# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Cu # implementation = 2018--Farkas-D--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 # composition = CrFe3 # 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 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 -6.737355351e+02 nan nan 0.96 -6.301472573e+02 nan nan 0.98 -5.909283435e+02 nan nan 1.00 -5.547934363e+02 nan nan 1.02 -5.211260805e+02 nan nan 1.04 -4.898609776e+02 -6.452349885e+02 nan 1.06 -4.605987972e+02 -6.080194850e+02 -6.633441711e+02 1.08 -4.325657643e+02 -5.737571270e+02 -6.252399074e+02 1.10 -4.060770777e+02 -5.418496157e+02 -5.905113461e+02 1.12 -3.812266421e+02 -5.122910323e+02 -5.582440359e+02 1.14 -3.583141008e+02 -4.848666722e+02 -5.277278803e+02 1.16 -3.365261112e+02 -4.587389376e+02 -4.986010495e+02 1.18 -3.161930325e+02 -4.335667660e+02 -4.710154302e+02 1.20 -2.974101076e+02 -4.086221523e+02 -4.450162411e+02 1.22 -2.802481124e+02 -3.839831220e+02 -4.204243554e+02 1.24 -2.640859551e+02 -3.607910684e+02 -3.975465465e+02 1.26 -2.485675940e+02 -3.399471309e+02 -3.763169231e+02 1.28 -2.332977721e+02 -3.208588882e+02 -3.567524478e+02 1.30 -2.181947377e+02 -3.035677415e+02 -3.386180579e+02 1.32 -2.036006073e+02 -2.878389391e+02 -3.215008941e+02 1.34 -1.898530571e+02 -2.736125149e+02 -3.054357336e+02 1.36 -1.767637212e+02 -2.602068410e+02 -2.899937907e+02 1.38 -1.645365603e+02 -2.472230474e+02 -2.750068352e+02 1.40 -1.532380412e+02 -2.340939382e+02 -2.606118395e+02 1.42 -1.426605344e+02 -2.211453247e+02 -2.467874068e+02 1.44 -1.324231033e+02 -2.085788334e+02 -2.335115256e+02 1.46 -1.223302087e+02 -1.961903054e+02 -2.202983544e+02 1.48 -1.126800206e+02 -1.841109902e+02 -2.071879497e+02 1.50 -1.036747323e+02 -1.721071075e+02 -1.944539202e+02 1.52 -9.534042094e+01 -1.600956230e+02 -1.825250038e+02 1.54 -8.727003562e+01 -1.481641818e+02 -1.716169569e+02 1.56 -7.948970462e+01 -1.365652584e+02 -1.613420073e+02 1.58 -7.192837485e+01 -1.256216139e+02 -1.516066927e+02 1.60 -6.472306099e+01 -1.156885553e+02 -1.421661831e+02 1.62 -5.797763445e+01 -1.069058936e+02 -1.329302789e+02 1.64 -5.155664477e+01 -9.901499972e+01 -1.238829515e+02 1.66 -4.538926560e+01 -9.161311370e+01 -1.150779601e+02 1.68 -3.929927849e+01 -8.468433330e+01 -1.061877657e+02 1.70 -3.326045528e+01 -7.805569653e+01 -9.764321435e+01 1.72 -2.730203681e+01 -7.163654371e+01 -8.935821898e+01 1.74 -2.151537215e+01 -6.525281616e+01 -8.131493709e+01 1.76 -1.614384887e+01 -5.886605933e+01 -7.366315929e+01 1.78 -1.192863511e+01 -5.262285901e+01 -6.641756848e+01 1.80 -8.866540986e+00 -4.658938267e+01 -5.964740197e+01 1.82 -6.665557682e+00 -4.087489180e+01 -5.335040540e+01 1.84 -5.146418232e+00 -3.548646824e+01 -4.767399564e+01 1.86 -4.110059332e+00 -3.041737536e+01 -4.250963500e+01 1.88 -3.425961915e+00 -2.559658785e+01 -3.771487414e+01 1.90 -3.010220013e+00 -2.100814568e+01 -3.308992131e+01 1.92 -2.798760587e+00 -1.669643296e+01 -2.862392881e+01 1.94 -2.735117324e+00 -1.303754482e+01 -2.424996781e+01 1.96 -2.774579058e+00 -1.013214707e+01 -1.994185056e+01 1.98 -2.867617112e+00 -7.868996628e+00 -1.571646863e+01 2.00 -2.985445038e+00 -6.140611675e+00 -1.196897191e+01 2.02 -3.108170194e+00 -4.831508535e+00 -8.825351871e+00 2.04 -3.222988545e+00 -3.898547409e+00 -6.489027017e+00 2.06 -3.331870661e+00 -3.276599034e+00 -4.940672173e+00 2.08 -3.437237464e+00 -2.913727842e+00 -3.990962746e+00 2.10 -3.537267527e+00 -2.752076195e+00 -3.452034971e+00 2.12 -3.628200654e+00 -2.731929531e+00 -3.173851188e+00 2.14 -3.715243149e+00 -2.800566011e+00 -3.051631230e+00 2.16 -3.788459973e+00 -2.922254368e+00 -3.034179709e+00 2.18 -3.850892157e+00 -3.067999502e+00 -3.084008027e+00 2.20 -3.911836996e+00 -3.221715229e+00 -3.175536448e+00 2.22 -3.961292850e+00 -3.372847558e+00 -3.286733031e+00 2.24 -4.007720030e+00 -3.516211895e+00 -3.401647288e+00 2.26 -4.047677985e+00 -3.650155716e+00 -3.507606673e+00 2.28 -4.081371931e+00 -3.773140081e+00 -3.605877005e+00 2.30 -4.106528793e+00 -3.883566794e+00 -3.691741288e+00 2.32 -4.120165924e+00 -3.979208997e+00 -3.776759738e+00 2.34 -4.120407382e+00 -4.069781563e+00 -3.864544417e+00 2.36 -4.107413583e+00 -4.137375344e+00 -3.955710469e+00 2.38 -4.081845801e+00 -4.186899351e+00 -4.047611799e+00 2.40 -4.044608805e+00 -4.231813801e+00 -4.133164925e+00 2.42 -3.997024879e+00 -4.256962707e+00 -4.205640379e+00 2.44 -3.940679441e+00 -4.270723206e+00 -4.260695290e+00 2.46 -3.877375016e+00 -4.274767453e+00 -4.301575303e+00 2.48 -3.809011125e+00 -4.270321424e+00 -4.325596126e+00 2.50 -3.737274580e+00 -4.258272040e+00 -4.338535727e+00 2.52 -3.663339420e+00 -4.239131528e+00 -4.343388506e+00 2.54 -3.587886770e+00 -4.213001304e+00 -4.341559187e+00 2.56 -3.514264644e+00 -4.180199363e+00 -4.333511731e+00 2.58 -3.440860002e+00 -4.141295556e+00 -4.319521001e+00 2.60 -3.370439385e+00 -4.098468786e+00 -4.299533257e+00 2.62 -3.305500998e+00 -4.050214037e+00 -4.273220879e+00 2.64 -3.246841391e+00 -3.997832563e+00 -4.240113575e+00 2.66 -3.196525802e+00 -3.941854295e+00 -4.199763725e+00 2.68 -3.156063056e+00 -3.882729305e+00 -4.151856862e+00 2.70 -3.132604869e+00 -3.820956688e+00 -4.106432243e+00 2.72 -3.119949359e+00 -3.757207534e+00 -4.049857804e+00 2.74 -3.119765394e+00 -3.692313735e+00 -3.988093128e+00 2.76 -3.112931188e+00 -3.627200962e+00 -3.921760931e+00 2.78 -3.073637466e+00 -3.562836638e+00 -3.851906145e+00 2.80 -2.976798913e+00 -3.499987374e+00 -3.779587564e+00 2.82 -2.798601949e+00 -3.439155468e+00 -3.705819446e+00 2.84 -2.519334854e+00 -3.380539179e+00 -3.631530580e+00 2.86 -2.127671104e+00 -3.324221858e+00 -3.557649052e+00 2.88 -1.624578584e+00 -3.270431985e+00 -3.485145946e+00 2.90 -1.035145139e+00 -3.219572553e+00 -3.415056561e+00 2.92 -4.214361981e-01 -3.172161801e+00 -3.348500005e+00 2.94 1.674166265e-01 -3.129123433e+00 -3.286694454e+00 2.96 7.056903527e-01 -3.091594597e+00 -3.230945914e+00 2.98 1.185696816e+00 -3.060592821e+00 -3.182604270e+00 3.00 1.615848421e+00 -3.037010185e+00 -3.145170934e+00 3.02 1.996904070e+00 -3.014787560e+00 -3.120622027e+00 3.04 2.330499971e+00 -2.981837030e+00 -3.106757714e+00 3.06 2.621334906e+00 -2.929619255e+00 -3.105986121e+00 3.08 2.870140797e+00 -2.848263501e+00 -3.112484532e+00 3.10 3.077318764e+00 -2.728087994e+00 -3.106538446e+00 3.12 3.244023737e+00 -2.560069201e+00 -3.069974030e+00 3.14 3.372753970e+00 -2.329769718e+00 -2.991001939e+00 3.16 3.467350356e+00 -2.031704778e+00 -2.865075590e+00 3.18 3.532715786e+00 -1.655661797e+00 -2.693656319e+00 3.20 3.574402314e+00 -1.194617996e+00 -2.481209944e+00 3.22 3.583699680e+00 -6.595192378e-01 -2.232016344e+00 3.24 3.580424765e+00 -8.123670117e-02 -1.948930485e+00 3.26 3.562231423e+00 5.076282778e-01 -1.633092174e+00 3.28 3.532357327e+00 1.076640127e+00 -1.284806494e+00 3.30 3.493688334e+00 1.600269550e+00 -9.100852286e-01 3.32 3.448740275e+00 2.060503914e+00 -5.185761674e-01 3.34 3.399874096e+00 2.448288498e+00 -1.191806787e-01 3.36 3.348473753e+00 2.763066910e+00 2.798649748e-01 3.38 3.296106862e+00 3.010578619e+00 6.712254803e-01 3.40 3.243848763e+00 3.199852072e+00 1.048664225e+00 3.42 3.192466815e+00 3.340479942e+00 1.407103792e+00 3.44 3.142463602e+00 3.440771038e+00 1.742609111e+00 3.46 3.094191642e+00 3.507072372e+00 2.052333802e+00 3.48 3.048980017e+00 3.543920402e+00 2.364834466e+00 3.50 3.005792724e+00 3.554592335e+00 2.630255481e+00 3.52 2.965385440e+00 3.541733073e+00 2.867247736e+00 3.54 2.927836735e+00 3.507864705e+00 3.074826772e+00 3.56 2.893120026e+00 3.455686607e+00 3.252210191e+00 3.58 2.861115912e+00 3.388141853e+00 3.398744713e+00 3.60 2.831624325e+00 3.308346105e+00 3.513849324e+00 3.62 2.804376093e+00 3.219529057e+00 3.596979497e+00 3.64 2.779043452e+00 3.124990241e+00 3.647625661e+00 3.66 2.755249649e+00 3.028062386e+00 3.665357506e+00 3.68 2.732575790e+00 2.900634633e+00 3.649902241e+00 3.70 2.710575496e+00 2.788226331e+00 3.601321320e+00 3.72 2.688988525e+00 2.675049639e+00 3.520356037e+00 3.74 2.667768770e+00 2.562584884e+00 3.408731149e+00 3.76 2.646866862e+00 2.452152507e+00 3.269422402e+00 3.78 2.626206836e+00 2.344918375e+00 3.106840294e+00 3.80 2.605697845e+00 2.241897223e+00 2.926812290e+00 3.82 2.585234490e+00 2.143960218e+00 2.736273482e+00 3.84 2.564698985e+00 2.051839885e+00 2.542639943e+00 3.86 2.543953982e+00 1.966134984e+00 2.352970578e+00 3.88 2.522807036e+00 1.887311237e+00 2.173179735e+00 3.90 2.501005464e+00 1.816019017e+00 2.007406852e+00 3.92 2.478215757e+00 1.756412392e+00 1.857779989e+00 3.94 2.454068813e+00 1.711254992e+00 1.724651025e+00 3.96 2.428170348e+00 1.679687489e+00 1.607073655e+00 3.98 2.400097537e+00 1.658892013e+00 1.503404937e+00 4.00 2.369395701e+00 1.645351291e+00 1.411843134e+00 4.02 2.335574891e+00 1.635715223e+00 1.330811172e+00 4.04 2.298108186e+00 1.627338644e+00 1.259161592e+00 4.06 2.256414283e+00 1.618555753e+00 1.196233180e+00 4.08 2.209784700e+00 1.608746135e+00 1.141797109e+00 4.10 2.157434493e+00 1.598247006e+00 1.095939606e+00 4.12 2.098534770e+00 1.588151655e+00 1.058900262e+00 4.14 2.032224157e+00 1.580020630e+00 1.030920110e+00 4.16 1.957626146e+00 1.575559528e+00 1.012180617e+00 4.18 1.873878449e+00 1.576321935e+00 1.002801715e+00 4.20 1.780180624e+00 1.583404214e+00 1.002842648e+00 4.22 1.675864705e+00 1.597172786e+00 1.012312429e+00 4.24 1.560483805e+00 1.617027631e+00 1.031161253e+00 4.26 1.433949893e+00 1.641228069e+00 1.022432879e+00 4.28 1.296954175e+00 1.666914895e+00 1.043928364e+00 4.30 1.151078882e+00 1.692291778e+00 1.070568418e+00 4.32 9.987485470e-01 1.716713710e+00 1.101800020e+00 4.34 8.433121847e-01 1.739521609e+00 1.137064752e+00 4.36 6.890238223e-01 1.760063222e+00 1.175805919e+00 4.38 5.408603443e-01 1.777695250e+00 1.217471950e+00 4.40 4.041635450e-01 1.791788914e+00 1.261520329e+00 4.42 2.841105915e-01 1.801736980e+00 1.307421067e+00 4.44 1.850972396e-01 1.806964950e+00 1.354660114e+00 4.46 1.101604830e-01 1.806948486e+00 1.402742387e+00 4.48 6.058085797e-02 1.801230993e+00 1.451190827e+00 4.50 3.576895370e-02 1.789456083e+00 1.499551723e+00 4.52 3.347567698e-02 1.771416601e+00 1.547391886e+00 4.54 5.027499595e-02 1.747265038e+00 1.594340970e+00 4.56 8.213626430e-02 1.717564878e+00 1.640212823e+00 4.58 1.249361580e-01 1.683166681e+00 1.684869154e+00 4.60 1.748485501e-01 1.645208012e+00 1.728181242e+00 4.62 2.286243021e-01 1.605109626e+00 1.770026450e+00 4.64 2.837204435e-01 1.564528864e+00 1.810288240e+00 4.66 3.382993599e-01 1.525264875e+00 1.848855962e+00 4.68 3.911991841e-01 1.489115555e+00 1.885624206e+00 4.70 4.418202499e-01 1.457700957e+00 1.920490560e+00 4.72 4.899231822e-01 1.432283115e+00 1.953355040e+00 4.74 5.354765029e-01 1.413625586e+00 1.984120584e+00 4.76 5.785242631e-01 1.401912011e+00 2.012687289e+00 4.78 6.190924180e-01 1.396735321e+00 2.038924884e+00 4.80 6.571841510e-01 1.397189780e+00 2.062669307e+00 4.82 6.928141344e-01 1.402041935e+00 2.083750649e+00 4.84 7.260383526e-01 1.409883116e+00 2.101992612e+00 4.86 7.569838455e-01 1.419279190e+00 2.117209757e+00 4.88 7.858749606e-01 1.428891987e+00 2.129205094e+00 4.90 7.766156242e-01 1.437559364e+00 2.137768857e+00 4.92 7.873537290e-01 1.444331045e+00 2.142675197e+00 4.94 7.936550388e-01 1.448474250e+00 2.143680706e+00 4.96 7.957299973e-01 1.449452757e+00 2.140520329e+00 4.98 7.938364010e-01 1.446897156e+00 2.132908004e+00 5.00 7.882478214e-01 1.440562677e+00 2.120532361e+00 5.02 7.792273453e-01 1.430287378e+00 2.103056265e+00 5.04 7.670082536e-01 1.415953997e+00 2.080118441e+00 5.06 7.517817149e-01 1.397450955e+00 2.051332026e+00 5.08 7.336936801e-01 1.374662227e+00 2.016289501e+00 5.10 7.128465203e-01 1.347473137e+00 1.974568918e+00 5.12 6.893076443e-01 1.315777104e+00 1.925741451e+00 5.14 6.631205136e-01 1.279489499e+00 1.869387527e+00 5.16 6.343212712e-01 1.238561735e+00 1.805114912e+00 5.18 6.029549107e-01 1.193001327e+00 1.732585061e+00 5.20 5.690956442e-01 1.123470489e+00 1.651545710e+00 5.22 5.328769862e-01 1.061344638e+00 1.561914266e+00 5.24 4.945544975e-01 9.935584715e-01 1.464020881e+00 5.26 4.544796630e-01 9.206501808e-01 1.358527233e+00 5.28 4.130879095e-01 8.433624813e-01 1.246404240e+00 5.30 3.708992385e-01 7.626629270e-01 1.128970291e+00 5.32 3.285142402e-01 6.797505017e-01 1.007909396e+00 5.34 2.866011444e-01 5.960400203e-01 8.852554134e-01 5.36 2.458702719e-01 5.131174190e-01 7.633311240e-01 5.38 2.061710212e-01 4.326696960e-01 6.446460667e-01 5.40 1.696159320e-01 3.563798781e-01 5.317383548e-01 5.42 1.361895140e-01 2.858125321e-01 4.269977590e-01 5.44 1.063701171e-01 2.222871364e-01 3.324675487e-01 5.46 8.047674441e-02 1.667717497e-01 2.496745806e-01 5.48 5.862857959e-02 1.198060248e-01 1.795077184e-01 5.50 4.078339191e-02 8.145624999e-02 1.221663408e-01 5.52 2.675662124e-02 5.141252702e-02 7.718372546e-02 5.54 1.619413979e-02 2.897621716e-02 4.349591293e-02 5.56 8.633681976e-03 1.315696671e-02 1.973530634e-02 5.58 3.557693713e-03 2.853587025e-03 4.275571568e-03 5.60 4.392899127e-04 -3.118645384e-03 -4.679496866e-03 5.62 -1.220360400e-03 -5.905766904e-03 -8.857264371e-03 5.64 -1.866073991e-03 -6.530653256e-03 -9.793750352e-03 5.66 -1.872800507e-03 -5.849939537e-03 -8.773130234e-03 5.68 -1.537655565e-03 -4.536547272e-03 -6.803803881e-03 5.70 -1.079220100e-03 -3.079631609e-03 -4.619004834e-03 5.72 -6.430459427e-04 -1.796932706e-03 -2.695255805e-03 5.74 -3.098219756e-04 -8.540153002e-04 -1.280991809e-03 5.76 -1.062670419e-04 -2.903813882e-04 -4.355685692e-04 5.78 -1.768755723e-05 -4.801170188e-05 -7.201745815e-05 5.80 -7.473078360e-10 -5.607266909e-09 -8.410900357e-09 5.82 5.682424420e-06 1.545048213e-05 2.317573301e-05 5.84 6.340378063e-05 1.720603413e-04 2.580917202e-04 5.86 2.370460949e-04 6.435579811e-04 9.653536623e-04 5.88 5.905155153e-04 1.603172535e-03 2.404859483e-03 5.90 1.187729121e-03 3.224889322e-03 4.837721683e-03 5.92 2.092799285e-03 5.682746169e-03 8.525230399e-03 5.94 3.369742177e-03 9.151294645e-03 1.372948482e-02 5.96 5.082796307e-03 1.380545341e-02 2.071293484e-02 5.98 7.296131173e-03 1.981911376e-02 2.973572528e-02 6.00 4.028561909e-03 1.332593433e-02 1.857052633e-02