# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Allera-A-Ribeiro-F-Perez-M-Rodney-D--Fe-C # implementation = 2022--Allera-A--Fe-C--LAMMPS--ipr1 # composition = C # 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 2023-05-19 r A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan -1.719095184e+12 nan 0.70 nan nan nan nan nan nan nan nan -1.317784055e+12 nan 0.72 nan nan nan nan nan nan nan nan -1.017405768e+12 nan 0.74 nan nan nan nan nan -5.127070911e+11 nan nan -7.908314774e+11 nan 0.76 nan nan nan nan nan -4.008563898e+11 nan nan -6.186452225e+11 nan 0.78 nan nan nan nan nan -3.152716810e+11 nan nan -4.868453795e+11 nan 0.80 nan nan nan nan nan -2.493057603e+11 nan nan -3.852522079e+11 nan 0.82 nan nan nan nan nan -1.981643598e+11 nan nan -3.064482752e+11 nan 0.84 nan nan nan -1.732995661e+12 -1.733025967e+12 -1.583023113e+11 nan nan -2.449873014e+11 -5.995661073e+11 0.86 nan -4.822715707e+11 nan -1.396712859e+12 -1.396692253e+12 -1.270629614e+11 -5.036474046e+11 nan -1.968007911e+11 -4.825602839e+11 0.88 nan -3.898955883e+11 nan -1.130993894e+12 -1.130949520e+12 -1.024498350e+11 -4.072569118e+11 nan -1.588295868e+11 -3.901774747e+11 0.90 nan -3.166124459e+11 nan -9.199237247e+11 -9.198877038e+11 -8.296008225e+10 -3.307887757e+11 nan -1.287577339e+11 -3.168327921e+11 0.92 nan -2.581818241e+11 nan -7.514581571e+11 -7.514526116e+11 -6.745541664e+10 -2.698037845e+11 nan -1.048215539e+11 -2.583167420e+11 0.94 nan -2.113732603e+11 nan -6.163620266e+11 -6.163849730e+11 -5.506359608e+10 -2.209094724e+11 nan -8.567523282e+10 -2.114505308e+11 0.96 -5.074071277e+11 -1.737131138e+11 -3.905182764e+11 -5.075053317e+11 -5.075398575e+11 -4.512203622e+10 -1.815386479e+11 -4.232160837e+11 -7.028811276e+10 -1.737756089e+11 0.98 -4.193535115e+11 -1.432936496e+11 -3.225835288e+11 -4.194146127e+11 -4.194427434e+11 -3.711685189e+10 -1.497271037e+11 -3.496896402e+11 -5.786808048e+10 -1.433622656e+11 1.00 -3.478446547e+11 -1.186142927e+11 -2.674510813e+11 -3.478497323e+11 -3.478565774e+11 -3.064472581e+10 -1.239323950e+11 -2.899789410e+11 -4.780112271e+10 -1.186964231e+11 1.02 -2.895282376e+11 -9.851124887e+10 -2.225279804e+11 -2.894899585e+11 -2.894769184e+11 -2.538810652e+10 -1.029370881e+11 -2.412860083e+11 -3.960843946e+10 -9.860459113e+10 1.04 -2.417764312e+11 -8.207200589e+10 -1.857516060e+11 -2.417215571e+11 -2.416995459e+11 -2.109621265e+10 -8.578105199e+10 -2.014144882e+11 -3.291673193e+10 -8.217552268e+10 1.06 -2.025125266e+11 -6.858229982e+10 -1.555200257e+11 -2.024708779e+11 -2.024503447e+11 -1.757534048e+10 -7.170990045e+10 -1.686377971e+11 -2.743372334e+10 -6.869038169e+10 1.08 -1.701171279e+11 -5.747994144e+10 -1.305823043e+11 -1.700992204e+11 -1.700856264e+11 -1.467692327e+10 -6.012809825e+10 -1.416042728e+11 -2.292958112e+10 -5.757991910e+10 1.10 -1.433053106e+11 -4.831102951e+10 -1.099451388e+11 -1.433080565e+11 -1.433042725e+11 -1.228544742e+10 -5.055892651e+10 -1.192380429e+11 -1.921938391e+10 -4.839352096e+10 1.12 -1.210464795e+11 -4.071306029e+10 -9.281076371e+10 -1.210658934e+11 -1.210726974e+11 -1.030724800e+10 -4.262315433e+10 -1.006801585e+11 -1.615398896e+10 -4.077439335e+10 1.14 -1.025189773e+11 -3.439930262e+10 -7.855164154e+10 -1.025469756e+11 -1.025613487e+11 -8.667677174e+09 -3.601877311e+10 -8.524080948e+10 -1.361338708e+10 -3.444122403e+10 1.16 -8.705612433e+10 -2.913659893e+10 -6.665810770e+10 -8.708322508e+10 -8.709924476e+10 -7.306215149e+09 -3.050709748e+10 -7.236134148e+10 -1.150077016e+10 -2.916608212e+10 1.18 -7.411302722e+10 -2.473667834e+10 -5.671187017e+10 -7.413272562e+10 -7.414561412e+10 -6.173459164e+09 -2.589760864e+10 -6.158471497e+10 -9.739232944e+09 -2.476180550e+10 1.20 -6.324789267e+10 -2.104972339e+10 -4.836861439e+10 -6.325716622e+10 -6.326447567e+10 -5.228734163e+09 -2.203489417e+10 -5.254089520e+10 -8.266505811e+09 -2.107414691e+10 1.22 -5.410531357e+10 -1.795281108e+10 -4.134919969e+10 -5.410213100e+10 -5.410303813e+10 -4.438641581e+09 -1.879055584e+10 -4.492948412e+10 -7.031755506e+09 -1.797604629e+10 1.24 -4.639097240e+10 -1.534405793e+10 -3.542885715e+10 -4.637676857e+10 -4.637213692e+10 -3.776103767e+09 -1.605864841e+10 -3.850432645e+10 -5.993663004e+09 -1.536489927e+10 1.26 -3.986058788e+10 -1.313981018e+10 -3.042203522e+10 -3.984074925e+10 -3.983254334e+10 -3.218937527e+09 -1.375278773e+10 -3.306471352e+10 -5.118761206e+09 -1.315936522e+10 1.28 -3.431369779e+10 -1.127326500e+10 -2.617688498e+10 -3.429600923e+10 -3.428667600e+10 -2.749367039e+09 -1.180174404e+10 -2.844718473e+10 -4.379454313e+09 -1.129227328e+10 1.30 -2.959240653e+10 -9.689850828e+09 -2.256785347e+10 -2.958097192e+10 -2.957246622e+10 -2.352852150e+09 -1.014692852e+10 -2.451966784e+10 -3.753140390e+09 -9.708862677e+09 1.32 -2.556623508e+10 -8.343839159e+09 -1.949006453e+10 -2.556179556e+10 -2.555546740e+10 -2.017245459e+09 -8.739985142e+09 -2.117239759e+10 -3.221394584e+09 -8.363495275e+09 1.34 -2.212642424e+10 -7.197035439e+09 -1.685735508e+10 -2.212778967e+10 -2.212421630e+10 -1.732417114e+09 -7.541089600e+09 -1.831420545e+10 -2.768953811e+09 -7.218007736e+09 1.36 -1.918265915e+10 -6.217707641e+09 -1.460125946e+10 -1.918761006e+10 -1.918673178e+10 -1.490144044e+09 -6.517950677e+09 -1.586878184e+10 -2.383253633e+09 -6.240558629e+09 1.38 -1.665853918e+10 -5.379817385e+09 -1.266599254e+10 -1.666539724e+10 -1.666700353e+10 -1.283758842e+09 -5.643491521e+09 -1.377279835e+10 -2.053988578e+09 -5.404385615e+09 1.40 -1.449030251e+10 -4.662024360e+09 -1.100400134e+10 -1.449777889e+10 -1.450145587e+10 -1.107639869e+09 -4.894757190e+09 -1.197336574e+10 -1.772467308e+09 -4.687429729e+09 1.42 -1.262475243e+10 -4.046328018e+09 -9.574990622e+09 -1.263159514e+10 -1.263668194e+10 -9.571063396e+08 -4.252308818e+09 -1.042584676e+10 -1.531366471e+09 -4.071514116e+09 1.44 -1.101661476e+10 -3.517394560e+09 -8.344890649e+09 -1.102197001e+10 -1.102765119e+10 -8.282736634e+08 -3.699797360e+09 -9.092358899e+09 -1.324612823e+09 -3.541239738e+09 1.46 -9.627666637e+09 -3.062169908e+09 -7.284561382e+09 -9.631263231e+09 -9.636644269e+09 -7.178440235e+08 -3.223604892e+09 -7.941153590e+09 -1.147140882e+09 -3.083701304e+09 1.48 -8.426154646e+09 -2.669552551e+09 -6.369080726e+09 -8.427839720e+09 -8.432073625e+09 -6.230157918e+08 -2.812260147e+09 -6.945717029e+09 -9.946802279e+08 -2.688321460e+09 1.50 -7.385017074e+09 -2.330226795e+09 -5.577153595e+09 -7.385022108e+09 -7.387684575e+09 -5.414113201e+08 -2.456209769e+09 -6.083587973e+09 -8.635879022e+08 -2.346111272e+09 1.52 -6.481077442e+09 -2.036503169e+09 -4.890601585e+09 -6.480010328e+09 -6.481103214e+09 -4.710149774e+08 -2.147498875e+09 -5.335670506e+09 -7.507421892e+08 -2.049376422e+09 1.54 -5.694875954e+09 -1.781911970e+09 -4.294193909e+09 -5.693403205e+09 -5.693168273e+09 -4.101483768e+08 -1.879358584e+09 -4.685880272e+09 -6.534774463e+08 -1.791680701e+09 1.56 -5.010405949e+09 -1.560966365e+09 -3.775415352e+09 -5.008862252e+09 -5.007587580e+09 -3.574394106e+08 -1.646097909e+09 -4.120699040e+09 -5.695421355e+08 -1.567766179e+09 1.58 -4.413883320e+09 -1.368948318e+09 -3.323528821e+09 -4.412318753e+09 -4.410304335e+09 -3.117189086e+08 -1.442899542e+09 -3.628467601e+09 -4.970151826e+08 -1.373097753e+09 1.60 -3.893365816e+09 -1.201796580e+09 -2.929269843e+09 -3.891718101e+09 -3.889263995e+09 -2.719852984e+08 -1.265696614e+09 -3.199117249e+09 -4.342663728e+08 -1.203735802e+09 1.62 -3.438520907e+09 -1.056023090e+09 -2.584668472e+09 -3.436806609e+09 -3.434201572e+09 -2.373850181e+08 -1.111051075e+09 -2.823962817e+09 -3.799096319e+08 -1.056266409e+09 1.64 -3.040473797e+09 -9.286872068e+08 -2.283065408e+09 -3.038750197e+09 -3.036234571e+09 -2.072300799e+08 -9.760451224e+08 -2.495552107e+09 -3.327536197e+08 -9.277866224e+08 1.66 -2.691582567e+09 -8.172896565e+08 -2.018823487e+09 -2.689914106e+09 -2.687665705e+09 -1.809509868e+08 -8.581368664e+08 -2.207482571e+09 -2.917748547e+08 -8.158070876e+08 1.68 -2.385229923e+09 -7.196836160e+08 -1.787038250e+09 -2.383683945e+09 -2.381829591e+09 -1.580491501e+08 -7.551065793e+08 -1.954310145e+09 -2.560948317e+08 -7.181570145e+08 1.70 -2.115689002e+09 -6.340638579e+08 -1.583443366e+09 -2.114348594e+09 -2.112974067e+09 -1.380880273e+08 -6.650305049e+08 -1.731443437e+09 -2.249640077e+08 -6.329446569e+08 1.72 -1.878007079e+09 -5.589218716e+08 -1.404330353e+09 -1.877012114e+09 -1.876170281e+09 -1.206858488e+08 -5.862367680e+08 -1.534995320e+09 -1.977528573e+08 -5.585230654e+08 1.74 -1.668010889e+09 -4.929725752e+08 -1.246477931e+09 -1.667507066e+09 -1.667211203e+09 -1.055091236e+08 -5.172647941e+08 -1.361709679e+09 -1.739392289e+08 -4.934597354e+08 1.76 -1.482383528e+09 -4.350841023e+08 -1.107090019e+09 -1.482401603e+09 -1.482596878e+09 -9.226685599e+07 -4.568396461e+08 -1.208795655e+09 -1.530772702e+08 -4.365097561e+08 1.78 -1.318251759e+09 -3.842595300e+08 -9.837658999e+08 -1.318724173e+09 -1.319307655e+09 -8.070539895e+07 -4.038502251e+08 -1.073793939e+09 -1.347820667e+08 -3.865921036e+08 1.80 -1.173072080e+09 -3.396216958e+08 -8.745212644e+08 -1.173891292e+09 -1.174757856e+09 -7.060389032e+07 -3.573362247e+08 -9.545358937e+08 -1.187250602e+08 -3.427687627e+08 1.82 -1.044594824e+09 -3.003995715e+08 -7.776498824e+08 -1.045636487e+09 -1.046689824e+09 -6.177083087e+07 -3.164711362e+08 -8.491107702e+08 -1.046202026e+08 -3.042263766e+08 1.84 -9.308318475e+08 -2.659160622e+08 -6.917214941e+08 -9.319836185e+08 -9.331363306e+08 -5.404601317e+07 -2.805466005e+08 -7.558450184e+08 -9.221770656e+07 -2.702601563e+08 1.86 -8.300275737e+08 -2.355770952e+08 -6.155076661e+08 -8.312010914e+08 -8.323746090e+08 -4.729253234e+07 -2.489431618e+08 -6.732901826e+08 -8.129963985e+07 -2.402598814e+08 1.88 -7.406438503e+08 -2.088618875e+08 -5.479129491e+08 -7.417682113e+08 -7.428925722e+08 -4.138969972e+07 -2.211176749e+08 -6.001718071e+08 -7.167712336e+07 -2.137118805e+08 1.90 -6.613449384e+08 -1.853142746e+08 -4.879607998e+08 -6.623584761e+08 -6.633720137e+08 -3.623119814e+07 -1.965942840e+08 -5.353645071e+08 -6.318935344e+07 -1.901990014e+08 1.92 -5.909511453e+08 -1.645350018e+08 -4.347814839e+08 -5.918006053e+08 -5.926500653e+08 -3.172348477e+07 -1.749563994e+08 -4.778752682e+08 -5.569892933e+07 -1.693576751e+08 1.94 -5.284184319e+08 -1.461748871e+08 -3.876010875e+08 -5.290686997e+08 -5.297189676e+08 -2.778435348e+07 -1.558395737e+08 -4.268294568e+08 -4.908671931e+07 -1.508674679e+08 1.96 -4.728234666e+08 -1.299304130e+08 -3.457315631e+08 -4.732632601e+08 -4.737030535e+08 -2.434164483e+07 -1.389251906e+08 -3.814683931e+08 -4.324790331e+07 -1.344461679e+08 1.98 -4.233502221e+08 -1.155410687e+08 -3.085621439e+08 -4.235868195e+08 -4.238234170e+08 -2.133216129e+07 -1.239348842e+08 -3.411299861e+08 -3.809213084e+07 -1.198454029e+08 2.00 -3.792779743e+08 -1.027803857e+08 -2.755572035e+08 -3.793324873e+08 -3.793870003e+08 -1.870162716e+07 -1.106275406e+08 -3.052284915e+08 -3.354029427e+07 -1.068467406e+08 2.02 -3.399705725e+08 -9.145697094e+07 -2.462454774e+08 -3.398740762e+08 -3.397775799e+08 -1.640313487e+07 -9.879793335e+07 -2.732458805e+08 -2.952214069e+07 -9.525822105e+07 2.04 -3.048672024e+08 -8.140478316e+07 -2.202075289e+08 -3.046575029e+08 -3.044478034e+08 -1.439533105e+07 -8.826693471e+07 -2.447266183e+08 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