# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Fan-Z-Maras-E-Cottura-M-et-al--Zr-Nb # implementation = 2024--Fan-Z--Zr-Nb--LAMMPS--ipr1 # composition = Nb3Zr # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 2.682866665e+04 nan nan 1.14 2.517925219e+04 nan nan 1.16 2.365198193e+04 nan nan 1.18 2.223710409e+04 nan nan 1.20 2.092511477e+04 nan nan 1.22 1.970659314e+04 nan nan 1.24 1.857196685e+04 2.549653227e+04 nan 1.26 1.751246520e+04 2.406561944e+04 2.665633329e+04 1.28 1.652144497e+04 2.272812803e+04 2.522005138e+04 1.30 1.559331080e+04 2.147907649e+04 2.387361820e+04 1.32 1.472260484e+04 2.031246686e+04 2.260994826e+04 1.34 1.390488395e+04 1.922191809e+04 2.142330147e+04 1.36 1.313611101e+04 1.820163318e+04 2.030832557e+04 1.38 1.241242943e+04 1.724677683e+04 1.926011739e+04 1.40 1.173001861e+04 1.635234701e+04 1.827374420e+04 1.42 1.108524939e+04 1.551289791e+04 1.734441633e+04 1.44 1.047480583e+04 1.472341136e+04 1.646756535e+04 1.46 9.895489120e+03 1.397896278e+04 1.563886356e+04 1.48 9.344496856e+03 1.327487560e+04 1.485533988e+04 1.50 8.819585512e+03 1.260699399e+04 1.411484525e+04 1.52 8.318801488e+03 1.197142381e+04 1.341475168e+04 1.54 7.840223185e+03 1.136518214e+04 1.275238808e+04 1.56 7.381720885e+03 1.078682163e+04 1.212516493e+04 1.58 6.941843749e+03 1.023513710e+04 1.153058788e+04 1.60 6.519912136e+03 9.708715373e+03 1.096600874e+04 1.62 6.115451864e+03 9.206151706e+03 1.042866797e+04 1.64 5.728109842e+03 8.726169666e+03 9.916086498e+03 1.66 5.357676779e+03 8.267551820e+03 9.426019755e+03 1.68 5.003956533e+03 7.829123192e+03 8.956193673e+03 1.70 4.666686291e+03 7.409585996e+03 8.504790107e+03 1.72 4.345650140e+03 7.007746397e+03 8.070974282e+03 1.74 4.040572545e+03 6.622584883e+03 7.654185105e+03 1.76 3.750851226e+03 6.253104222e+03 7.253918742e+03 1.78 3.475832252e+03 5.898294221e+03 6.869763075e+03 1.80 3.214852278e+03 5.557401580e+03 6.501263670e+03 1.82 2.967248558e+03 5.230270255e+03 6.147717910e+03 1.84 2.732362052e+03 4.916760536e+03 5.808381727e+03 1.86 2.509535479e+03 4.616491943e+03 5.482563005e+03 1.88 2.298116512e+03 4.329032229e+03 5.169673734e+03 1.90 2.097467103e+03 4.053859679e+03 4.869147034e+03 1.92 1.907047067e+03 3.790396309e+03 4.580451068e+03 1.94 1.726393401e+03 3.538097338e+03 4.303126464e+03 1.96 1.555074897e+03 3.296471190e+03 4.036738485e+03 1.98 1.392692494e+03 3.065099755e+03 3.780924651e+03 2.00 1.238849568e+03 2.843583489e+03 3.535322303e+03 2.02 1.093143460e+03 2.631621475e+03 3.299563718e+03 2.04 9.551368885e+02 2.428960304e+03 3.073281315e+03 2.06 8.244430532e+02 2.235334902e+03 2.856115610e+03 2.08 7.007764992e+02 2.050505755e+03 2.647852947e+03 2.10 5.838891337e+02 1.874289739e+03 2.448442125e+03 2.12 4.735228182e+02 1.706479465e+03 2.257790361e+03 2.14 3.693592503e+02 1.546753845e+03 2.075561060e+03 2.16 2.711039945e+02 1.394766174e+03 1.901352271e+03 2.18 1.811556631e+02 1.250174976e+03 1.734759681e+03 2.20 1.160691771e+02 1.112644369e+03 1.575378995e+03 2.22 7.223036067e+01 9.818449267e+02 1.422899989e+03 2.24 4.327787257e+01 8.574536329e+02 1.277149313e+03 2.26 2.452801981e+01 7.391532653e+02 1.137964121e+03 2.28 1.264740911e+01 6.266628790e+02 1.005181506e+03 2.30 5.295417800e+00 5.197236847e+02 8.786370779e+02 2.32 8.532243545e-01 4.180793493e+02 7.581656005e+02 2.34 -1.776595321e+00 3.215064596e+02 6.436040983e+02 2.36 -3.320109329e+00 2.372137610e+02 5.347896147e+02 2.38 -4.245646788e+00 1.690287622e+02 4.315315933e+02 2.40 -4.843812223e+00 1.129554606e+02 3.336245411e+02 2.42 -5.281837529e+00 7.088284044e+01 2.408723482e+02 2.44 -5.643204567e+00 4.277662134e+01 1.605894137e+02 2.46 -5.957076052e+00 2.440266560e+01 1.043957941e+02 2.48 -6.231882291e+00 1.266778105e+01 6.595396615e+01 2.50 -6.471284817e+00 5.352226891e+00 4.026232032e+01 2.52 -6.677453848e+00 9.007358036e-01 2.341457293e+01 2.54 -6.852508825e+00 -1.753830579e+00 1.258358029e+01 2.56 -6.998424145e+00 -3.327027888e+00 5.760013290e+00 2.58 -7.116647128e+00 -4.283971142e+00 1.536819573e+00 2.60 -7.209375606e+00 -4.911089181e+00 -1.050055234e+00 2.62 -7.279008384e+00 -5.370692761e+00 -2.643559204e+00 2.64 -7.327355444e+00 -5.743629931e+00 -3.658469367e+00 2.66 -7.356353327e+00 -6.060509639e+00 -4.352005563e+00 2.68 -7.367913330e+00 -6.329272703e+00 -4.873066683e+00 2.70 -7.363964135e+00 -6.553142240e+00 -5.297494930e+00 2.72 -7.346376814e+00 -6.735961179e+00 -5.657265169e+00 2.74 -7.317143129e+00 -6.883291500e+00 -5.962649596e+00 2.76 -7.278172012e+00 -7.000150866e+00 -6.219631661e+00 2.78 -7.231244932e+00 -7.091119146e+00 -6.433159961e+00 2.80 -7.177840565e+00 -7.160436098e+00 -6.608177816e+00 2.82 -7.118694672e+00 -7.212033873e+00 -6.750024274e+00 2.84 -7.054471141e+00 -7.249065675e+00 -6.863830221e+00 2.86 -6.985783128e+00 -7.273226438e+00 -6.954261761e+00 2.88 -6.913152962e+00 -7.285836208e+00 -7.025498805e+00 2.90 -6.837036159e+00 -7.288141420e+00 -7.081295752e+00 2.92 -6.757882931e+00 -7.281208941e+00 -7.124803761e+00 2.94 -6.675904621e+00 -7.265545681e+00 -7.158009561e+00 2.96 -6.591177830e+00 -7.241588742e+00 -7.182578748e+00 2.98 -6.503630463e+00 -7.210350922e+00 -7.200084261e+00 3.00 -6.413145079e+00 -7.172930946e+00 -7.211436958e+00 3.02 -6.319830308e+00 -7.130370958e+00 -7.216858895e+00 3.04 -6.224221096e+00 -7.083677448e+00 -7.216240378e+00 3.06 -6.126880162e+00 -7.033478191e+00 -7.209331724e+00 3.08 -6.028348374e+00 -6.980070088e+00 -7.195843055e+00 3.10 -5.929154191e+00 -6.923704755e+00 -7.175452039e+00 3.12 -5.829764657e+00 -6.864599297e+00 -7.147826928e+00 3.14 -5.730372161e+00 -6.802909859e+00 -7.113151083e+00 3.16 -5.631057744e+00 -6.738872921e+00 -7.072223309e+00 3.18 -5.531887811e+00 -6.672992818e+00 -7.025864385e+00 3.20 -5.432911763e+00 -6.605732838e+00 -6.974885158e+00 3.22 -5.334177790e+00 -6.537213453e+00 -6.920090983e+00 3.24 -5.235856651e+00 -6.467382447e+00 -6.862285281e+00 3.26 -5.138154336e+00 -6.396164892e+00 -6.802225192e+00 3.28 -5.041272930e+00 -6.323465612e+00 -6.740353377e+00 3.30 -4.945425023e+00 -6.249172953e+00 -6.676745980e+00 3.32 -4.850839374e+00 -6.173248519e+00 -6.611459473e+00 3.34 -4.757783833e+00 -6.095797909e+00 -6.544644653e+00 3.36 -4.666599221e+00 -6.016939498e+00 -6.476452136e+00 3.38 -4.577681299e+00 -5.936782198e+00 -6.406788197e+00 3.40 -4.491437842e+00 -5.855426780e+00 -6.335356787e+00 3.42 -4.408287552e+00 -5.772967218e+00 -6.261956197e+00 3.44 -4.328628830e+00 -5.689500333e+00 -6.186567708e+00 3.46 -4.252320668e+00 -5.605280562e+00 -6.109177566e+00 3.48 -4.178727815e+00 -5.520712737e+00 -6.029795094e+00 3.50 -4.107192274e+00 -5.436215034e+00 -5.948672773e+00 3.52 -4.037048919e+00 -5.352203094e+00 -5.866167210e+00 3.54 -3.967625437e+00 -5.269057012e+00 -5.782621833e+00 3.56 -3.898242720e+00 -5.187108850e+00 -5.698355307e+00 3.58 -3.828218007e+00 -5.106547909e+00 -5.613658549e+00 3.60 -3.756878267e+00 -5.027427886e+00 -5.528797906e+00 3.62 -3.683968005e+00 -4.949796400e+00 -5.443988740e+00 3.64 -3.609806698e+00 -4.873645263e+00 -5.359315887e+00 3.66 -3.534756909e+00 -4.798843678e+00 -5.274832048e+00 3.68 -3.459184781e+00 -4.724947460e+00 -5.190588385e+00 3.70 -3.383460356e+00 -4.651520475e+00 -5.106593090e+00 3.72 -3.307957768e+00 -4.578220000e+00 -5.022747057e+00 3.74 -3.233055317e+00 -4.504710947e+00 -4.938934170e+00 3.76 -3.159134548e+00 -4.430647274e+00 -4.855038856e+00 3.78 -3.086400694e+00 -4.355672257e+00 -4.770947032e+00 3.80 -3.014660107e+00 -4.279419280e+00 -4.686547114e+00 3.82 -2.943678914e+00 -4.201551309e+00 -4.601771272e+00 3.84 -2.873271317e+00 -4.122094211e+00 -4.516717620e+00 3.86 -2.803255430e+00 -4.041370071e+00 -4.431524808e+00 3.88 -2.733423244e+00 -3.959715240e+00 -4.346330065e+00 3.90 -2.663560066e+00 -3.877470445e+00 -4.261268843e+00 3.92 -2.593448748e+00 -3.794980975e+00 -4.176474482e+00 3.94 -2.522924533e+00 -3.712596590e+00 -4.092077896e+00 3.96 -2.452068858e+00 -3.630671358e+00 -4.008207289e+00 3.98 -2.381119002e+00 -3.549563447e+00 -3.925005467e+00 4.00 -2.310324456e+00 -3.469607351e+00 -3.842681420e+00 4.02 -2.239932805e+00 -3.390946758e+00 -3.761460802e+00 4.04 -2.170190075e+00 -3.313644907e+00 -3.681569811e+00 4.06 -2.101341164e+00 -3.237767675e+00 -3.603235292e+00 4.08 -2.033630367e+00 -3.163383166e+00 -3.526684816e+00 4.10 -1.967302012e+00 -3.090550349e+00 -3.452146744e+00 4.12 -1.902600616e+00 -3.019316355e+00 -3.379840457e+00 4.14 -1.839720203e+00 -2.949726335e+00 -3.309939481e+00 4.16 -1.778764584e+00 -2.881823819e+00 -3.242605252e+00 4.18 -1.719831668e+00 -2.815689096e+00 -3.178001317e+00 4.20 -1.663024256e+00 -2.751498726e+00 -3.116293240e+00 4.22 -1.608422615e+00 -2.689368290e+00 -3.057537248e+00 4.24 -1.555983621e+00 -2.629114492e+00 -3.001346424e+00 4.26 -1.505617908e+00 -2.570477549e+00 -2.947228779e+00 4.28 -1.457150288e+00 -2.513195357e+00 -2.894721302e+00 4.30 -1.410356757e+00 -2.457003571e+00 -2.843371817e+00 4.32 -1.365033490e+00 -2.401635745e+00 -2.792728889e+00 4.34 -1.321008801e+00 -2.346823519e+00 -2.742342128e+00 4.36 -1.278113818e+00 -2.292296863e+00 -2.691762474e+00 4.38 -1.236179796e+00 -2.237784364e+00 -2.640542439e+00 4.40 -1.195038067e+00 -2.183013564e+00 -2.588236317e+00 4.42 -1.154543791e+00 -2.127790341e+00 -2.534518873e+00 4.44 -1.114647707e+00 -2.072236315e+00 -2.479540999e+00 4.46 -1.075323835e+00 -2.016552302e+00 -2.423574361e+00 4.48 -1.036545479e+00 -1.960939771e+00 -2.366893027e+00 4.50 -9.982853097e-01 -1.905601339e+00 -2.309773594e+00 4.52 -9.605154619e-01 -1.850738156e+00 -2.252495314e+00 4.54 -9.232076254e-01 -1.796532858e+00 -2.195340226e+00 4.56 -8.863331452e-01 -1.743162289e+00 -2.138593300e+00 4.58 -8.498639342e-01 -1.690806370e+00 -2.082542600e+00 4.60 -8.138071029e-01 -1.639648571e+00 -2.027479473e+00 4.62 -7.782060653e-01 -1.589832163e+00 -1.973632532e+00 4.64 -7.430600663e-01 -1.541328108e+00 -1.920969217e+00 4.66 -7.083573958e-01 -1.494067819e+00 -1.869394803e+00 4.68 -6.741091004e-01 -1.447987441e+00 -1.818818992e+00 4.70 -6.403523192e-01 -1.403027638e+00 -1.769156331e+00 4.72 -6.071247513e-01 -1.359125264e+00 -1.720316118e+00 4.74 -5.744587913e-01 -1.316186155e+00 -1.672168616e+00 4.76 -5.423717578e-01 -1.274107497e+00 -1.624572510e+00 4.78 -5.108515646e-01 -1.232785967e+00 -1.577384844e+00 4.80 -4.798838967e-01 -1.192117805e+00 -1.530460999e+00 4.82 -4.494629709e-01 -1.152020900e+00 -1.483687728e+00 4.84 -4.196115572e-01 -1.112500912e+00 -1.437082258e+00 4.86 -3.903615046e-01 -1.073585060e+00 -1.390693203e+00 4.88 -3.617475326e-01 -1.035296051e+00 -1.344567555e+00 4.90 -3.338075356e-01 -9.976510580e-01 -1.298750716e+00 4.92 -3.065903574e-01 -9.606648127e-01 -1.253286553e+00 4.94 -2.801735835e-01 -9.243495571e-01 -1.208217448e+00 4.96 -2.546462168e-01 -8.887148078e-01 -1.163584376e+00 4.98 -2.300980463e-01 -8.537670725e-01 -1.119426985e+00 5.00 -2.065264499e-01 -8.195095073e-01 -1.075783688e+00 5.02 -1.845927672e-01 -7.859415027e-01 -1.032691768e+00 5.04 -1.650248623e-01 -7.530585716e-01 -9.901874971e-01 5.06 -1.413953420e-01 -7.208551861e-01 -9.483062567e-01 5.08 -1.166388257e-01 -6.893260348e-01 -9.070826738e-01 5.10 -9.642690060e-02 -6.584657120e-01 -8.665507631e-01 5.12 -8.150561725e-02 -6.282687642e-01 -8.267440761e-01 5.14 -7.082682177e-02 -5.987297382e-01 -7.876958573e-01 5.16 -6.312605958e-02 -5.698432329e-01 -7.494392040e-01 5.18 -5.728489962e-02 -5.416039530e-01 -7.120072308e-01 5.20 -5.232451046e-02 -5.140068015e-01 -6.754332354e-01 5.22 -4.782082018e-02 -4.870505360e-01 -6.397438921e-01 5.24 -4.373264692e-02 -4.607344820e-01 -6.049384982e-01 5.26 -4.002477920e-02 -4.350562856e-01 -5.710100556e-01 5.28 -3.666200016e-02 -4.100140154e-01 -5.379524026e-01 5.30 -3.360907522e-02 -3.856062408e-01 -5.057603648e-01 5.32 -3.083079332e-02 -3.618321069e-01 -4.744299004e-01 5.34 -2.829200400e-02 -3.386914314e-01 -4.439582313e-01 5.36 -2.595732415e-02 -3.161847768e-01 -4.143439706e-01 5.38 -2.379289106e-02 -2.943135771e-01 -3.855872200e-01 5.40 -2.177974372e-02 -2.730802484e-01 -3.576896542e-01 5.42 -1.989948624e-02 -2.524883051e-01 -3.306544814e-01 5.44 -1.815274367e-02 -2.325424213e-01 -3.044865587e-01 5.46 -1.656991153e-02 -2.132488801e-01 -2.791925918e-01 5.48 -1.514315270e-02 -1.946146575e-01 -2.547813813e-01 5.50 -1.376461011e-02 -1.766434449e-01 -2.312641034e-01 5.52 -1.237519331e-02 -1.593588018e-01 -2.086543067e-01 5.54 -1.096292076e-02 -1.428173454e-01 -1.869688286e-01 5.56 -9.577923920e-03 -1.268641614e-01 -1.662215614e-01 5.58 -8.282497357e-03 -1.116911432e-01 -1.464504234e-01 5.60 -7.101930567e-03 -9.869331962e-02 -1.275566136e-01 5.62 -6.040149171e-03 -8.442633291e-02 -1.110145682e-01 5.64 -5.095854518e-03 -6.723025119e-02 -9.438886589e-02 5.66 -4.263112055e-03 -5.002017715e-02 -7.405126795e-02 5.68 -3.533327636e-03 -3.566572989e-02 -5.372293970e-02 5.70 -2.897416693e-03 -2.476344992e-02 -3.736730737e-02 5.72 -2.346795719e-03 -1.694902572e-02 -2.550760052e-02 5.74 -1.873665242e-03 -1.159121342e-02 -1.740456994e-02 5.76 -1.470922060e-03 -8.063545977e-03 -1.209700296e-02 5.78 -1.131928931e-03 -5.805419734e-03 -8.708156637e-03 5.80 -8.502823030e-04 -4.302895810e-03 -6.454343715e-03 5.82 -6.198557995e-04 -3.136811284e-03 -4.705216927e-03 5.84 -4.353445396e-04 -2.203082823e-03 -3.304624234e-03 5.86 -2.916468302e-04 -1.475893375e-03 -2.213840063e-03 5.88 -1.836609776e-04 -9.294255658e-04 -1.394138349e-03 5.90 -1.062852880e-04 -5.378620172e-04 -8.067930259e-04 5.92 -5.441806745e-05 -2.753853528e-04 -4.130780292e-04 5.94 -2.295762221e-05 -1.161781957e-04 -1.742672936e-04 5.96 -6.802258431e-06 -3.442316910e-05 -5.163475366e-05 5.98 -8.502823043e-07 -4.302896140e-06 -6.454344210e-06 6.00 2.183328773e-12 1.104884449e-11 1.657326673e-11