# 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--ipr2 # composition = Cu3Fe # 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 -5.633438171e+02 nan nan 0.92 -5.250131265e+02 nan nan 0.94 -4.918686604e+02 nan nan 0.96 -4.621055547e+02 nan nan 0.98 -4.337183234e+02 nan nan 1.00 -4.065557155e+02 nan nan 1.02 -3.807638624e+02 -5.020519786e+02 -5.484047496e+02 1.04 -3.562267073e+02 -4.747332059e+02 -5.191088683e+02 1.06 -3.333105918e+02 -4.482757111e+02 -4.911534386e+02 1.08 -3.125625882e+02 -4.234121663e+02 -4.629458894e+02 1.10 -2.936157159e+02 -3.997224062e+02 -4.347764672e+02 1.12 -2.758436896e+02 -3.762515151e+02 -4.075373100e+02 1.14 -2.593141862e+02 -3.529915507e+02 -3.821614707e+02 1.16 -2.443419154e+02 -3.302526545e+02 -3.590359662e+02 1.18 -2.305993295e+02 -3.089917760e+02 -3.381804968e+02 1.20 -2.172295868e+02 -2.905188244e+02 -3.197435100e+02 1.22 -2.038680667e+02 -2.747619922e+02 -3.036041913e+02 1.24 -1.907560552e+02 -2.604292484e+02 -2.889859210e+02 1.26 -1.782999916e+02 -2.467978363e+02 -2.749106657e+02 1.28 -1.668673599e+02 -2.340804250e+02 -2.608572305e+02 1.30 -1.563707574e+02 -2.222611384e+02 -2.469811720e+02 1.32 -1.463034663e+02 -2.107685954e+02 -2.335104630e+02 1.34 -1.364362686e+02 -1.991796472e+02 -2.204709198e+02 1.36 -1.268834806e+02 -1.878586845e+02 -2.081210193e+02 1.38 -1.175799030e+02 -1.774727075e+02 -1.967141104e+02 1.40 -1.083371828e+02 -1.681730741e+02 -1.861038942e+02 1.42 -9.927053391e+01 -1.594355091e+02 -1.760272994e+02 1.44 -9.079764847e+01 -1.506799859e+02 -1.666396593e+02 1.46 -8.299322121e+01 -1.416885877e+02 -1.582494525e+02 1.48 -7.542263523e+01 -1.326266941e+02 -1.507481047e+02 1.50 -6.757882005e+01 -1.237998444e+02 -1.434968783e+02 1.52 -5.941258671e+01 -1.154353690e+02 -1.357044043e+02 1.54 -5.128794801e+01 -1.075384706e+02 -1.271150326e+02 1.56 -4.355611094e+01 -9.980223933e+01 -1.180645515e+02 1.58 -3.628374504e+01 -9.170401130e+01 -1.090132363e+02 1.60 -2.932874275e+01 -8.283629673e+01 -1.002077113e+02 1.62 -2.258602700e+01 -7.326949148e+01 -9.162901677e+01 1.64 -1.614650582e+01 -6.350922895e+01 -8.319461150e+01 1.66 -1.050846149e+01 -5.411820562e+01 -7.491527717e+01 1.68 -6.450297190e+00 -4.541382116e+01 -6.685049191e+01 1.70 -3.641671332e+00 -3.748102606e+01 -5.908600529e+01 1.72 -1.970391630e+00 -3.037070269e+01 -5.168144605e+01 1.74 -1.048728004e+00 -2.415138640e+01 -4.465556402e+01 1.76 -5.857775178e-01 -1.882744298e+01 -3.804391506e+01 1.78 -3.936214542e-01 -1.426502754e+01 -3.184832071e+01 1.80 -3.688779652e-01 -1.032855215e+01 -2.599947171e+01 1.82 -4.674245153e-01 -6.977428145e+00 -2.057323818e+01 1.84 -6.646988779e-01 -4.486069215e+00 -1.579024557e+01 1.86 -9.358561773e-01 -2.730751068e+00 -1.165036346e+01 1.88 -1.262259291e+00 -1.577970480e+00 -8.151737607e+00 1.90 -1.612587909e+00 -8.763946239e-01 -5.273320939e+00 1.92 -1.949423326e+00 -4.748620268e-01 -3.253563343e+00 1.94 -2.244123741e+00 -2.675042144e-01 -1.948012215e+00 1.96 -2.481504145e+00 -2.069031091e-01 -1.157897511e+00 1.98 -2.660828686e+00 -2.746711758e-01 -7.500490607e-01 2.00 -2.793679021e+00 -4.533631331e-01 -6.119014248e-01 2.02 -2.897504027e+00 -7.201302338e-01 -6.433247846e-01 2.04 -2.986591469e+00 -1.051055553e+00 -7.566000266e-01 2.06 -3.068596048e+00 -1.421505709e+00 -8.865321709e-01 2.08 -3.145517320e+00 -1.804641872e+00 -1.007692739e+00 2.10 -3.215653860e+00 -2.169319037e+00 -1.133171542e+00 2.12 -3.275659920e+00 -2.483978263e+00 -1.286950125e+00 2.14 -3.326354832e+00 -2.728199742e+00 -1.480021367e+00 2.16 -3.371399767e+00 -2.900332205e+00 -1.705910269e+00 2.18 -3.413863026e+00 -3.014867534e+00 -1.948412796e+00 2.20 -3.453988441e+00 -3.093650620e+00 -2.189296372e+00 2.22 -3.491066843e+00 -3.155891056e+00 -2.414789329e+00 2.24 -3.524728522e+00 -3.213371147e+00 -2.619665753e+00 2.26 -3.554056946e+00 -3.269061316e+00 -2.803565082e+00 2.28 -3.577583458e+00 -3.321649888e+00 -2.969857001e+00 2.30 -3.594106219e+00 -3.373376724e+00 -3.121459591e+00 2.32 -3.603295110e+00 -3.427002500e+00 -3.259888255e+00 2.34 -3.604816157e+00 -3.479291122e+00 -3.384562819e+00 2.36 -3.598620085e+00 -3.525123955e+00 -3.494058365e+00 2.38 -3.584834846e+00 -3.561276540e+00 -3.586428676e+00 2.40 -3.563447929e+00 -3.585964859e+00 -3.659383871e+00 2.42 -3.534462990e+00 -3.599330198e+00 -3.711015721e+00 2.44 -3.498147362e+00 -3.604308604e+00 -3.741066095e+00 2.46 -3.455511437e+00 -3.602995468e+00 -3.752190861e+00 2.48 -3.408403219e+00 -3.596580044e+00 -3.750278555e+00 2.50 -3.358983317e+00 -3.585770600e+00 -3.742873515e+00 2.52 -3.309154860e+00 -3.571220643e+00 -3.736876847e+00 2.54 -3.260202451e+00 -3.554001351e+00 -3.735547234e+00 2.56 -3.213279819e+00 -3.535176881e+00 -3.737702502e+00 2.58 -3.168644399e+00 -3.515594016e+00 -3.740163108e+00 2.60 -3.126286260e+00 -3.495915987e+00 -3.738597115e+00 2.62 -3.087267994e+00 -3.476609567e+00 -3.728084822e+00 2.64 -3.053310360e+00 -3.457987367e+00 -3.706596709e+00 2.66 -3.026103816e+00 -3.440165295e+00 -3.675800666e+00 2.68 -3.006907110e+00 -3.422879945e+00 -3.637658162e+00 2.70 -2.993616160e+00 -3.405636245e+00 -3.594115053e+00 2.72 -2.970589213e+00 -3.387873653e+00 -3.547030529e+00 2.74 -2.923059638e+00 -3.369066472e+00 -3.498130089e+00 2.76 -2.843523832e+00 -3.348810020e+00 -3.448996725e+00 2.78 -2.731080186e+00 -3.326687754e+00 -3.401176172e+00 2.80 -2.589957202e+00 -3.302013778e+00 -3.356003689e+00 2.82 -2.427981764e+00 -3.273994801e+00 -3.314696548e+00 2.84 -2.256938573e+00 -3.241980658e+00 -3.278139276e+00 2.86 -2.092959217e+00 -3.205951414e+00 -3.246869614e+00 2.88 -1.945088898e+00 -3.166708872e+00 -3.221031938e+00 2.90 -1.815932341e+00 -3.125202557e+00 -3.200279664e+00 2.92 -1.703571330e+00 -3.081978336e+00 -3.181348716e+00 2.94 -1.603454664e+00 -3.037373204e+00 -3.159298137e+00 2.96 -1.509939183e+00 -2.991638304e+00 -3.132082241e+00 2.98 -1.417165113e+00 -2.944932401e+00 -3.100214096e+00 3.00 -1.320036978e+00 -2.897422427e+00 -3.065844695e+00 3.02 -1.215293348e+00 -2.849261368e+00 -3.031282352e+00 3.04 -1.102405406e+00 -2.798714499e+00 -2.997977816e+00 3.06 -9.836849473e-01 -2.743073399e+00 -2.966139436e+00 3.08 -8.635085534e-01 -2.680519209e+00 -2.934267878e+00 3.10 -7.468171893e-01 -2.609479553e+00 -2.899145403e+00 3.12 -6.377290996e-01 -2.528693045e+00 -2.856446771e+00 3.14 -5.388143288e-01 -2.437214202e+00 -2.801260740e+00 3.16 -4.507209370e-01 -2.334428721e+00 -2.728720782e+00 3.18 -3.726041271e-01 -2.220067136e+00 -2.634866613e+00 3.20 -3.027098740e-01 -2.093770989e+00 -2.517207353e+00 3.22 -2.389329405e-01 -1.954999110e+00 -2.375333726e+00 3.24 -1.793243869e-01 -1.804078254e+00 -2.211964534e+00 3.26 -1.224954780e-01 -1.645905995e+00 -2.033710576e+00 3.28 -6.741094018e-02 -1.486571903e+00 -1.850066292e+00 3.30 -1.327519833e-02 -1.330967772e+00 -1.669018259e+00 3.32 4.051595366e-02 -1.182559994e+00 -1.495728047e+00 3.34 9.442626053e-02 -1.043278630e+00 -1.332561381e+00 3.36 1.488316537e-01 -9.138941853e-01 -1.179823246e+00 3.38 2.040957281e-01 -7.943412479e-01 -1.037402326e+00 3.40 2.605914778e-01 -6.838689327e-01 -9.054979711e-01 3.42 3.186548250e-01 -5.813878778e-01 -7.840482868e-01 3.44 3.785459141e-01 -4.858874386e-01 -6.727852216e-01 3.46 4.403105475e-01 -3.965798493e-01 -5.713081509e-01 3.48 5.035569854e-01 -3.128846550e-01 -4.791335608e-01 3.50 5.677484588e-01 -2.343497748e-01 -3.957291196e-01 3.52 6.322825518e-01 -1.605661432e-01 -3.205351774e-01 3.54 6.964943828e-01 -9.110475001e-02 -2.529771392e-01 3.56 7.596592838e-01 -2.548756395e-02 -1.924709985e-01 3.58 8.209960352e-01 3.673321305e-02 -1.384254927e-01 3.60 8.796710554e-01 9.588067500e-02 -9.024141443e-02 3.62 9.348034416e-01 1.522411853e-01 -4.730920418e-02 3.64 9.854690736e-01 2.060640603e-01 -9.015578286e-03 3.66 1.030704812e+00 2.575369794e-01 2.523767779e-02 3.68 1.069521034e+00 3.068042962e-01 5.606003637e-02 3.70 1.100914177e+00 3.539700791e-01 8.408292135e-02 3.72 1.123905407e+00 3.990942493e-01 1.099687559e-01 3.74 1.137557931e+00 4.421871042e-01 1.344052267e-01 3.76 1.140962845e+00 4.832035109e-01 1.581019177e-01 3.78 1.133254788e+00 5.220358638e-01 1.817826802e-01 3.80 1.113573598e+00 5.585057501e-01 2.061725677e-01 3.82 1.080229577e+00 5.923540767e-01 2.319731351e-01 3.84 1.031238360e+00 6.232292297e-01 2.598273034e-01 3.86 9.652072435e-01 6.506711103e-01 2.902353455e-01 3.88 8.812847110e-01 6.741092331e-01 3.232238917e-01 3.90 7.791650615e-01 6.929588747e-01 3.585272335e-01 3.92 6.590833101e-01 7.066646807e-01 3.957658480e-01 3.94 5.217605353e-01 7.147051969e-01 4.344840113e-01 3.96 3.683540570e-01 7.165845080e-01 4.741311117e-01 3.98 2.003986297e-01 7.118405927e-01 5.140779429e-01 4.00 2.540627020e-02 7.000545507e-01 5.536486290e-01 4.02 -1.882869515e-02 6.808596582e-01 5.921505579e-01 4.04 3.145198575e-01 6.539508562e-01 6.288978150e-01 4.06 1.238705305e+00 6.190937929e-01 6.632294613e-01 4.08 2.924737911e+00 5.761346981e-01 6.945199476e-01 4.10 5.501239214e+00 5.250096011e-01 7.221835999e-01 4.12 9.053957271e+00 4.657531836e-01 7.456590597e-01 4.14 1.362585633e+01 3.985024450e-01 7.643225739e-01 4.16 1.921774676e+01 3.230762038e-01 7.775168635e-01 4.18 2.578943216e+01 2.388339458e-01 7.845907346e-01 4.20 3.326152694e+01 1.455596363e-01 7.849052059e-01 4.22 4.151792555e+01 4.352446151e-02 7.778328952e-01 4.24 5.040879100e+01 -6.653594837e-02 7.627746040e-01 4.26 5.975440846e+01 -1.687001141e-01 7.391722343e-01 4.28 6.934946215e+01 -1.820119905e-01 7.065185648e-01 4.30 7.896817023e+01 -2.543014430e-02 6.643672411e-01 4.32 8.836956005e+01 3.576279194e-01 6.123423279e-01 4.34 9.730327362e+01 9.983790236e-01 5.501487809e-01 4.36 1.055153251e+02 1.902811229e+00 4.775814069e-01 4.38 1.127536465e+02 3.052932183e+00 3.945348228e-01 4.40 1.187773141e+02 4.409254906e+00 3.010115087e-01 4.42 1.233652778e+02 5.914472110e+00 1.971309349e-01 4.44 1.263254863e+02 7.498358115e+00 8.313601441e-02 4.46 1.275041418e+02 9.083621218e+00 -4.059990075e-02 4.48 1.267954269e+02 1.059253756e+01 -1.452675755e-01 4.50 1.241505587e+02 1.195381547e+01 -7.587905226e-02 4.52 1.195863653e+02 1.310988414e+01 3.396735226e-01 4.54 1.131922638e+02 1.402979075e+01 1.247443369e+00 4.56 1.051348610e+02 1.471352288e+01 2.766501468e+00 4.58 9.565887218e+01 1.518484891e+01 4.988160803e+00 4.60 8.508298789e+01 1.548650177e+01 7.976207188e+00 4.62 7.378990470e+01 1.567681760e+01 1.176750922e+01 4.64 6.220870639e+01 1.582390734e+01 1.637235391e+01 4.66 5.079044728e+01 1.599933141e+01 2.177499240e+01 4.68 3.999181427e+01 1.627235138e+01 2.793447245e+01 4.70 3.023118217e+01 1.670516089e+01 3.478573508e+01 4.72 2.181975830e+01 1.734899578e+01 4.224101089e+01 4.74 1.493414568e+01 1.824088322e+01 5.019153316e+01 4.76 9.607322722e+00 1.940052036e+01 5.850947084e+01 4.78 5.739162273e+00 2.082740554e+01 6.705019899e+01 4.80 3.126111962e+00 2.249870192e+01 7.565506067e+01 4.82 1.504530405e+00 2.436849047e+01 8.415408322e+01 4.84 5.980318549e-01 2.636944087e+01 9.236949856e+01 4.86 1.580029147e-01 2.841695246e+01 1.001191445e+02 4.88 -1.109174817e-02 3.041569813e+01 1.072206238e+02 4.90 -4.414840384e-02 3.226731490e+01 1.134954974e+02 4.92 -2.226238615e-02 3.387835538e+01 1.187739560e+02 4.94 1.289201311e-02 3.516704876e+01 1.228996844e+02 4.96 4.391273762e-02 3.606831725e+01 1.257351828e+02 4.98 6.590835635e-02 3.653655170e+01 1.271669816e+02 5.00 7.921903868e-02 3.654630596e+01 1.271111986e+02 5.02 8.579431622e-02 3.609112584e+01 1.255187145e+02 5.04 8.773932193e-02 3.518045823e+01 1.223804053e+02 5.06 8.685643922e-02 3.382965966e+01 1.177313455e+02 5.08 8.453584307e-02 3.206301857e+01 1.116542625e+02 5.10 8.174731199e-02 2.991930810e+01 1.042815782e+02 5.12 7.906780698e-02 2.745181380e+01 9.579527569e+01 5.14 7.673222191e-02 2.472752268e+01 8.642413166e+01 5.16 7.470048130e-02 2.182540626e+01 7.643785840e+01 5.18 7.273365510e-02 1.883366492e+01 6.613770496e+01 5.20 7.047832451e-02 1.584570663e+01 5.584273716e+01 5.22 6.769792886e-02 1.295633546e+01 4.587688782e+01 5.24 6.434888466e-02 1.025942292e+01 3.656122687e+01 5.26 6.042626536e-02 7.834464817e+00 2.816795136e+01 5.28 5.595882439e-02 5.738525387e+00 2.089284834e+01 5.30 5.101213537e-02 4.002779484e+00 1.484353936e+01 5.32 4.568814453e-02 2.631503893e+00 1.003607626e+01 5.34 4.012069574e-02 1.604081100e+00 6.401803955e+00 5.36 3.446675808e-02 8.798622962e-01 3.803949276e+00 5.38 2.889429111e-02 4.052441300e-01 2.061724237e+00 5.40 2.356799993e-02 1.216654951e-01 9.775161020e-01 5.42 1.863519214e-02 -2.694064067e-02 3.621699156e-01 5.44 1.421382856e-02 -8.857526300e-02 5.382523589e-02 5.46 1.038435257e-02 -1.002211782e-01 -7.219258206e-02 5.48 7.186354230e-03 -8.748218722e-02 -1.022892520e-01 5.50 4.619700970e-03 -6.614397267e-02 -9.001662801e-02 5.52 2.649664303e-03 -4.468126959e-02 -6.463152917e-02 5.54 1.216087688e-03 -2.681215448e-02 -3.975687378e-02 5.56 2.441583036e-04 -1.355201811e-02 -2.027640246e-02 5.58 -3.501704101e-04 -4.620206509e-03 -6.929561486e-03 5.60 -6.529114410e-04 7.623559187e-04 1.145060487e-03 5.62 -7.457033788e-04 3.481806270e-03 5.225326991e-03 5.64 -7.011746432e-04 4.363614431e-03 6.548093002e-03 5.66 -5.799443620e-04 4.107895630e-03 6.164422703e-03 5.68 -4.292816833e-04 3.269164515e-03 4.905781027e-03 5.70 -2.828957139e-04 2.253400367e-03 3.381279288e-03 5.72 -1.618354342e-04 1.327515101e-03 1.991745165e-03 5.74 -7.590723467e-05 6.348996563e-04 9.524679082e-04 5.76 -2.560864038e-05 2.169298988e-04 3.254093602e-04 5.78 -4.198820280e-06 3.581669885e-05 5.372545126e-05 5.80 -1.636199046e-08 1.304896298e-07 1.957344507e-07 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00