# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Los-J-H-Kroes-J-M-H-Albe-K-et-al--B-N # implementation = 2017--Los-J-H--B-N--LAMMPS--ipr1 # composition = BN # 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 2022-05-24 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 4.577889347e+03 4.577889347e+03 nan nan 0.52 nan nan nan nan 3.934405114e+03 3.934405114e+03 nan nan 0.54 6.021259329e+03 6.021259329e+03 nan nan 3.391562987e+03 3.391562987e+03 nan nan 0.56 5.206690503e+03 5.206690503e+03 nan nan 2.911847943e+03 2.911847943e+03 nan nan 0.58 4.515720479e+03 4.515720479e+03 nan nan 2.491241082e+03 2.491241082e+03 nan nan 0.60 3.940981087e+03 3.940981087e+03 5.527686791e+03 5.527686791e+03 2.144212688e+03 2.144212688e+03 5.942844711e+03 5.942844711e+03 0.62 3.433155500e+03 3.433155500e+03 4.838779055e+03 4.838779055e+03 1.857206888e+03 1.857206888e+03 5.212940501e+03 5.212940501e+03 0.64 2.975075927e+03 2.975075927e+03 4.278087961e+03 4.278087961e+03 1.614818792e+03 1.614818792e+03 4.586555919e+03 4.586555919e+03 0.66 2.573000281e+03 2.573000281e+03 3.799287123e+03 3.799287123e+03 1.402634048e+03 1.402634048e+03 4.054213839e+03 4.054213839e+03 0.68 2.232964339e+03 2.232964339e+03 3.362181602e+03 3.362181602e+03 1.206711981e+03 1.206711981e+03 3.595676462e+03 3.595676462e+03 0.70 1.954525366e+03 1.954525366e+03 2.972831180e+03 2.972831180e+03 1.029625385e+03 1.029625385e+03 3.184162009e+03 3.184162009e+03 0.72 1.730410986e+03 1.730410986e+03 2.627781765e+03 2.627781765e+03 8.785910654e+02 8.785910654e+02 2.815505383e+03 2.815505383e+03 0.74 1.554935980e+03 1.554935980e+03 2.318956212e+03 2.318956212e+03 7.551112184e+02 7.551112184e+02 2.482022749e+03 2.482022749e+03 0.76 1.396547818e+03 1.396547818e+03 2.035676122e+03 2.035676122e+03 6.531929675e+02 6.531929675e+02 2.183669486e+03 2.183669486e+03 0.78 1.248606818e+03 1.248606818e+03 1.784272467e+03 1.784272467e+03 5.734688315e+02 5.734688315e+02 1.923381164e+03 1.923381164e+03 0.80 1.110340973e+03 1.110340973e+03 1.560692924e+03 1.560692924e+03 5.050481911e+02 5.050481911e+02 1.702070373e+03 1.702070373e+03 0.82 9.794004319e+02 9.794004319e+02 1.364378079e+03 1.364378079e+03 4.416509724e+02 4.416509724e+02 1.519166321e+03 1.519166321e+03 0.84 8.527931445e+02 8.527931445e+02 1.203281669e+03 1.203281669e+03 3.856509401e+02 3.856509401e+02 1.362451278e+03 1.362451278e+03 0.86 7.359388303e+02 7.359388303e+02 1.080889920e+03 1.080889920e+03 3.387492085e+02 3.387492085e+02 1.221806433e+03 1.221806433e+03 0.88 6.335726905e+02 6.335726905e+02 9.850211035e+02 9.850211035e+02 3.014798345e+02 3.014798345e+02 1.094152591e+03 1.094152591e+03 0.90 5.493338964e+02 5.493338964e+02 9.018563826e+02 9.018563826e+02 2.699223390e+02 2.699223390e+02 9.799223270e+02 9.799223270e+02 0.92 4.772789711e+02 4.772789711e+02 8.258390366e+02 8.258390366e+02 2.428108125e+02 2.428108125e+02 8.763500798e+02 8.763500798e+02 0.94 4.135951428e+02 4.135951428e+02 7.555313256e+02 7.555313256e+02 2.200733202e+02 2.200733202e+02 7.839238788e+02 7.839238788e+02 0.96 3.606020827e+02 3.606020827e+02 6.870943423e+02 6.870943423e+02 1.997187213e+02 1.997187213e+02 7.038661157e+02 7.038661157e+02 0.98 3.197324017e+02 3.197324017e+02 6.164309147e+02 6.164309147e+02 1.790115817e+02 1.790115817e+02 6.322791746e+02 6.322791746e+02 1.00 2.880632543e+02 2.880632543e+02 5.457936418e+02 5.457936418e+02 1.582893145e+02 1.582893145e+02 5.690978369e+02 5.690978369e+02 1.02 2.594298464e+02 2.594298464e+02 4.776438135e+02 4.776438135e+02 1.382422266e+02 1.382422266e+02 5.147524791e+02 5.147524791e+02 1.04 2.339294971e+02 2.339294971e+02 4.140774294e+02 4.140774294e+02 1.194630818e+02 1.194630818e+02 4.644939395e+02 4.644939395e+02 1.06 2.107195500e+02 2.107195500e+02 3.568817535e+02 3.568817535e+02 1.024381933e+02 1.024381933e+02 4.173295138e+02 4.173295138e+02 1.08 1.892511897e+02 1.892511897e+02 3.076116724e+02 3.076116724e+02 8.755204747e+01 8.755204747e+01 3.720990553e+02 3.720990553e+02 1.10 1.698114853e+02 1.698114853e+02 2.675716501e+02 2.675716501e+02 7.508892353e+01 7.508892353e+01 3.289994931e+02 3.289994931e+02 1.12 1.518406158e+02 1.518406158e+02 2.353336379e+02 2.353336379e+02 6.458169808e+01 6.458169808e+01 2.880749079e+02 2.880749079e+02 1.14 1.348699892e+02 1.348699892e+02 2.086986439e+02 2.086986439e+02 5.531929192e+01 5.531929192e+01 2.493300627e+02 2.493300627e+02 1.16 1.191815737e+02 1.191815737e+02 1.870516673e+02 1.870516673e+02 4.725958921e+01 4.725958921e+01 2.137783695e+02 2.137783695e+02 1.18 1.050047674e+02 1.050047674e+02 1.661532256e+02 1.661532256e+02 3.928964096e+01 3.928964096e+01 1.822962411e+02 1.822962411e+02 1.20 9.251011703e+01 9.251011703e+01 1.459276395e+02 1.459276395e+02 3.151928744e+01 3.151928744e+01 1.556398125e+02 1.556398125e+02 1.22 8.180069448e+01 8.180069448e+01 1.268416274e+02 1.268416274e+02 2.415855997e+01 2.415855997e+01 1.344057844e+02 1.344057844e+02 1.24 7.290060992e+01 7.290060992e+01 1.092869232e+02 1.092869232e+02 1.733537894e+01 1.733537894e+01 1.187505890e+02 1.187505890e+02 1.26 6.574409909e+01 6.574409909e+01 9.358447694e+01 9.358447694e+01 1.111890918e+01 1.111890918e+01 1.063872417e+02 1.063872417e+02 1.28 5.997488908e+01 5.997488908e+01 7.998942677e+01 7.998942677e+01 5.565766298e+00 5.565766298e+00 9.582744547e+01 9.582744547e+01 1.30 5.391185713e+01 5.391185713e+01 6.868652738e+01 6.868652738e+01 7.934384214e-01 7.934384214e-01 8.672898022e+01 8.672898022e+01 1.32 4.741605965e+01 4.741605965e+01 5.976819130e+01 5.976819130e+01 -2.913832727e+00 -2.913832727e+00 7.810758662e+01 7.810758662e+01 1.34 4.074771506e+01 4.074771506e+01 5.319823535e+01 5.319823535e+01 -5.028169957e+00 -5.028169957e+00 6.990738905e+01 6.990738905e+01 1.36 3.414353925e+01 3.414353925e+01 4.845202363e+01 4.845202363e+01 -5.511450448e+00 -5.511450448e+00 6.208070388e+01 6.208070388e+01 1.38 2.780181897e+01 2.780181897e+01 4.417199716e+01 4.417199716e+01 -5.807150894e+00 -5.807150894e+00 5.472549514e+01 5.472549514e+01 1.40 2.187395611e+01 2.187395611e+01 4.022086311e+01 4.022086311e+01 -6.053843110e+00 -6.053843110e+00 4.792855187e+01 4.792855187e+01 1.42 1.646345827e+01 1.646345827e+01 3.657509107e+01 3.657509107e+01 -6.256016570e+00 -6.256016570e+00 4.175766336e+01 4.175766336e+01 1.44 1.163265201e+01 1.163265201e+01 3.321276316e+01 3.321276316e+01 -6.417815342e+00 -6.417815342e+00 3.626044014e+01 3.626044014e+01 1.46 7.416476509e+00 7.416476509e+00 3.011346668e+01 3.011346668e+01 -6.543062502e+00 -6.543062502e+00 3.146327537e+01 3.146327537e+01 1.48 3.841250090e+00 3.841250090e+00 2.725819365e+01 2.725819365e+01 -6.635282911e+00 -6.635282911e+00 2.737028887e+01 2.737028887e+01 1.50 9.435233426e-01 9.435233426e-01 2.462924704e+01 2.462924704e+01 -6.697724450e+00 -6.697724450e+00 2.396224209e+01 2.396224209e+01 1.52 -1.221015054e+00 -1.221015054e+00 2.221015299e+01 2.221015299e+01 -6.733377824e+00 -6.733377824e+00 2.103062179e+01 2.103062179e+01 1.54 -2.594362663e+00 -2.594362663e+00 1.998557892e+01 1.998557892e+01 -6.744995026e+00 -6.744995026e+00 1.841313100e+01 1.841313100e+01 1.56 -3.183534811e+00 -3.183534811e+00 1.794081398e+01 1.794081398e+01 -6.735106545e+00 -6.735106545e+00 1.610054625e+01 1.610054625e+01 1.58 -3.502783000e+00 -3.502783000e+00 1.592620106e+01 1.592620106e+01 -6.706037405e+00 -6.706037405e+00 1.407838380e+01 1.407838380e+01 1.60 -3.777433319e+00 -3.777433319e+00 1.386172454e+01 1.386172454e+01 -6.659922107e+00 -6.659922107e+00 1.232732557e+01 1.232732557e+01 1.62 -4.011420518e+00 -4.011420518e+00 1.179364446e+01 1.179364446e+01 -6.598718554e+00 -6.598718554e+00 1.082376394e+01 1.082376394e+01 1.64 -4.208381565e+00 -4.208381565e+00 9.765433540e+00 9.765433540e+00 -6.524221014e+00 -6.524221014e+00 9.489930515e+00 9.489930515e+00 1.66 -4.371676498e+00 -4.371676498e+00 7.815872771e+00 7.815872771e+00 -6.438072194e+00 -6.438072194e+00 8.269428660e+00 8.269428660e+00 1.68 -4.504407890e+00 -4.504407890e+00 5.977663740e+00 5.977663740e+00 -6.341774480e+00 -6.341774480e+00 7.153856543e+00 7.153856543e+00 1.70 -4.609439004e+00 -4.609439004e+00 4.276622788e+00 4.276622788e+00 -6.236700403e+00 -6.236700403e+00 6.135392377e+00 6.135392377e+00 1.72 -4.689410734e+00 -4.689410734e+00 2.731468104e+00 2.731468104e+00 -6.124102371e+00 -6.124102371e+00 5.206756086e+00 5.206756086e+00 1.74 -4.746757400e+00 -4.746757400e+00 1.354151911e+00 1.354151911e+00 -6.005121727e+00 -6.005121727e+00 4.357868362e+00 4.357868362e+00 1.76 -4.783721486e+00 -4.783721486e+00 1.506298380e-01 1.506298380e-01 -5.880797175e+00 -5.880797175e+00 3.522907973e+00 3.522907973e+00 1.78 -4.802367375e+00 -4.802367375e+00 -8.780962612e-01 -8.780962612e-01 -5.752072616e+00 -5.752072616e+00 2.690555227e+00 2.690555227e+00 1.80 -4.804594156e+00 -4.804594156e+00 -1.734868449e+00 -1.734868449e+00 -5.619804426e+00 -5.619804426e+00 1.876431852e+00 1.876431852e+00 1.82 -4.785605386e+00 -4.785605386e+00 -2.449756953e+00 -2.449756953e+00 -5.457398227e+00 -5.457398227e+00 1.044857017e+00 1.044857017e+00 1.84 -4.735270397e+00 -4.735270397e+00 -3.031345124e+00 -3.031345124e+00 -5.227035112e+00 -5.227035112e+00 1.855524929e-01 1.855524929e-01 1.86 -4.647580514e+00 -4.647580514e+00 -3.460856100e+00 -3.460856100e+00 -4.915183123e+00 -4.915183123e+00 -6.500876488e-01 -6.500876488e-01 1.88 -4.517383212e+00 -4.517383212e+00 -3.731131633e+00 -3.731131633e+00 -4.539975150e+00 -4.539975150e+00 -1.415172240e+00 -1.415172240e+00 1.90 -4.341026866e+00 -4.341026866e+00 -3.846653480e+00 -3.846653480e+00 -4.157277262e+00 -4.157277262e+00 -2.069985351e+00 -2.069985351e+00 1.92 -4.116882276e+00 -4.116882276e+00 -3.838711318e+00 -3.838711318e+00 -3.821760676e+00 -3.821760676e+00 -2.584054578e+00 -2.584054578e+00 1.94 -3.845711747e+00 -3.845711747e+00 -3.755676512e+00 -3.755676512e+00 -3.526244778e+00 -3.526244778e+00 -2.937553248e+00 -2.937553248e+00 1.96 -3.530867501e+00 -3.530867501e+00 -3.596946670e+00 -3.596946670e+00 -3.167268830e+00 -3.167268830e+00 -3.122009330e+00 -3.122009330e+00 1.98 -3.154937737e+00 -3.154937737e+00 -3.364440969e+00 -3.364440969e+00 -2.711372143e+00 -2.711372143e+00 -3.140326024e+00 -3.140326024e+00 2.00 -2.669376521e+00 -2.669376521e+00 -3.064943066e+00 -3.064943066e+00 -2.307915946e+00 -2.307915946e+00 -3.006148410e+00 -3.006148410e+00 2.02 -2.380559509e+00 -2.380559509e+00 -2.705316029e+00 -2.705316029e+00 -1.971883215e+00 -1.971883215e+00 -2.740866244e+00 -2.740866244e+00 2.04 -1.954311172e+00 -1.954311172e+00 -2.214481741e+00 -2.214481741e+00 -1.630847486e+00 -1.630847486e+00 -2.150211903e+00 -2.150316566e+00 2.06 -1.586580659e+00 -1.586580659e+00 -1.889656763e+00 -1.889656763e+00 -1.255390703e+00 -1.255390703e+00 -1.971743731e+00 -1.971743731e+00 2.08 -1.261124547e+00 -1.261124547e+00 -1.459870004e+00 -1.459870004e+00 -9.214266698e-01 -9.214266698e-01 -1.504389071e+00 -1.504389071e+00 2.10 -8.874150738e-01 -8.874150738e-01 -1.123227508e+00 -1.123227508e+00 -6.436384479e-01 -6.436384479e-01 -1.132720586e+00 -1.132720586e+00 2.12 -5.779285548e-01 -5.779285548e-01 -7.337716250e-01 -7.337716250e-01 -4.129498238e-01 -4.129498238e-01 -7.305586225e-01 -7.305586225e-01 2.14 -3.311865395e-01 -3.311865395e-01 -4.262162082e-01 -4.262162082e-01 -2.293425856e-01 -2.293425856e-01 -4.249808341e-01 -4.249808341e-01 2.16 -1.463168913e-01 -1.463168913e-01 -1.925300836e-01 -1.925300836e-01 -9.915582623e-02 -9.915582623e-02 -1.922116068e-01 -1.922116068e-01 2.18 -3.570348972e-02 -3.570348972e-02 -4.739385281e-02 -4.739385281e-02 -2.396228436e-02 -2.396228436e-02 -4.736253715e-02 -4.736253715e-02 2.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 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