# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = CuSFeS # 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 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 7.350463504e+02 7.350463504e+02 nan nan 0.80 nan nan nan nan 6.716798151e+02 6.716798151e+02 nan nan 0.82 nan nan nan nan 6.139361175e+02 6.139361175e+02 nan nan 0.84 nan nan nan nan 5.613507774e+02 5.613507774e+02 nan nan 0.86 nan nan nan nan 5.134985962e+02 5.134985962e+02 nan nan 0.88 nan nan nan nan 4.699843594e+02 4.699843594e+02 nan nan 0.90 7.126449316e+02 7.126449316e+02 nan nan 4.304380168e+02 4.304380168e+02 nan nan 0.92 6.561077820e+02 6.561077820e+02 nan nan 3.945123334e+02 3.945123334e+02 nan nan 0.94 6.038927490e+02 6.038927490e+02 nan nan 3.618822607e+02 3.618822607e+02 nan nan 0.96 5.557354753e+02 5.557354753e+02 nan nan 3.322448884e+02 3.322448884e+02 nan nan 0.98 5.113861055e+02 5.113861055e+02 7.403472943e+02 7.403472943e+02 3.053194773e+02 3.053194773e+02 nan nan 1.00 4.706030961e+02 4.706030961e+02 6.904508556e+02 6.904508556e+02 2.808472356e+02 2.808472356e+02 8.181224754e+02 8.181224754e+02 1.02 4.331500124e+02 4.331500124e+02 6.438630542e+02 6.438630542e+02 2.585900433e+02 2.585900433e+02 7.614798364e+02 7.614798364e+02 1.04 3.979149326e+02 3.979149326e+02 5.990465354e+02 5.990465354e+02 2.377437068e+02 2.377437068e+02 7.082152745e+02 7.082152745e+02 1.06 3.626609709e+02 3.626609709e+02 5.530588139e+02 5.530588139e+02 2.167704408e+02 2.167704408e+02 6.545931619e+02 6.545931619e+02 1.08 3.283278665e+02 3.283278665e+02 5.072523167e+02 5.072523167e+02 1.962645398e+02 1.962645398e+02 6.018451656e+02 6.018451656e+02 1.10 2.956783140e+02 2.956783140e+02 4.627770110e+02 4.627770110e+02 1.767143328e+02 1.767143328e+02 5.510133892e+02 5.510133892e+02 1.12 2.651685640e+02 2.651685640e+02 4.203893332e+02 4.203893332e+02 1.584136592e+02 1.584136592e+02 5.027631322e+02 5.027631322e+02 1.14 2.370343546e+02 2.370343546e+02 3.805538225e+02 3.805538225e+02 1.415170545e+02 1.415170545e+02 4.574839419e+02 4.574839419e+02 1.16 2.113558174e+02 2.113558174e+02 3.435213403e+02 3.435213403e+02 1.260814985e+02 1.260814985e+02 4.153664371e+02 4.153664371e+02 1.18 1.881063292e+02 1.881063292e+02 3.093888447e+02 3.093888447e+02 1.120974187e+02 1.120974187e+02 3.764602206e+02 3.764602206e+02 1.20 1.671891974e+02 1.671891974e+02 2.781446441e+02 2.781446441e+02 9.951111190e+01 9.951111190e+01 3.407170932e+02 3.407170932e+02 1.22 1.484642880e+02 1.484642880e+02 2.497026357e+02 2.497026357e+02 8.824141418e+01 8.824141418e+01 3.080233103e+02 3.080233103e+02 1.24 1.317672460e+02 1.317672460e+02 2.239280654e+02 2.239280654e+02 7.819168261e+01 7.819168261e+01 2.782234119e+02 2.782234119e+02 1.26 1.169231513e+02 1.169231513e+02 2.006562866e+02 2.006562866e+02 6.925816258e+01 6.925816258e+01 2.511375668e+02 2.511375668e+02 1.28 1.037559741e+02 1.037559741e+02 1.797065345e+02 1.797065345e+02 6.133583373e+01 6.133583373e+01 2.265740257e+02 2.265740257e+02 1.30 9.209490639e+01 9.209490639e+01 1.608919245e+02 1.608919245e+02 5.432237171e+01 5.432237171e+01 2.043379368e+02 2.043379368e+02 1.32 8.177839557e+01 8.177839557e+01 1.440264870e+02 1.440264870e+02 4.812066278e+01 4.812066278e+01 1.842373750e+02 1.842373750e+02 1.34 7.265658833e+01 7.265658833e+01 1.289297268e+02 1.289297268e+02 4.263994568e+01 4.263994568e+01 1.660871240e+02 1.660871240e+02 1.36 6.459238388e+01 6.459238388e+01 1.154298548e+02 1.154298548e+02 3.779672978e+01 3.779672978e+01 1.497113364e+02 1.497113364e+02 1.38 5.746164974e+01 5.746164974e+01 1.033660057e+02 1.033660057e+02 3.351543426e+01 3.351543426e+01 1.349453603e+02 1.349453603e+02 1.40 5.115302320e+01 5.115302320e+01 9.258927261e+01 9.258927261e+01 2.972827055e+01 2.972827055e+01 1.216363812e+02 1.216363812e+02 1.42 4.556732332e+01 4.556732332e+01 8.296290639e+01 8.296290639e+01 2.637488205e+01 2.637488205e+01 1.096435278e+02 1.096435278e+02 1.44 4.061663400e+01 4.061663400e+01 7.436232106e+01 7.436232106e+01 2.340184475e+01 2.340184475e+01 9.883765647e+01 9.883765647e+01 1.46 3.622329748e+01 3.622329748e+01 6.667487317e+01 6.667487317e+01 2.076209633e+01 2.076209633e+01 8.910091511e+01 8.910091511e+01 1.48 3.231895764e+01 3.231895764e+01 5.979923743e+01 5.979923743e+01 1.841433673e+01 1.841433673e+01 8.032614228e+01 8.032614228e+01 1.50 2.884361698e+01 2.884361698e+01 5.364465287e+01 5.364465287e+01 1.632243184e+01 1.632243184e+01 7.241615668e+01 7.241615668e+01 1.52 2.574473234e+01 2.574473234e+01 4.813011740e+01 4.813011740e+01 1.445485125e+01 1.445485125e+01 6.528306146e+01 6.528306146e+01 1.54 2.297635005e+01 2.297635005e+01 4.318383221e+01 4.318383221e+01 1.278444562e+01 1.278444562e+01 5.884778738e+01 5.884778738e+01 1.56 2.049834255e+01 2.049834255e+01 3.874236862e+01 3.874236862e+01 1.128792932e+01 1.128792932e+01 5.303936038e+01 5.303936038e+01 1.58 1.827572482e+01 1.827572482e+01 3.474946594e+01 3.474946594e+01 9.944971405e+00 9.944971405e+00 4.779373054e+01 4.779373054e+01 1.60 1.627800450e+01 1.627800450e+01 3.115527580e+01 3.115527580e+01 8.737796176e+00 8.737796176e+00 4.305318355e+01 4.305318355e+01 1.62 1.447860639e+01 1.447860639e+01 2.791572211e+01 2.791572211e+01 7.650858748e+00 7.650858748e+00 3.876582641e+01 3.876582641e+01 1.64 1.285436709e+01 1.285436709e+01 2.499205368e+01 2.499205368e+01 6.670559914e+00 6.670559914e+00 3.488508573e+01 3.488508573e+01 1.66 1.138509263e+01 1.138509263e+01 2.235009700e+01 2.235009700e+01 5.784996423e+00 5.784996423e+00 3.136920922e+01 3.136920922e+01 1.68 1.005317363e+01 1.005317363e+01 1.995965420e+01 1.995965420e+01 4.983743817e+00 4.983743817e+00 2.818080669e+01 2.818080669e+01 1.70 8.843250275e+00 8.843250275e+00 1.779406106e+01 1.779406106e+01 4.257667498e+00 4.257667498e+00 2.528643400e+01 2.528643400e+01 1.72 7.741921543e+00 7.741921543e+00 1.582978999e+01 1.582978999e+01 3.598758773e+00 3.598758773e+00 2.265622564e+01 2.265622564e+01 1.74 6.737493304e+00 6.737493304e+00 1.404608129e+01 1.404608129e+01 2.999992955e+00 2.999992955e+00 2.026352797e+01 2.026352797e+01 1.76 5.819759806e+00 5.819759806e+00 1.242453104e+01 1.242453104e+01 2.455186888e+00 2.455186888e+00 1.808453584e+01 1.808453584e+01 1.78 4.979814364e+00 4.979814364e+00 1.094847299e+01 1.094847299e+01 1.958733572e+00 1.958733572e+00 1.609768824e+01 1.609768824e+01 1.80 4.209883704e+00 4.209883704e+00 9.603000718e+00 9.603000718e+00 1.505640731e+00 1.505640731e+00 1.428368380e+01 1.428368380e+01 1.82 3.503185358e+00 3.503185358e+00 8.374988478e+00 8.374988478e+00 1.091565888e+00 1.091565888e+00 1.262556390e+01 1.262556390e+01 1.84 2.853804335e+00 2.853804335e+00 7.252885647e+00 7.252885647e+00 7.127360402e-01 7.127360402e-01 1.110840600e+01 1.110840600e+01 1.86 2.256585004e+00 2.256585004e+00 6.226528847e+00 6.226528847e+00 3.658759702e-01 3.658759702e-01 9.719067651e+00 9.719067651e+00 1.88 1.707036277e+00 1.707036277e+00 5.286857231e+00 5.286857231e+00 4.814541054e-02 4.814541054e-02 8.445959638e+00 8.445959638e+00 1.90 1.201248712e+00 1.201248712e+00 4.425777422e+00 4.425777422e+00 -2.429158612e-01 -2.429158612e-01 7.278870673e+00 7.278870673e+00 1.92 7.358217795e-01 7.358217795e-01 3.636209540e+00 3.636209540e+00 -5.094361532e-01 -5.094361532e-01 6.208814396e+00 6.208814396e+00 1.94 3.078000754e-01 3.078000754e-01 2.911975532e+00 2.911975532e+00 -7.532540452e-01 -7.532540452e-01 5.227878447e+00 5.227878447e+00 1.96 -8.538261130e-02 -8.538261130e-02 2.247690342e+00 2.247690342e+00 -9.759553459e-01 -9.759553459e-01 4.329076249e+00 4.329076249e+00 1.98 -4.459687938e-01 -4.459687938e-01 1.638643898e+00 1.638643898e+00 -1.178916437e+00 -1.178916437e+00 3.506212740e+00 3.506212740e+00 2.00 -7.760102203e-01 -7.760102203e-01 1.080596401e+00 1.080596401e+00 -1.363392586e+00 -1.363392586e+00 2.753669328e+00 2.753669328e+00 2.02 -1.077441004e+00 -1.077441004e+00 5.696562492e-01 5.696562492e-01 -1.530566403e+00 -1.530566403e+00 2.066258490e+00 2.066258490e+00 2.04 -1.352086488e+00 -1.352086488e+00 1.022462297e-01 1.022462297e-01 -1.681553463e+00 -1.681553463e+00 1.439163342e+00 1.439163342e+00 2.06 -1.601668978e+00 -1.601668978e+00 -3.249237659e-01 -3.249237659e-01 -1.817405856e+00 -1.817405856e+00 8.679075932e-01 8.679075932e-01 2.08 -1.827813179e+00 -1.827813179e+00 -7.148815457e-01 -7.148815457e-01 -1.939116352e+00 -1.939116352e+00 3.483076553e-01 3.483076553e-01 2.10 -2.032051373e+00 -2.032051373e+00 -1.070415188e+00 -1.070415188e+00 -2.047625181e+00 -2.047625181e+00 -1.236196896e-01 -1.236196896e-01 2.12 -2.215828315e+00 -2.215828315e+00 -1.394093549e+00 -1.394093549e+00 -2.143822739e+00 -2.143822739e+00 -5.515829162e-01 -5.515829162e-01 2.14 -2.380505891e+00 -2.380505891e+00 -1.688284887e+00 -1.688284887e+00 -2.228544320e+00 -2.228544320e+00 -9.390069013e-01 -9.390069013e-01 2.16 -2.527367543e+00 -2.527367543e+00 -1.955116650e+00 -1.955116650e+00 -2.302550961e+00 -2.302550961e+00 -1.289055131e+00 -1.289055131e+00 2.18 -2.657622450e+00 -2.657622450e+00 -2.196393782e+00 -2.196393782e+00 -2.366535249e+00 -2.366535249e+00 -1.604650087e+00 -1.604650087e+00 2.20 -2.772409520e+00 -2.772409520e+00 -2.413784152e+00 -2.413784152e+00 -2.421229969e+00 -2.421229969e+00 -1.888492004e+00 -1.888492004e+00 2.22 -2.872801159e+00 -2.872801159e+00 -2.608861619e+00 -2.608861619e+00 -2.467290199e+00 -2.467290199e+00 -2.143076126e+00 -2.143076126e+00 2.24 -2.959806854e+00 -2.959806854e+00 -2.783110904e+00 -2.783110904e+00 -2.505328763e+00 -2.505328763e+00 -2.370708566e+00 -2.370708566e+00 2.26 -3.034376571e+00 -3.034376571e+00 -2.937932240e+00 -2.937932240e+00 -2.535921741e+00 -2.535921741e+00 -2.573520930e+00 -2.573520930e+00 2.28 -3.097403985e+00 -3.097403985e+00 -3.074645786e+00 -3.074645786e+00 -2.559610438e+00 -2.559610438e+00 -2.753483765e+00 -2.753483765e+00 2.30 -3.149729527e+00 -3.149729527e+00 -3.194495814e+00 -3.194495814e+00 -2.576903236e+00 -2.576903236e+00 -2.912418933e+00 -2.912418933e+00 2.32 -3.192143294e+00 -3.192143294e+00 -3.298654706e+00 -3.298654706e+00 -2.588277357e+00 -2.588277357e+00 -3.052011029e+00 -3.052011029e+00 2.34 -3.225387794e+00 -3.225387794e+00 -3.388226736e+00 -3.388226736e+00 -2.594180518e+00 -2.594180518e+00 -3.173817872e+00 -3.173817872e+00 2.36 -3.250160553e+00 -3.250160553e+00 -3.464251679e+00 -3.464251679e+00 -2.595032506e+00 -2.595032506e+00 -3.279280193e+00 -3.279280193e+00 2.38 -3.267116594e+00 -3.267116594e+00 -3.527708232e+00 -3.527708232e+00 -2.591226657e+00 -2.591226657e+00 -3.369730549e+00 -3.369730549e+00 2.40 -3.276870771e+00 -3.276870771e+00 -3.579517266e+00 -3.579517266e+00 -2.583131251e+00 -2.583131251e+00 -3.446376686e+00 -3.446376686e+00 2.42 -3.280000000e+00 -3.280000000e+00 -3.620544914e+00 -3.620544914e+00 -2.571090825e+00 -2.571090825e+00 -3.510251540e+00 -3.510251540e+00 2.44 -3.277045361e+00 -3.277045361e+00 -3.651605512e+00 -3.651605512e+00 -2.555427413e+00 -2.555427413e+00 -3.562304973e+00 -3.562304973e+00 2.46 -3.268514093e+00 -3.268514093e+00 -3.673464381e+00 -3.673464381e+00 -2.536441702e+00 -2.536441702e+00 -3.603430425e+00 -3.603430425e+00 2.48 -3.254881487e+00 -3.254881487e+00 -3.686840476e+00 -3.686840476e+00 -2.514414112e+00 -2.514414112e+00 -3.634467945e+00 -3.634467945e+00 2.50 -3.236592678e+00 -3.236592678e+00 -3.692408901e+00 -3.692408901e+00 -2.489605807e+00 -2.489605807e+00 -3.656207065e+00 -3.656207065e+00 2.52 -3.214064340e+00 -3.214064340e+00 -3.690803294e+00 -3.690803294e+00 -2.462259627e+00 -2.462259627e+00 -3.669389523e+00 -3.669389523e+00 2.54 -3.187686298e+00 -3.187686298e+00 -3.682618094e+00 -3.682618094e+00 -2.432600951e+00 -2.432600951e+00 -3.674711861e+00 -3.674711861e+00 2.56 -3.157823051e+00 -3.157823051e+00 -3.668410686e+00 -3.668410686e+00 -2.400838472e+00 -2.400838472e+00 -3.672827871e+00 -3.672827871e+00 2.58 -3.124815208e+00 -3.124815208e+00 -3.648703449e+00 -3.648703449e+00 -2.367164906e+00 -2.367164906e+00 -3.664350929e+00 -3.664350929e+00 2.60 -3.088980863e+00 -3.088980863e+00 -3.623985687e+00 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-3.345628919e+00 -2.047221335e+00 -2.047221335e+00 -3.421106991e+00 -3.421106991e+00 2.76 -2.732254843e+00 -2.732254843e+00 -3.295037481e+00 -3.295037481e+00 -2.002600617e+00 -2.002600617e+00 -3.375235829e+00 -3.375235829e+00 2.78 -2.682169020e+00 -2.682169020e+00 -3.242624811e+00 -3.242624811e+00 -1.957192003e+00 -1.957192003e+00 -3.327116755e+00 -3.327116755e+00 2.80 -2.631452023e+00 -2.631452023e+00 -3.188636321e+00 -3.188636321e+00 -1.911020979e+00 -1.911020979e+00 -3.277038280e+00 -3.277038280e+00 2.82 -2.580246013e+00 -2.580246013e+00 -3.133300049e+00 -3.133300049e+00 -1.864090747e+00 -1.864090747e+00 -3.225246500e+00 -3.225246500e+00 2.84 -2.528682286e+00 -2.528682286e+00 -3.076827676e+00 -3.076827676e+00 -1.816377448e+00 -1.816377448e+00 -3.171939189e+00 -3.171939189e+00 2.86 -2.476881941e+00 -2.476881941e+00 -3.019415491e+00 -3.019415491e+00 -1.767822875e+00 -1.767822875e+00 -3.117279043e+00 -3.117279043e+00 2.88 -2.424956506e+00 -2.424956506e+00 -2.961245304e+00 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-4.573852472e-01 -8.142255559e-02 -8.142255559e-02 -8.304034328e-01 -8.304034328e-01 4.16 -3.774489390e-01 -3.774489390e-01 -4.414442763e-01 -4.414442763e-01 -7.663057990e-02 -7.663057990e-02 -8.215948124e-01 -8.215948124e-01 4.18 -3.649305477e-01 -3.649305477e-01 -4.259761615e-01 -4.259761615e-01 -7.204961759e-02 -7.204961759e-02 -8.132399644e-01 -8.132399644e-01 4.20 -3.527977941e-01 -3.527977941e-01 -4.109515521e-01 -4.109515521e-01 -6.767195277e-02 -6.767195277e-02 -8.053215920e-01 -8.053215920e-01 4.22 -3.410403573e-01 -3.410403573e-01 -3.963412307e-01 -3.963412307e-01 -6.349009229e-02 -6.349009229e-02 -7.978227714e-01 -7.978227714e-01 4.24 -3.296481044e-01 -3.296481044e-01 -3.821100059e-01 -3.821100059e-01 -5.949676165e-02 -5.949676165e-02 -7.907269575e-01 -7.907269575e-01 4.26 -3.186110928e-01 -3.186110928e-01 -3.682117442e-01 -3.682117442e-01 -5.568490098e-02 -5.568490098e-02 -7.840179887e-01 -7.840179887e-01 4.28 -3.079195722e-01 -3.079195722e-01 -3.546066406e-01 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