# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1996--Farkas-D-Jones-C--Nb-Ti-Al # implementation = 1996--Farkas-D--Nb-Ti-Al--LAMMPS--ipr1 # composition = NbTi3 # 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 nan nan nan 0.96 -2.033013360e+02 nan nan 0.98 -1.886889841e+02 nan nan 1.00 -1.749807952e+02 nan nan 1.02 -1.620354467e+02 nan nan 1.04 -1.497368173e+02 nan nan 1.06 -1.382637533e+02 -1.955022923e+02 nan 1.08 -1.272987241e+02 -1.823615794e+02 -2.298522452e+02 1.10 -1.170679340e+02 -1.696853408e+02 -2.136073376e+02 1.12 -1.073036423e+02 -1.579523413e+02 -1.982878471e+02 1.14 -9.817012153e+01 -1.467713365e+02 -1.841541630e+02 1.16 -8.944733422e+01 -1.361403478e+02 -1.707199505e+02 1.18 -8.145956602e+01 -1.262543510e+02 -1.582285612e+02 1.20 -7.381984772e+01 -1.168139690e+02 -1.464070191e+02 1.22 -6.663023479e+01 -1.078934630e+02 -1.352985515e+02 1.24 -5.980508197e+01 -9.962755488e+01 -1.248074810e+02 1.26 -5.334996031e+01 -9.172440221e+01 -1.148635402e+02 1.28 -4.733926033e+01 -8.415670019e+01 -1.056113028e+02 1.30 -4.167535850e+01 -7.691140182e+01 -9.696260352e+01 1.32 -3.635095100e+01 -7.009628325e+01 -8.883664263e+01 1.34 -3.144799560e+01 -6.365334936e+01 -8.118886676e+01 1.36 -2.684215875e+01 -5.756108156e+01 -7.421602375e+01 1.38 -2.251580437e+01 -5.180716815e+01 -6.757413691e+01 1.40 -1.843602918e+01 -4.636191591e+01 -6.134151966e+01 1.42 -1.470441525e+01 -4.134116552e+01 -5.556631450e+01 1.44 -1.114755059e+01 -3.656380860e+01 -5.013303382e+01 1.46 -7.785457460e+00 -3.201084866e+01 -4.496665864e+01 1.48 -4.604553097e+00 -2.766702736e+01 -4.005601312e+01 1.50 -1.654581540e+00 -2.352776082e+01 -3.538327062e+01 1.52 1.123409135e+00 -1.960097752e+01 -3.105070273e+01 1.54 3.747415988e+00 -1.596453044e+01 -2.692524487e+01 1.56 6.223532652e+00 -1.258881971e+01 -2.301949068e+01 1.58 8.557487628e+00 -9.396278360e+00 -1.932043509e+01 1.60 1.075478461e+01 -6.405150381e+00 -1.581322952e+01 1.62 1.275081278e+01 -3.577061262e+00 -1.247890247e+01 1.64 1.468545924e+01 -8.975263630e-01 -9.496313247e+00 1.66 1.653836627e+01 1.642921442e+00 -6.547708142e+00 1.68 1.831356827e+01 4.053416418e+00 -3.708452853e+00 1.70 1.999433540e+01 6.275828974e+00 -9.693022980e-01 1.72 1.981495201e+01 8.322904194e+00 1.664028116e+00 1.74 1.789779607e+01 1.030968930e+01 4.159069246e+00 1.76 1.600423268e+01 1.222428396e+01 6.513193008e+00 1.78 1.427803228e+01 1.406117422e+01 8.673808458e+00 1.80 1.267393763e+01 1.582500477e+01 1.074175971e+01 1.82 1.118480775e+01 1.750776769e+01 1.269579863e+01 1.84 9.803465425e+00 1.910599168e+01 1.454112171e+01 1.86 8.524296110e+00 2.050754942e+01 1.628854016e+01 1.88 7.342210162e+00 1.929027022e+01 1.794921534e+01 1.90 6.252074723e+00 1.754537310e+01 1.953069754e+01 1.92 5.248693721e+00 1.590127217e+01 2.054940844e+01 1.94 4.299946481e+00 1.435293949e+01 1.903970501e+01 1.96 3.449195771e+00 1.283274600e+01 1.731028915e+01 1.98 2.676540430e+00 1.143393243e+01 1.571826862e+01 2.00 1.965098466e+00 1.012856027e+01 1.423480037e+01 2.02 1.306133620e+00 8.909503301e+00 1.285483629e+01 2.04 6.946418011e-01 7.770473764e+00 1.156644503e+01 2.06 1.273363394e-01 6.707197712e+00 1.035615729e+01 2.08 -3.985953071e-01 5.715596492e+00 9.218373672e+00 2.10 -8.874910773e-01 4.792000626e+00 8.147707659e+00 2.12 -1.342822038e+00 3.933765375e+00 7.138925796e+00 2.14 -1.767382575e+00 3.138587777e+00 6.186553345e+00 2.16 -2.163533269e+00 2.403587397e+00 5.286794710e+00 2.18 -2.598448887e+00 1.725448897e+00 4.437372120e+00 2.20 -2.977364793e+00 1.100574430e+00 3.635417626e+00 2.22 -3.323722084e+00 5.242371726e-01 2.786464491e+00 2.24 -3.638965329e+00 -8.738227514e-03 2.023809900e+00 2.26 -3.924278751e+00 -5.001869167e-01 1.309812040e+00 2.28 -4.180793273e+00 -1.005397994e+00 6.415612671e-01 2.30 -4.409864661e+00 -1.444778348e+00 1.681384930e-02 2.32 -4.612838142e+00 -1.845763229e+00 -5.662514076e-01 2.34 -4.791517993e+00 -2.262556687e+00 -1.109374233e+00 2.36 -4.947974102e+00 -2.611606201e+00 -1.614193492e+00 2.38 -5.084248447e+00 -2.927709642e+00 -2.082171866e+00 2.40 -5.202027662e+00 -3.218087996e+00 -2.514759549e+00 2.42 -5.302645310e+00 -3.484798651e+00 -2.913310079e+00 2.44 -5.387868016e+00 -3.729691083e+00 -3.279095889e+00 2.46 -5.459763356e+00 -3.954273552e+00 -3.613397218e+00 2.48 -5.519921663e+00 -4.159685100e+00 -3.917197648e+00 2.50 -5.569221818e+00 -4.346924697e+00 -4.191369444e+00 2.52 -5.609501446e+00 -4.516929828e+00 -4.436661480e+00 2.54 -5.645336711e+00 -4.671022257e+00 -4.653859268e+00 2.56 -5.720268402e+00 -4.810807597e+00 -4.844419478e+00 2.58 -5.772912801e+00 -4.937474544e+00 -5.010348295e+00 2.60 -5.821488978e+00 -5.052160260e+00 -5.152712050e+00 2.62 -5.866488555e+00 -5.155639920e+00 -5.312381398e+00 2.64 -5.907719021e+00 -5.248308076e+00 -5.441426037e+00 2.66 -5.944621799e+00 -5.330683674e+00 -5.555337282e+00 2.68 -5.976547155e+00 -5.403354650e+00 -5.655316942e+00 2.70 -6.002930512e+00 -5.466922754e+00 -5.742343568e+00 2.72 -6.023642598e+00 -5.521988153e+00 -5.817347736e+00 2.74 -6.038648607e+00 -5.569221494e+00 -5.881230202e+00 2.76 -6.048199543e+00 -5.609549931e+00 -5.934853839e+00 2.78 -6.052539275e+00 -5.643610926e+00 -5.979061944e+00 2.80 -6.051865637e+00 -5.672354797e+00 -6.014673156e+00 2.82 -6.046341717e+00 -5.696925110e+00 -6.042594248e+00 2.84 -6.036078495e+00 -5.718210899e+00 -6.063741543e+00 2.86 -6.021187272e+00 -5.736825513e+00 -6.078792616e+00 2.88 -6.001877167e+00 -5.753120700e+00 -6.088376611e+00 2.90 -5.978374265e+00 -5.767209941e+00 -6.093018954e+00 2.92 -5.950889800e+00 -5.779161260e+00 -6.093084959e+00 2.94 -5.919632858e+00 -5.805173374e+00 -6.089011033e+00 2.96 -5.884811036e+00 -5.818667308e+00 -6.081023609e+00 2.98 -5.846695051e+00 -5.829422448e+00 -6.069419678e+00 3.00 -5.805611844e+00 -5.838205353e+00 -6.054734706e+00 3.02 -5.761868624e+00 -5.845555721e+00 -6.037505566e+00 3.04 -5.715689690e+00 -5.851699691e+00 -6.018027811e+00 3.06 -5.667213139e+00 -5.895107193e+00 -5.996265478e+00 3.08 -5.616567585e+00 -5.916425411e+00 -5.972394851e+00 3.10 -5.563873953e+00 -5.933236408e+00 -5.946695210e+00 3.12 -5.509286614e+00 -5.945668999e+00 -5.919466857e+00 3.14 -5.453053853e+00 -5.953809228e+00 -5.890983412e+00 3.16 -5.395443230e+00 -5.957735460e+00 -5.861498589e+00 3.18 -5.336722917e+00 -5.957534378e+00 -5.831222430e+00 3.20 -5.277163191e+00 -5.953275538e+00 -5.800123095e+00 3.22 -5.217000765e+00 -5.945014450e+00 -5.768084220e+00 3.24 -5.156204389e+00 -5.932794286e+00 -5.735250012e+00 3.26 -5.118235026e+00 -5.916634203e+00 -5.701757872e+00 3.28 -5.063879245e+00 -5.896584200e+00 -5.667746858e+00 3.30 -5.007656888e+00 -5.872825466e+00 -5.633352787e+00 3.32 -4.949669436e+00 -5.845578689e+00 -5.598716237e+00 3.34 -4.890016888e+00 -5.815058219e+00 -5.563975042e+00 3.36 -4.828808356e+00 -5.781428934e+00 -5.529253032e+00 3.38 -4.766154346e+00 -5.744757035e+00 -5.530556836e+00 3.40 -4.702277282e+00 -5.705173625e+00 -5.512786902e+00 3.42 -4.637502328e+00 -5.662865356e+00 -5.492780386e+00 3.44 -4.572143232e+00 -5.618033768e+00 -5.470649244e+00 3.46 -4.506490194e+00 -5.570892253e+00 -5.446483415e+00 3.48 -4.440670597e+00 -5.521644446e+00 -5.420301980e+00 3.50 -4.374708108e+00 -5.470457312e+00 -5.392154320e+00 3.52 -4.308620583e+00 -5.417460643e+00 -5.362103911e+00 3.54 -4.242418889e+00 -5.362777815e+00 -5.330201981e+00 3.56 -4.176111354e+00 -5.306532226e+00 -5.296492009e+00 3.58 -4.109706730e+00 -5.248848965e+00 -5.261056677e+00 3.60 -4.043301452e+00 -5.189851211e+00 -5.223973114e+00 3.62 -3.973457752e+00 -5.129540673e+00 -5.185141967e+00 3.64 -3.896465040e+00 -5.067906520e+00 -5.144453590e+00 3.66 -3.813585683e+00 -5.005043983e+00 -5.101951379e+00 3.68 -3.726007754e+00 -4.941043413e+00 -5.057676079e+00 3.70 -3.634795220e+00 -4.875991723e+00 -5.011666495e+00 3.72 -3.540899090e+00 -4.809960400e+00 -4.963963786e+00 3.74 -3.445169000e+00 -4.743007813e+00 -4.914615328e+00 3.76 -3.348358984e+00 -4.675184544e+00 -4.863667263e+00 3.78 -3.251141303e+00 -4.606538577e+00 -4.811181264e+00 3.80 -3.154110172e+00 -4.537179305e+00 -4.757333550e+00 3.82 -3.057791527e+00 -4.467298852e+00 -4.702367247e+00 3.84 -2.962650188e+00 -4.396356274e+00 -4.646522334e+00 3.86 -2.869094873e+00 -4.323662766e+00 -4.590034538e+00 3.88 -2.777484196e+00 -4.249817361e+00 -4.533055903e+00 3.90 -2.688131603e+00 -4.175281728e+00 -4.475616980e+00 3.92 -2.601313832e+00 -4.099941389e+00 -4.417739266e+00 3.94 -2.517271210e+00 -4.024203188e+00 -4.359437879e+00 3.96 -2.436212961e+00 -3.945315276e+00 -4.300726825e+00 3.98 -2.358319306e+00 -3.862959546e+00 -4.241615072e+00 4.00 -2.283720591e+00 -3.777784529e+00 -4.182104833e+00 4.02 -2.212459578e+00 -3.690377282e+00 -4.122330771e+00 4.04 -2.143686508e+00 -3.601270345e+00 -4.058507972e+00 4.06 -2.075895182e+00 -3.510947354e+00 -3.988345076e+00 4.08 -2.009867260e+00 -3.419845099e+00 -3.912871734e+00 4.10 -1.945512415e+00 -3.328358205e+00 -3.833026413e+00 4.12 -1.882757053e+00 -3.236844366e+00 -3.749661194e+00 4.14 -1.821581490e+00 -3.145626261e+00 -3.663549284e+00 4.16 -1.761920724e+00 -3.054991774e+00 -3.575384864e+00 4.18 -1.703684051e+00 -2.965201123e+00 -3.485793778e+00 4.20 -1.646750357e+00 -2.876485090e+00 -3.395332569e+00 4.22 -1.591076663e+00 -2.789052374e+00 -3.304501638e+00 4.24 -1.536658459e+00 -2.703076432e+00 -3.213743201e+00 4.26 -1.483613294e+00 -2.618681259e+00 -3.123446621e+00 4.28 -1.431967616e+00 -2.535968405e+00 -3.033954418e+00 4.30 -1.381811446e+00 -2.455024717e+00 -2.945565111e+00 4.32 -1.332919909e+00 -2.375917937e+00 -2.858532325e+00 4.34 -1.284926491e+00 -2.298705821e+00 -2.773075555e+00 4.36 -1.237578855e+00 -2.223436829e+00 -2.689375205e+00 4.38 -1.190385541e+00 -2.150172793e+00 -2.607582091e+00 4.40 -1.143343738e+00 -2.078971997e+00 -2.527822054e+00 4.42 -1.096798892e+00 -2.009877413e+00 -2.450224334e+00 4.44 -1.050955697e+00 -1.942925073e+00 -2.374911081e+00 4.46 -1.006353110e+00 -1.878151732e+00 -2.301991571e+00 4.48 -9.638772591e-01 -1.815606362e+00 -2.231564743e+00 4.50 -9.237322849e-01 -1.755332829e+00 -2.163717887e+00 4.52 -8.858148905e-01 -1.696512449e+00 -2.097308184e+00 4.54 -8.503040172e-01 -1.638699109e+00 -2.031784146e+00 4.56 -8.172114780e-01 -1.582243354e+00 -1.967786961e+00 4.58 -7.855638889e-01 -1.527063642e+00 -1.905307449e+00 4.60 -7.541375142e-01 -1.473131200e+00 -1.844351109e+00 4.62 -7.220198285e-01 -1.420465004e+00 -1.784928129e+00 4.64 -6.892005430e-01 -1.369204785e+00 -1.727025460e+00 4.66 -6.552109993e-01 -1.319407582e+00 -1.670603218e+00 4.68 -6.193566951e-01 -1.271202637e+00 -1.615596906e+00 4.70 -5.810674682e-01 -1.224482227e+00 -1.561957767e+00 4.72 -5.401636723e-01 -1.178936553e+00 -1.509678271e+00 4.74 -4.973546980e-01 -1.134396105e+00 -1.458789518e+00 4.76 -4.533409603e-01 -1.090421432e+00 -1.409423685e+00 4.78 -4.087267577e-01 -1.046825370e+00 -1.361627107e+00 4.80 -3.640442064e-01 -1.003934031e+00 -1.315507652e+00 4.82 -3.194168205e-01 -9.619899065e-01 -1.271029486e+00 4.84 -2.753915259e-01 -9.213694903e-01 -1.227925777e+00 4.86 -2.328397986e-01 -8.830348587e-01 -1.186049726e+00 4.88 -1.925662336e-01 -8.474927541e-01 -1.145150053e+00 4.90 -1.553017588e-01 -8.145689941e-01 -1.104866703e+00 4.92 -1.214651626e-01 -7.844580491e-01 -1.065249709e+00 4.94 -9.092647830e-02 -7.571984663e-01 -1.026487414e+00 4.96 -6.377707693e-02 -7.316952097e-01 -9.886643978e-01 4.98 -4.008425505e-02 -7.064276185e-01 -9.520254815e-01 5.00 -1.987792395e-02 -6.802919708e-01 -9.171674524e-01 5.02 -3.144534519e-03 -6.532217818e-01 -8.844441696e-01 5.04 9.996317750e-03 -6.244682475e-01 -8.536119513e-01 5.06 1.992402816e-02 -5.933091912e-01 -8.247415397e-01 5.08 2.732614684e-02 -5.697397970e-01 -7.979183632e-01 5.10 3.279710331e-02 -5.361211999e-01 -7.730473665e-01 5.12 3.685177849e-02 -5.009786996e-01 -7.492798730e-01 5.14 3.993005506e-02 -4.651887056e-01 -7.257179791e-01 5.16 4.238683162e-02 -4.294444176e-01 -7.016485586e-01 5.18 4.380422453e-02 -3.942408500e-01 -6.769220214e-01 5.20 4.411230632e-02 -3.596383624e-01 -6.513926968e-01 5.22 4.369321273e-02 -3.260506810e-01 -6.244750528e-01 5.24 2.383490738e-02 -2.938746403e-01 -5.956822080e-01 5.26 1.739535465e-02 -2.633702021e-01 -5.646010495e-01 5.28 1.146389195e-02 -2.346978400e-01 -5.312717337e-01 5.30 6.148566402e-03 -2.079458777e-01 -4.962227151e-01 5.32 1.510971419e-03 -1.831140234e-01 -4.599183222e-01 5.34 -2.425892619e-03 -1.599403268e-01 -4.227703276e-01 5.36 -5.669328910e-03 -1.382940653e-01 -3.851552872e-01 5.38 -8.247650071e-03 -1.180941267e-01 -3.472523894e-01 5.40 -1.020376837e-02 -9.931902545e-02 -3.092006331e-01 5.42 -1.159046843e-02 -8.198058677e-02 -2.716263484e-01 5.44 -1.246732869e-02 -6.609322344e-02 -2.351313964e-01 5.46 -1.289920914e-02 -5.167105493e-02 -2.002785000e-01 5.48 -1.295609800e-02 -3.872550694e-02 -1.675910665e-01 5.50 -1.271400253e-02 -2.733932717e-02 -1.373338411e-01 5.52 -1.225648722e-02 -1.751858802e-02 -1.094088667e-01 5.54 -1.167643302e-02 -9.075934375e-03 -8.391261471e-02 5.56 -1.106583563e-02 -1.831024281e-03 -6.092715357e-02 5.58 -1.045271457e-02 4.386416158e-03 -4.051476169e-02 5.60 -9.839070819e-03 9.736959453e-03 -2.271399762e-02 5.62 -9.226969895e-03 1.436999823e-02 -7.571112390e-03 5.64 -8.618574452e-03 1.842317137e-02 4.800459583e-03 5.66 -8.016117865e-03 2.202157038e-02 1.479381633e-02 5.68 -7.421881451e-03 2.527626354e-02 2.285656410e-02 5.70 -6.838169837e-03 2.808631993e-02 2.939293658e-02 5.72 -6.267286530e-03 3.016916129e-02 3.476057673e-02 5.74 -5.711509895e-03 3.165682839e-02 3.926930202e-02 5.76 -5.173068026e-03 3.267772477e-02 4.317979974e-02 5.78 -4.654115765e-03 3.334387259e-02 4.648347150e-02 5.80 -4.156709626e-03 3.375060594e-02 4.872327080e-02 5.82 -3.682783752e-03 3.397703037e-02 5.013497760e-02 5.84 -3.234125319e-03 3.408667261e-02 5.095895057e-02 5.86 -2.812351150e-03 2.120204810e-02 3.199778918e-02 5.88 -2.418882130e-03 1.799808761e-02 2.735853981e-02 5.90 -2.054920190e-03 1.507255843e-02 2.301079649e-02 5.92 -1.721423532e-03 1.243765084e-02 1.902684372e-02 5.94 -1.419082194e-03 1.009677901e-02 1.544978573e-02 5.96 -1.148294246e-03 8.046208291e-03 1.229895064e-02 5.98 -9.091411255e-04 6.276588726e-03 9.575061317e-03 6.00 -7.013635699e-04 4.774336071e-03 7.264970065e-03