# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Tramontina-D-R-Deluigi-O-R-Pinzon-R-et-al--Fe-Cu-Ni # implementation = 2023--Tramontina-D-R--Fe-Cu-Ni--LAMMPS--ipr1 # composition = CuFe3 # 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 2023-06-29 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 7.781244455e+02 nan nan 0.92 7.004377443e+02 nan nan 0.94 6.311842061e+02 nan nan 0.96 5.694467585e+02 nan nan 0.98 5.143403614e+02 nan nan 1.00 4.650489662e+02 7.097200562e+02 8.134350187e+02 1.02 4.207173778e+02 6.441335498e+02 7.414361273e+02 1.04 3.805918704e+02 5.847320713e+02 6.759261487e+02 1.06 3.442032237e+02 5.311080341e+02 6.161736261e+02 1.08 3.112339535e+02 4.827193475e+02 5.615612018e+02 1.10 2.813514366e+02 4.390907548e+02 5.115804056e+02 1.12 2.543763996e+02 3.997639069e+02 4.659134238e+02 1.14 2.300979933e+02 3.643278717e+02 4.243335463e+02 1.16 2.082667984e+02 3.324114720e+02 3.866208133e+02 1.18 1.886674204e+02 3.036469598e+02 3.524359128e+02 1.20 1.711090225e+02 2.776841372e+02 3.214502130e+02 1.22 1.553861288e+02 2.541982186e+02 2.933822160e+02 1.24 1.412932551e+02 2.328555474e+02 2.679654344e+02 1.26 1.286462765e+02 2.133639284e+02 2.449439403e+02 1.28 1.172814139e+02 1.955343365e+02 2.240866309e+02 1.30 1.070394158e+02 1.792020445e+02 2.051866272e+02 1.32 9.777398673e+01 1.642362591e+02 1.880454900e+02 1.34 8.937284470e+01 1.505246552e+02 1.724832128e+02 1.36 8.173954809e+01 1.379706025e+02 1.583353881e+02 1.38 7.477622541e+01 1.264779254e+02 1.454582070e+02 1.40 6.839342100e+01 1.159569987e+02 1.337426560e+02 1.42 6.252104210e+01 1.063234462e+02 1.230819521e+02 1.44 5.710735205e+01 9.750279033e+01 1.133508986e+02 1.46 5.210966801e+01 8.942770731e+01 1.044473714e+02 1.48 4.749395251e+01 8.203445025e+01 9.627660477e+01 1.50 4.323373830e+01 7.526315758e+01 8.875054613e+01 1.52 3.930799433e+01 6.905629464e+01 8.180005245e+01 1.54 3.569609172e+01 6.335887964e+01 7.537203951e+01 1.56 3.237413445e+01 5.812014821e+01 6.942225172e+01 1.58 2.930053030e+01 5.329166505e+01 6.391142437e+01 1.60 2.644265642e+01 4.882709688e+01 5.880081492e+01 1.62 2.377933875e+01 4.468474619e+01 5.405736722e+01 1.64 2.128562283e+01 4.082879068e+01 4.965370861e+01 1.66 1.891624147e+01 3.723696520e+01 4.556913116e+01 1.68 1.664820412e+01 3.389473110e+01 4.178731900e+01 1.70 1.447292558e+01 3.078902942e+01 3.829280860e+01 1.72 1.240209911e+01 2.790012602e+01 3.506946384e+01 1.74 1.045002174e+01 2.521229327e+01 3.209846499e+01 1.76 8.630269192e+00 2.270234891e+01 2.935404801e+01 1.78 6.956739633e+00 2.035669621e+01 2.679900233e+01 1.80 5.445618952e+00 1.816597406e+01 2.441082881e+01 1.82 4.099230287e+00 1.612101410e+01 2.216807117e+01 1.84 2.905357654e+00 1.421287674e+01 2.004953546e+01 1.86 1.851239098e+00 1.243229152e+01 1.803459866e+01 1.88 9.249956625e-01 1.076826267e+01 1.610339111e+01 1.90 1.158914402e-01 9.213531366e+00 1.424317175e+01 1.92 -5.843394177e-01 7.769875634e+00 1.245658980e+01 1.94 -1.183482660e+00 6.438410417e+00 1.075180717e+01 1.96 -1.689256466e+00 5.218684957e+00 9.140454512e+00 1.98 -2.109355203e+00 4.109507081e+00 7.634723274e+00 2.00 -2.451682235e+00 3.109789540e+00 6.247051862e+00 2.02 -2.728111036e+00 2.209254819e+00 4.975908561e+00 2.04 -2.950135419e+00 1.392140850e+00 3.810073536e+00 2.06 -3.126491106e+00 6.517574203e-01 2.747433829e+00 2.08 -3.266754600e+00 -1.565548894e-02 1.785682960e+00 2.10 -3.380770658e+00 -6.135487832e-01 9.221778847e-01 2.12 -3.477397958e+00 -1.145222290e+00 1.542448005e-01 2.14 -3.560163237e+00 -1.613932107e+00 -5.207683652e-01 2.16 -3.629993930e+00 -2.022924362e+00 -1.106422662e+00 2.18 -3.687372134e+00 -2.375459814e+00 -1.607472440e+00 2.20 -3.732737129e+00 -2.675103327e+00 -2.028874615e+00 2.22 -3.766577874e+00 -2.925770868e+00 -2.376417061e+00 2.24 -3.790127756e+00 -3.132621598e+00 -2.658702454e+00 2.26 -3.804847887e+00 -3.301146615e+00 -2.884971906e+00 2.28 -3.811916273e+00 -3.436379492e+00 -3.064335528e+00 2.30 -3.812350378e+00 -3.543511277e+00 -3.205863676e+00 2.32 -3.807000742e+00 -3.627898569e+00 -3.318368286e+00 2.34 -3.796337509e+00 -3.694204188e+00 -3.409577871e+00 2.36 -3.780390747e+00 -3.746880030e+00 -3.486534578e+00 2.38 -3.759118281e+00 -3.788680238e+00 -3.553150525e+00 2.40 -3.732480279e+00 -3.820556085e+00 -3.610651929e+00 2.42 -3.700384057e+00 -3.843318481e+00 -3.660064711e+00 2.44 -3.662669235e+00 -3.857565345e+00 -3.702069879e+00 2.46 -3.619175864e+00 -3.863778353e+00 -3.737044419e+00 2.48 -3.570031462e+00 -3.862426795e+00 -3.765250917e+00 2.50 -3.515627232e+00 -3.854019034e+00 -3.786915225e+00 2.52 -3.456345746e+00 -3.839126996e+00 -3.802299777e+00 2.54 -3.392726211e+00 -3.818578359e+00 -3.812085960e+00 2.56 -3.325434757e+00 -3.793237451e+00 -3.817042806e+00 2.58 -3.255177169e+00 -3.763951063e+00 -3.817917583e+00 2.60 -3.182686169e+00 -3.731467951e+00 -3.815441001e+00 2.62 -3.108677866e+00 -3.696275407e+00 -3.810042200e+00 2.64 -3.033736843e+00 -3.658461756e+00 -3.801462705e+00 2.66 -2.958416199e+00 -3.617965187e+00 -3.789505991e+00 2.68 -2.883271116e+00 -3.574733577e+00 -3.774019144e+00 2.70 -2.808849829e+00 -3.528802002e+00 -3.754858229e+00 2.72 -2.735465441e+00 -3.480268541e+00 -3.731920893e+00 2.74 -2.663039927e+00 -3.429302342e+00 -3.705295205e+00 2.76 -2.591450901e+00 -3.376125285e+00 -3.675145308e+00 2.78 -2.520664818e+00 -3.321063070e+00 -3.641634043e+00 2.80 -2.450766206e+00 -3.264516770e+00 -3.604921828e+00 2.82 -2.381803171e+00 -3.206903635e+00 -3.565113973e+00 2.84 -2.313791219e+00 -3.148600172e+00 -3.522239298e+00 2.86 -2.246748629e+00 -3.089974475e+00 -3.476339959e+00 2.88 -2.180704844e+00 -3.031326451e+00 -3.427485435e+00 2.90 -2.115693866e+00 -2.972688462e+00 -3.375765279e+00 2.92 -2.051754391e+00 -2.913934400e+00 -3.321250891e+00 2.94 -1.988941770e+00 -2.854917610e+00 -3.263953574e+00 2.96 -1.927344692e+00 -2.795480603e+00 -3.203874860e+00 2.98 -1.867051295e+00 -2.735456077e+00 -3.141007734e+00 3.00 -1.807939916e+00 -2.674668654e+00 -3.075307960e+00 3.02 -1.749725464e+00 -2.612971733e+00 -3.006746430e+00 3.04 -1.692220631e+00 -2.550354308e+00 -2.935490679e+00 3.06 -1.635445125e+00 -2.486837757e+00 -2.861771285e+00 3.08 -1.579481751e+00 -2.422442071e+00 -2.785856996e+00 3.10 -1.524419815e+00 -2.357218741e+00 -2.708065777e+00 3.12 -1.470352360e+00 -2.291315180e+00 -2.628823939e+00 3.14 -1.417372696e+00 -2.224901933e+00 -2.548572362e+00 3.16 -1.365571386e+00 -2.158153079e+00 -2.467751327e+00 3.18 -1.315032786e+00 -2.091248782e+00 -2.386802277e+00 3.20 -1.265836512e+00 -2.024378468e+00 -2.306169094e+00 3.22 -1.218089239e+00 -1.957752257e+00 -2.226298421e+00 3.24 -1.171906825e+00 -1.891664025e+00 -2.147641341e+00 3.26 -1.127392531e+00 -1.826453261e+00 -2.070655190e+00 3.28 -1.084635160e+00 -1.762473659e+00 -1.995804704e+00 3.30 -1.043707885e+00 -1.700088678e+00 -1.923562576e+00 3.32 -1.004650934e+00 -1.639643290e+00 -1.854346371e+00 3.34 -9.674231545e-01 -1.581310857e+00 -1.788272846e+00 3.36 -9.319483158e-01 -1.525089980e+00 -1.725209745e+00 3.38 -8.981304261e-01 -1.470946340e+00 -1.664991134e+00 3.40 -8.658528276e-01 -1.418841370e+00 -1.607458612e+00 3.42 -8.349890868e-01 -1.368732285e+00 -1.552460290e+00 3.44 -8.054589521e-01 -1.320571365e+00 -1.499850052e+00 3.46 -7.772082517e-01 -1.274305376e+00 -1.449487104e+00 3.48 -7.501935549e-01 -1.229874149e+00 -1.401234604e+00 3.50 -7.243658216e-01 -1.187209807e+00 -1.354958804e+00 3.52 -6.996705629e-01 -1.146236078e+00 -1.310528190e+00 3.54 -6.760482204e-01 -1.106867287e+00 -1.267812063e+00 3.56 -6.534350667e-01 -1.069007894e+00 -1.226679193e+00 3.58 -6.317638348e-01 -1.032556072e+00 -1.187002217e+00 3.60 -6.109643549e-01 -9.974189311e-01 -1.148679614e+00 3.62 -5.909631178e-01 -9.634986114e-01 -1.111613983e+00 3.64 -5.716854965e-01 -9.306861217e-01 -1.075701844e+00 3.66 -5.530569677e-01 -8.988716869e-01 -1.040832900e+00 3.68 -5.349994462e-01 -8.679667589e-01 -1.006890039e+00 3.70 -5.174340997e-01 -8.378841736e-01 -9.737497330e-01 3.72 -5.002878957e-01 -8.085503660e-01 -9.413077565e-01 3.74 -4.835130038e-01 -7.799525697e-01 -9.095544397e-01 3.76 -4.670678925e-01 -7.520875057e-01 -8.785008608e-01 3.78 -4.509270920e-01 -7.249488254e-01 -8.481554991e-01 3.80 -4.351039386e-01 -6.985271411e-01 -8.185232832e-01 3.82 -4.196176227e-01 -6.728150140e-01 -7.896117520e-01 3.84 -4.044864903e-01 -6.478328641e-01 -7.614694517e-01 3.86 -3.897266657e-01 -6.236121659e-01 -7.341599471e-01 3.88 -3.753552385e-01 -6.001814984e-01 -7.077405810e-01 3.90 -3.613850824e-01 -5.775664670e-01 -6.822617576e-01 3.92 -3.478319344e-01 -5.557896718e-01 -6.577661394e-01 3.94 -3.347036326e-01 -5.348701123e-01 -6.342883830e-01 3.96 -3.220141965e-01 -5.148230912e-01 -6.118539569e-01 3.98 -3.097639205e-01 -4.956596509e-01 -5.904792477e-01 4.00 -2.979578701e-01 -4.773842139e-01 -5.701700018e-01 4.02 -2.866032655e-01 -4.599959992e-01 -5.509207757e-01 4.04 -2.756790131e-01 -4.434823600e-01 -5.327136648e-01 4.06 -2.651785622e-01 -4.278268916e-01 -5.155173756e-01 4.08 -2.551014558e-01 -4.129927494e-01 -4.992894638e-01 4.10 -2.454378524e-01 -3.989518876e-01 -4.839725862e-01 4.12 -2.360114574e-01 -3.855681021e-01 -4.694938923e-01 4.14 -2.268227447e-01 -3.728128448e-01 -4.557675815e-01 4.16 -2.179707229e-01 -3.607028875e-01 -4.426936164e-01 4.18 -2.095011158e-01 -3.491822735e-01 -4.301592725e-01 4.20 -2.014243180e-01 -3.381852977e-01 -4.180383218e-01 4.22 -1.937393102e-01 -3.276105789e-01 -4.062161612e-01 4.24 -1.865911746e-01 -3.172150644e-01 -3.946711300e-01 4.26 -1.798404176e-01 -3.068085137e-01 -3.834036970e-01 4.28 -1.731499353e-01 -2.962496583e-01 -3.724148167e-01 4.30 -1.662509209e-01 -2.854460574e-01 -3.617068424e-01 4.32 -1.589313074e-01 -2.743449209e-01 -3.512749166e-01 4.34 -1.510275488e-01 -2.629477398e-01 -3.411094113e-01 4.36 -1.424193422e-01 -2.515035560e-01 -3.312032402e-01 4.38 -1.330269598e-01 -2.402648866e-01 -3.215496773e-01 4.40 -1.227752374e-01 -2.294275191e-01 -3.121368181e-01 4.42 -1.117310764e-01 -2.191344103e-01 -3.029547185e-01 4.44 -1.002442499e-01 -2.094778689e-01 -2.939967811e-01 4.46 -8.864284090e-02 -2.005004405e-01 -2.852568814e-01 4.48 -7.722216261e-02 -1.921993976e-01 -2.767241681e-01 4.50 -6.624351490e-02 -1.845341464e-01 -2.683793573e-01 4.52 -5.592259501e-02 -1.774500949e-01 -2.602173054e-01 4.54 -4.642948925e-02 -1.708807173e-01 -2.522333231e-01 4.56 -3.788690644e-02 -1.647550043e-01 -2.444236010e-01 4.58 -3.037038097e-02 -1.590032134e-01 -2.367816971e-01 4.60 -2.390596490e-02 -1.534866685e-01 -2.291862066e-01 4.62 -1.847276996e-02 -1.481558174e-01 -2.216384583e-01 4.64 -1.401258634e-02 -1.430192806e-01 -2.142143660e-01 4.66 -1.043822855e-02 -1.380820508e-01 -2.069731636e-01 4.68 -7.640958023e-03 -1.333486194e-01 -1.999608992e-01 4.70 -5.503601051e-03 -1.288215895e-01 -1.932120120e-01 4.72 -3.907215345e-03 -1.245059820e-01 -1.867547131e-01 4.74 -2.744926489e-03 -1.204832590e-01 -1.807248376e-01 4.76 -1.922755848e-03 -1.166651507e-01 -1.749983513e-01 4.78 -1.357405885e-03 -1.128875886e-01 -1.693320079e-01 4.80 -9.795705292e-04 -1.090177258e-01 -1.635272138e-01 4.82 -7.324484741e-04 -1.049485373e-01 -1.574234310e-01 4.84 -5.725661418e-04 -1.005943207e-01 -1.508921060e-01 4.86 -4.673921858e-04 -9.588885994e-02 -1.438339149e-01 4.88 -3.935457735e-04 -9.078296461e-02 -1.361750719e-01 4.90 -3.365989048e-04 -8.524407061e-02 -1.278667309e-01 4.92 -2.880418461e-04 -7.923271688e-02 -1.188497003e-01 4.94 -2.447261616e-04 -7.279360817e-02 -1.091910373e-01 4.96 -2.059654914e-04 -6.609804757e-02 -9.914769636e-02 4.98 -1.715068280e-04 -5.930496040e-02 -8.895806561e-02 5.00 -1.410972921e-04 -5.255942275e-02 -7.883975913e-02 5.02 -1.144836653e-04 -4.599185616e-02 -6.898840923e-02 5.04 -9.141279762e-05 -3.971612648e-02 -5.957481472e-02 5.06 -7.163180853e-05 -3.382502838e-02 -5.073816757e-02 5.08 -5.488751105e-05 -2.839248721e-02 -4.258935581e-02 5.10 -4.092694135e-05 -2.347251308e-02 -3.520939462e-02 5.12 -2.949698490e-05 -1.909744952e-02 -2.864679928e-02 5.14 -2.034467859e-05 -1.527972554e-02 -2.292021331e-02 5.16 -1.321664117e-05 -1.201127538e-02 -1.801753807e-02 5.18 -7.860183398e-06 -9.267327449e-03 -1.390161617e-02 5.20 -4.022073405e-06 -7.010052511e-03 -1.051570377e-02 5.22 -1.449353937e-06 -5.191276352e-03 -7.787539528e-03 5.24 1.111489607e-07 -3.756408512e-03 -5.635237768e-03 5.26 9.126126551e-07 -2.649017073e-03 -3.974150609e-03 5.28 1.207859918e-06 -1.813036295e-03 -2.720179442e-03 5.30 1.249998762e-06 -1.198755547e-03 -1.798758321e-03 5.32 1.250000000e-06 -7.610039017e-04 -1.142130853e-03 5.34 1.250000000e-06 -4.594481812e-04 -6.897972718e-04 5.36 1.250000000e-06 -2.609323369e-04 -3.920235054e-04 5.38 1.250000000e-06 -1.367846604e-04 -2.058019906e-04 5.40 1.250000000e-06 -6.417677441e-05 -9.689016162e-05 5.42 1.250000000e-06 -2.553738065e-05 -3.893107098e-05 5.44 1.250000000e-06 -7.578629583e-06 -1.199294437e-05 5.46 1.250000000e-06 -7.915121617e-07 -1.812268242e-06 5.48 1.250000000e-06 9.576497169e-07 8.114745754e-07 5.50 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.52 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.54 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.56 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.58 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.60 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.62 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.64 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.66 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.68 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.70 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.72 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.74 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.76 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.78 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.80 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.82 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.84 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.86 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.88 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.90 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.92 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.94 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.96 1.250000000e-06 1.250000000e-06 1.250000000e-06 5.98 1.250000000e-06 1.250000000e-06 1.250000000e-06 6.00 1.250000000e-06 1.250000000e-06 1.250000000e-06