342319e+02 2.787342319e+02 1.62 5.596891059e+01 5.596891059e+01 1.913695941e+02 1.913695941e+02 1.130711065e+01 1.130711065e+01 2.400152149e+02 2.400152149e+02 1.64 4.610619041e+01 4.610619041e+01 1.630512113e+02 1.630512113e+02 9.044347645e+00 9.044347645e+00 2.071829109e+02 2.071829109e+02 1.66 3.785605174e+01 3.785605174e+01 1.388889777e+02 1.388889777e+02 7.138233272e+00 7.138233272e+00 1.792901503e+02 1.792901503e+02 1.68 3.100496501e+01 3.100496501e+01 1.182420300e+02 1.182420300e+02 5.531155441e+00 5.531155441e+00 1.555172069e+02 1.555172069e+02 1.70 2.537550771e+01 2.537550771e+01 1.005842260e+02 1.005842260e+02 4.179953369e+00 4.179953369e+00 1.351967077e+02 1.351967077e+02 1.72 2.079800785e+01 2.079800785e+01 8.547370657e+01 8.547370657e+01 3.047586171e+00 3.047586171e+00 1.177673024e+02 1.177673024e+02 1.74 1.707246745e+01 1.707246745e+01 7.253538799e+01 7.253538799e+01 2.101751554e+00 2.101751554e+00 1.027738717e+02 1.027738717e+02 1.76 1.400888370e+01 1.400888370e+01 6.145115848e+01 6.145115848e+01 1.314186928e+00 1.314186928e+00 8.984245224e+01 8.984245224e+01 1.78 1.143699848e+01 1.143699848e+01 5.195146701e+01 5.195146701e+01 6.601754069e-01 6.601754069e-01 7.866006548e+01 7.866006548e+01 1.80 9.254012431e+00 9.254012431e+00 4.381017282e+01 4.381017282e+01 1.190124971e-01 1.190124971e-01 6.895349197e+01 6.895349197e+01 1.82 7.409082899e+00 7.409082899e+00 3.683830648e+01 3.683830648e+01 -3.267040557e-01 -3.267040557e-01 6.048171794e+01 6.048171794e+01 1.84 5.862881912e+00 5.862881912e+00 3.087960655e+01 3.087960655e+01 -6.923886908e-01 -6.923886908e-01 5.303908370e+01 5.303908370e+01 1.86 4.578770299e+00 4.578770299e+00 2.580563413e+01 2.580563413e+01 -9.917622147e-01 -9.917622147e-01 4.645476291e+01 4.645476291e+01 1.88 3.507707681e+00 3.507707681e+00 2.150955778e+01 2.150955778e+01 -1.236891470e+00 -1.236891470e+00 4.059691735e+01 4.059691735e+01 1.90 2.603119715e+00 2.603119715e+00 1.790236268e+01 1.790236268e+01 -1.438436273e+00 -1.438436273e+00 3.535848534e+01 3.535848534e+01 1.92 1.826275816e+00 1.826275816e+00 1.490628586e+01 1.490628586e+01 -1.604993173e+00 -1.604993173e+00 3.065520238e+01 3.065520238e+01 1.94 1.155219217e+00 1.155219217e+00 1.240137818e+01 1.240137818e+01 -1.740574391e+00 -1.740574391e+00 2.643317722e+01 2.643317722e+01 1.96 5.761564234e-01 5.761564234e-01 1.024536504e+01 1.024536504e+01 -1.847959517e+00 -1.847959517e+00 2.264860029e+01 2.264860029e+01 1.98 7.711956835e-02 7.711956835e-02 8.359229818e+00 8.359229818e+00 -1.930299054e+00 -1.930299054e+00 1.926320153e+01 1.926320153e+01 2.00 -3.523462828e-01 -3.523462828e-01 6.716375848e+00 6.716375848e+00 -1.990788985e+00 -1.990788985e+00 1.624387871e+01 1.624387871e+01 2.02 -7.213393796e-01 -7.213393796e-01 5.295829849e+00 5.295829849e+00 -2.032415976e+00 -2.032415976e+00 1.356249586e+01 1.356249586e+01 2.04 -1.037808063e+00 -1.037808063e+00 4.079720656e+00 4.079720656e+00 -2.057949261e+00 -2.057949261e+00 1.119558263e+01 1.119558263e+01 2.06 -1.308553956e+00 -1.308553956e+00 3.052769871e+00 3.052769871e+00 -2.069832322e+00 -2.069832322e+00 9.124234868e+00 9.124234868e+00 2.08 -1.538764179e+00 -1.538764179e+00 2.201799238e+00 2.201799238e+00 -2.070332193e+00 -2.070332193e+00 7.332223070e+00 7.332223070e+00 2.10 -1.732710992e+00 -1.732710992e+00 1.510766880e+00 1.510766880e+00 -2.061575771e+00 -2.061575771e+00 5.805513565e+00 5.805513565e+00 2.12 -1.894324826e+00 -1.894324826e+00 9.504813159e-01 9.504813159e-01 -2.045587935e+00 -2.045587935e+00 4.532091853e+00 4.532091853e+00 2.14 -2.027339673e+00 -2.027339673e+00 4.900267094e-01 4.900267094e-01 -2.024314659e+00 -2.024314659e+00 3.492707609e+00 3.492707609e+00 2.16 -2.135214363e+00 -2.135214363e+00 9.916772337e-02 9.916772337e-02 -1.999606696e+00 -1.999606696e+00 2.632454530e+00 2.632454530e+00 2.18 -2.221080650e+00 -2.221080650e+00 -2.495783928e-01 -2.495783928e-01 -1.973067646e+00 -1.973067646e+00 1.890064768e+00 1.890064768e+00 2.20 -2.287862103e+00 -2.287862103e+00 -5.666076721e-01 -5.666076721e-01 -1.946048794e+00 -1.946048794e+00 1.233917353e+00 1.233917353e+00 2.22 -2.338407297e+00 -2.338407297e+00 -8.528571253e-01 -8.528571253e-01 -1.919634532e+00 -1.919634532e+00 6.563938374e-01 6.563938374e-01 2.24 -2.374949692e+00 -2.374949692e+00 -1.107810917e+00 -1.107810917e+00 -1.894535182e+00 -1.894535182e+00 1.519322205e-01 1.519322205e-01 2.26 -2.399443147e+00 -2.399443147e+00 -1.330234078e+00 -1.330234078e+00 -1.871321495e+00 -1.871321495e+00 -2.840948691e-01 -2.840948691e-01 2.28 -2.413965236e+00 -2.413965236e+00 -1.521909512e+00 -1.521909512e+00 -1.850523000e+00 -1.850523000e+00 -6.557631331e-01 -6.557631331e-01 2.30 -2.420652173e+00 -2.420652173e+00 -1.688566424e+00 -1.688566424e+00 -1.832645168e+00 -1.832645168e+00 -9.667326588e-01 -9.667326588e-01 2.32 -2.421537789e+00 -2.421537789e+00 -1.835837351e+00 -1.835837351e+00 -1.818172033e+00 -1.818172033e+00 -1.220298517e+00 -1.220298517e+00 2.34 -2.418571516e+00 -2.418571516e+00 -1.969016083e+00 -1.969016083e+00 -1.807552875e+00 -1.807552875e+00 -1.423460645e+00 -1.423460645e+00 2.36 -2.413564761e+00 -2.413564761e+00 -2.092409229e+00 -2.092409229e+00 -1.801026690e+00 -1.801026690e+00 -1.588840795e+00 -1.588840795e+00 2.38 -2.408114390e+00 -2.408114390e+00 -2.208431986e+00 -2.208431986e+00 -1.798654440e+00 -1.798654440e+00 -1.729060074e+00 -1.729060074e+00 2.40 -2.402640955e+00 -2.402640955e+00 -2.317555590e+00 -2.317555590e+00 -1.799754539e+00 -1.799754539e+00 -1.855039884e+00 -1.855039884e+00 2.42 -2.396384788e+00 -2.396384788e+00 -2.418642674e+00 -2.418642674e+00 -1.802947352e+00 -1.802947352e+00 -1.975619490e+00 -1.975619490e+00 2.44 -2.388485075e+00 -2.388485075e+00 -2.510343950e+00 -2.510343950e+00 -1.806825453e+00 -1.806825453e+00 -2.092883961e+00 -2.092883961e+00 2.46 -2.378075082e+00 -2.378075082e+00 -2.591214794e+00 -2.591214794e+00 -1.809994672e+00 -1.809994672e+00 -2.202954034e+00 -2.202954034e+00 2.48 -2.365026068e+00 -2.365026068e+00 -2.660793175e+00 -2.660793175e+00 -1.811607024e+00 -1.811607024e+00 -2.302705264e+00 -2.302705264e+00 2.50 -2.349786979e+00 -2.349786979e+00 -2.719614806e+00 -2.719614806e+00 -1.811361070e+00 -1.811361070e+00 -2.390093056e+00 -2.390093056e+00 2.52 -2.332650465e+00 -2.332650465e+00 -2.768135259e+00 -2.768135259e+00 -1.808970516e+00 -1.808970516e+00 -2.463390773e+00 -2.463390773e+00 2.54 -2.313785706e+00 -2.313785706e+00 -2.806601654e+00 -2.806601654e+00 -1.804140507e+00 -1.804140507e+00 -2.523009261e+00 -2.523009261e+00 2.56 -2.293320800e+00 -2.293320800e+00 -2.835170053e+00 -2.835170053e+00 -1.796575896e+00 -1.796575896e+00 -2.570557695e+00 -2.570557695e+00 2.58 -2.271392647e+00 -2.271392647e+00 -2.854099216e+00 -2.854099216e+00 -1.786053364e+00 -1.786053364e+00 -2.607584826e+00 -2.607584826e+00 2.60 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