# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--LAMMPS--ipr1 # composition = Cr3Ti # 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 2024-03-01 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 -2.364949906e+02 nan nan 0.92 -2.220827673e+02 nan nan 0.94 -2.083591843e+02 nan nan 0.96 -1.951279024e+02 nan nan 0.98 -1.825953713e+02 nan nan 1.00 -1.711092574e+02 nan nan 1.02 -1.608054163e+02 -2.096627060e+02 -2.237747049e+02 1.04 -1.517059728e+02 -1.978427484e+02 -2.117953863e+02 1.06 -1.437214568e+02 -1.872315356e+02 -2.009961833e+02 1.08 -1.369553701e+02 -1.776855832e+02 -1.914734109e+02 1.10 -1.315210869e+02 -1.691593260e+02 -1.831374179e+02 1.12 -1.270870523e+02 -1.614793137e+02 -1.758198712e+02 1.14 -1.231978594e+02 -1.544475818e+02 -1.692986282e+02 1.16 -1.196882697e+02 -1.480521681e+02 -1.632689958e+02 1.18 -1.164570685e+02 -1.422485510e+02 -1.576238404e+02 1.20 -1.132472257e+02 -1.368399113e+02 -1.523819367e+02 1.22 -1.098603369e+02 -1.317412561e+02 -1.474404857e+02 1.24 -1.062439540e+02 -1.269819959e+02 -1.426585074e+02 1.26 -1.024273898e+02 -1.224362176e+02 -1.380139801e+02 1.28 -9.843796381e+01 -1.178833015e+02 -1.334120358e+02 1.30 -9.425936196e+01 -1.133199517e+02 -1.286817852e+02 1.32 -8.990703411e+01 -1.089344312e+02 -1.237894694e+02 1.34 -8.536326123e+01 -1.048150569e+02 -1.187977975e+02 1.36 -8.057391207e+01 -1.008814242e+02 -1.136719207e+02 1.38 -7.551166211e+01 -9.704547708e+01 -1.083521154e+02 1.40 -7.024756195e+01 -9.330582132e+01 -1.028706498e+02 1.42 -6.491369421e+01 -8.969899545e+01 -9.735051815e+01 1.44 -5.960586748e+01 -8.622012720e+01 -9.189643927e+01 1.46 -5.436098410e+01 -8.277355560e+01 -8.652810944e+01 1.48 -4.920767683e+01 -7.921567906e+01 -8.127179841e+01 1.50 -4.420217642e+01 -7.542892012e+01 -7.620793559e+01 1.52 -3.941417381e+01 -7.138375308e+01 -7.141827114e+01 1.54 -3.489199353e+01 -6.715260244e+01 -6.691482849e+01 1.56 -3.065157226e+01 -6.285437939e+01 -6.264047664e+01 1.58 -2.671041717e+01 -5.859832338e+01 -5.853773779e+01 1.60 -2.309775312e+01 -5.445691002e+01 -5.461639938e+01 1.62 -1.983656250e+01 -5.045249198e+01 -5.093863251e+01 1.64 -1.693060222e+01 -4.655654097e+01 -4.755395644e+01 1.66 -1.435888328e+01 -4.273245419e+01 -4.445185715e+01 1.68 -1.208845225e+01 -3.895940421e+01 -4.157651150e+01 1.70 -1.009224659e+01 -3.525496760e+01 -3.885390553e+01 1.72 -8.348470811e+00 -3.166080335e+01 -3.621498769e+01 1.74 -6.824698570e+00 -2.821560211e+01 -3.361564331e+01 1.76 -5.487588926e+00 -2.496117457e+01 -3.106077802e+01 1.78 -4.493819764e+00 -2.193141945e+01 -2.859607160e+01 1.80 -3.854782706e+00 -1.914638965e+01 -2.626859352e+01 1.82 -3.465656194e+00 -1.661748744e+01 -2.410825851e+01 1.84 -3.253466750e+00 -1.434102220e+01 -2.211605217e+01 1.86 -3.159961272e+00 -1.229190644e+01 -2.026364899e+01 1.88 -3.140884685e+00 -1.042747935e+01 -1.850761461e+01 1.90 -3.164387645e+00 -8.696495805e+00 -1.680446409e+01 1.92 -3.208524319e+00 -7.127847351e+00 -1.511986856e+01 1.94 -3.261203197e+00 -5.707427770e+00 -1.339801110e+01 1.96 -3.317320034e+00 -4.428160721e+00 -1.164979086e+01 1.98 -3.375252371e+00 -3.438792652e+00 -9.897750046e+00 2.00 -3.435955642e+00 -2.723191782e+00 -8.166865110e+00 2.02 -3.499184855e+00 -2.239555167e+00 -6.623302436e+00 2.04 -3.561229559e+00 -1.948477686e+00 -5.472445251e+00 2.06 -3.616037339e+00 -1.812255019e+00 -4.652387497e+00 2.08 -3.659029948e+00 -1.798581814e+00 -4.097821917e+00 2.10 -3.687345673e+00 -1.880903353e+00 -3.746536400e+00 2.12 -3.699598653e+00 -2.036827688e+00 -3.545007288e+00 2.14 -3.701718098e+00 -2.245939233e+00 -3.450808621e+00 2.16 -3.704722444e+00 -2.487749905e+00 -3.431153138e+00 2.18 -3.719095640e+00 -2.741698035e+00 -3.460770242e+00 2.20 -3.749895125e+00 -2.986779568e+00 -3.520106575e+00 2.22 -3.793366914e+00 -3.206617985e+00 -3.593840932e+00 2.24 -3.845097727e+00 -3.392713803e+00 -3.671655687e+00 2.26 -3.900323520e+00 -3.541076196e+00 -3.745870045e+00 2.28 -3.954296157e+00 -3.654699584e+00 -3.810316243e+00 2.30 -4.002137120e+00 -3.739127127e+00 -3.859790051e+00 2.32 -4.039418612e+00 -3.802921901e+00 -3.889994597e+00 2.34 -4.065023508e+00 -3.854067461e+00 -3.900370381e+00 2.36 -4.079552185e+00 -3.897138223e+00 -3.900436484e+00 2.38 -4.083930931e+00 -3.936423934e+00 -3.900598356e+00 2.40 -4.079090437e+00 -3.975251696e+00 -3.908507327e+00 2.42 -4.065737364e+00 -4.012776045e+00 -3.923694910e+00 2.44 -4.044680836e+00 -4.046937494e+00 -3.942782451e+00 2.46 -4.016833442e+00 -4.076242749e+00 -3.963256541e+00 2.48 -3.983070896e+00 -4.099975184e+00 -3.983094611e+00 2.50 -3.944365547e+00 -4.117831248e+00 -4.001475566e+00 2.52 -3.901570291e+00 -4.129145576e+00 -4.018152253e+00 2.54 -3.855535404e+00 -4.134103100e+00 -4.033004985e+00 2.56 -3.807134096e+00 -4.133160816e+00 -4.045274662e+00 2.58 -3.756967629e+00 -4.126735986e+00 -4.054369846e+00 2.60 -3.705603494e+00 -4.115380178e+00 -4.060341767e+00 2.62 -3.653572627e+00 -4.099582968e+00 -4.063089657e+00 2.64 -3.600880451e+00 -4.079634603e+00 -4.061953997e+00 2.66 -3.547296336e+00 -4.055782778e+00 -4.056073150e+00 2.68 -3.492549254e+00 -4.028270255e+00 -4.045161651e+00 2.70 -3.436402946e+00 -3.997304253e+00 -4.029854041e+00 2.72 -3.378687092e+00 -3.963111567e+00 -4.010902196e+00 2.74 -3.319390000e+00 -3.925834180e+00 -3.989066017e+00 2.76 -3.258475584e+00 -3.885472936e+00 -3.964860583e+00 2.78 -3.195853241e+00 -3.842191805e+00 -3.938319477e+00 2.80 -3.131561840e+00 -3.796410177e+00 -3.909388458e+00 2.82 -3.065734060e+00 -3.748646948e+00 -3.878018074e+00 2.84 -2.998560316e+00 -3.699433728e+00 -3.844277343e+00 2.86 -2.930231605e+00 -3.649041092e+00 -3.808355287e+00 2.88 -2.860965862e+00 -3.597344113e+00 -3.770512978e+00 2.90 -2.790897879e+00 -3.544110079e+00 -3.731022895e+00 2.92 -2.719996009e+00 -3.489331398e+00 -3.690146077e+00 2.94 -2.648067618e+00 -3.432910041e+00 -3.648072229e+00 2.96 -2.574835277e+00 -3.374734729e+00 -3.604669585e+00 2.98 -2.500135787e+00 -3.314849437e+00 -3.559677913e+00 3.00 -2.423938895e+00 -3.253466517e+00 -3.513007614e+00 3.02 -2.346269721e+00 -3.190934106e+00 -3.464674430e+00 3.04 -2.267147959e+00 -3.127687650e+00 -3.414708786e+00 3.06 -2.186636758e+00 -3.064086707e+00 -3.363285048e+00 3.08 -2.104857860e+00 -3.000212641e+00 -3.310631625e+00 3.10 -2.022034038e+00 -2.935997866e+00 -3.256907794e+00 3.12 -1.938541529e+00 -2.871259352e+00 -3.202300664e+00 3.14 -1.854940288e+00 -2.805779908e+00 -3.146947072e+00 3.16 -1.771765160e+00 -2.739407447e+00 -3.090847055e+00 3.18 -1.689514219e+00 -2.672056045e+00 -3.033742729e+00 3.20 -1.608602127e+00 -2.603699542e+00 -2.975065233e+00 3.22 -1.529348707e+00 -2.534236526e+00 -2.914417342e+00 3.24 -1.451992798e+00 -2.463549974e+00 -2.851521435e+00 3.26 -1.376671862e+00 -2.391590348e+00 -2.786157608e+00 3.28 -1.303469299e+00 -2.318387990e+00 -2.718234603e+00 3.30 -1.232463530e+00 -2.244037503e+00 -2.647812379e+00 3.32 -1.163733773e+00 -2.168750252e+00 -2.575086770e+00 3.34 -1.097303214e+00 -2.092841802e+00 -2.500389607e+00 3.36 -1.033149727e+00 -2.016563684e+00 -2.424145913e+00 3.38 -9.712352126e-01 -1.940074939e+00 -2.346714267e+00 3.40 -9.114919859e-01 -1.863497866e+00 -2.268315421e+00 3.42 -8.538272703e-01 -1.787073374e+00 -2.189157685e+00 3.44 -7.981571644e-01 -1.711029747e+00 -2.109464152e+00 3.46 -7.444482395e-01 -1.635570585e+00 -2.029614677e+00 3.48 -6.927022332e-01 -1.560899151e+00 -1.950042034e+00 3.50 -6.429179333e-01 -1.487242499e+00 -1.871123108e+00 3.52 -5.950819396e-01 -1.414839429e+00 -1.793176520e+00 3.54 -5.491700526e-01 -1.343919776e+00 -1.716449443e+00 3.56 -5.051481286e-01 -1.274707453e+00 -1.641151658e+00 3.58 -4.629728427e-01 -1.207389769e+00 -1.567490947e+00 3.60 -4.226071980e-01 -1.142081400e+00 -1.495649465e+00 3.62 -3.840361768e-01 -1.078867847e+00 -1.425782804e+00 3.64 -3.472409062e-01 -1.017816390e+00 -1.358014743e+00 3.66 -3.121925270e-01 -9.590007631e-01 -1.292416688e+00 3.68 -2.788567970e-01 -9.024884437e-01 -1.229040705e+00 3.70 -2.471962889e-01 -8.483311092e-01 -1.167919383e+00 3.72 -2.171650677e-01 -7.965376608e-01 -1.109046025e+00 3.74 -1.887183646e-01 -7.470566005e-01 -1.052368663e+00 3.76 -1.622741075e-01 -6.998207527e-01 -9.978365632e-01 3.78 -1.386453260e-01 -6.547550329e-01 -9.454100407e-01 3.80 -1.176132536e-01 -6.117772805e-01 -8.950570218e-01 3.82 -9.893413263e-02 -5.707991605e-01 -8.467447084e-01 3.84 -8.278807295e-02 -5.317265774e-01 -8.004268001e-01 3.86 -6.955713129e-02 -4.944653595e-01 -7.560360651e-01 3.88 -5.970103353e-02 -4.589582080e-01 -7.135243644e-01 3.90 -5.363634531e-02 -4.251661932e-01 -6.728305587e-01 3.92 -5.163076862e-02 -3.930478200e-01 -6.338595345e-01 3.94 -5.378026934e-02 -3.625532823e-01 -5.965143502e-01 3.96 -5.999162683e-02 -3.336192890e-01 -5.606841431e-01 3.98 -6.997778143e-02 -3.061791636e-01 -5.262493360e-01 4.00 -8.326791961e-02 -2.801628245e-01 -4.930920701e-01 4.02 -9.923129557e-02 -2.556314521e-01 -4.611116128e-01 4.04 -1.171073773e-01 -2.330091212e-01 -4.302422007e-01 4.06 -1.360600511e-01 -2.126477085e-01 -4.004345774e-01 4.08 -1.553125897e-01 -1.947677911e-01 -3.716514037e-01 4.10 -1.741431656e-01 -1.794792847e-01 -3.438634210e-01 4.12 -1.918763803e-01 -1.667929382e-01 -3.170432104e-01 4.14 -2.079055683e-01 -1.566233180e-01 -2.911428308e-01 4.16 -2.217104970e-01 -1.487948783e-01 -2.661007282e-01 4.18 -2.328701241e-01 -1.430421027e-01 -2.418571230e-01 4.20 -2.410759307e-01 -1.386248448e-01 -2.186754507e-01 4.22 -2.461568214e-01 -1.347433505e-01 -1.972465767e-01 4.24 -2.480642852e-01 -1.309006196e-01 -1.781637751e-01 4.26 -2.468605452e-01 -1.268408965e-01 -1.618738107e-01 4.28 -2.427018479e-01 -1.224879359e-01 -1.482211091e-01 4.30 -2.358222768e-01 -1.178564315e-01 -1.363379128e-01 4.32 -2.265198197e-01 -1.130151786e-01 -1.256556985e-01 4.34 -2.151424894e-01 -1.080563192e-01 -1.159087372e-01 4.36 -2.020677004e-01 -1.030793932e-01 -1.070418400e-01 4.38 -1.876813811e-01 -9.817336810e-02 -9.913371189e-02 4.40 -1.723580626e-01 -9.339417550e-02 -9.233424856e-02 4.42 -1.564425576e-01 -8.875907614e-02 -8.681527503e-02 4.44 -1.402383931e-01 -8.424600400e-02 -8.273210341e-02 4.46 -1.240028525e-01 -7.979804354e-02 -8.019599407e-02 4.48 -1.079447838e-01 -7.533080845e-02 -7.925484041e-02 4.50 -9.224845042e-02 -7.074372174e-02 -7.988245878e-02 4.52 -7.709980848e-02 -6.593022205e-02 -8.197451585e-02 4.54 -6.268529351e-02 -6.078017738e-02 -8.535943829e-02 4.56 -4.917328132e-02 -5.522452197e-02 -8.984107027e-02 4.58 -3.670230155e-02 -4.923834394e-02 -9.518922763e-02 4.60 -2.538060036e-02 -4.284545137e-02 -1.011418008e-01 4.62 -1.528531817e-02 -3.612503395e-02 -1.074164790e-01 4.64 -6.462015319e-03 -2.921128171e-02 -1.137228800e-01 4.66 1.076123729e-03 -2.228395086e-02 -1.197736412e-01 4.68 7.360966610e-03 -1.554960213e-02 -1.252958106e-01 4.70 1.246146836e-02 -9.217815063e-03 -1.300437356e-01 4.72 1.646346070e-02 -3.476867645e-03 -1.338151634e-01 4.74 1.946596729e-02 1.537797409e-03 -1.364487695e-01 4.76 2.158269266e-02 5.762347295e-03 -1.378260198e-01 4.78 2.294912329e-02 9.222284701e-03 -1.378516921e-01 4.80 2.370345517e-02 1.201469854e-02 -1.364556027e-01 4.82 2.397240924e-02 1.426100059e-02 -1.336143092e-01 4.84 2.386509518e-02 1.609939441e-02 -1.293505070e-01 4.86 2.347015664e-02 1.766539855e-02 -1.237293928e-01 4.88 2.285723525e-02 1.907485271e-02 -1.168540004e-01 4.90 2.208171329e-02 2.041351378e-02 -1.088604509e-01 4.92 2.119064122e-02 2.173366200e-02 -9.991035483e-02 4.94 2.022787703e-02 2.305603058e-02 -9.018556015e-02 4.96 1.922842314e-02 2.437548158e-02 -7.987977629e-02 4.98 1.821364439e-02 2.566829526e-02 -6.919270307e-02 5.00 1.720355090e-02 2.690013255e-02 -5.832249063e-02 5.02 1.621647327e-02 2.803028436e-02 -4.746721471e-02 5.04 1.526724336e-02 2.900892708e-02 -3.683861746e-02 5.06 1.436625852e-02 2.980273063e-02 -2.663002343e-02 5.08 1.351897432e-02 3.039365079e-02 -1.700750926e-02 5.10 1.272607637e-02 3.076962439e-02 -8.109483325e-03 5.12 1.198412824e-02 3.092407629e-02 -4.696030688e-05 5.14 1.128623787e-02 3.085563723e-02 7.096305602e-03 5.16 1.062296193e-02 3.056686570e-02 1.326340093e-02 5.18 9.983051144e-03 3.006382829e-02 1.842377723e-02 5.20 9.354326666e-03 2.935629641e-02 2.257248596e-02 5.22 8.730785243e-03 2.845936089e-02 2.573350526e-02 5.24 8.114420194e-03 2.739282493e-02 2.796236000e-02 5.26 7.507415294e-03 2.617672648e-02 2.932834979e-02 5.28 6.911882422e-03 2.483180656e-02 2.991105739e-02 5.30 6.329802475e-03 2.337915682e-02 2.979917018e-02 5.32 5.763093313e-03 2.184046587e-02 2.908908977e-02 5.34 5.213607261e-03 2.023758196e-02 2.788199972e-02 5.36 4.683148313e-03 1.859200217e-02 2.628022013e-02 5.38 4.173530718e-03 1.692479640e-02 2.438336784e-02 5.40 3.686631604e-03 1.525657155e-02 2.228472609e-02 5.42 3.224429013e-03 1.360706840e-02 2.006831249e-02 5.44 2.789041406e-03 1.199536575e-02 1.780753464e-02 5.46 2.382771524e-03 1.044036318e-02 1.556543074e-02 5.48 2.008085644e-03 8.961113475e-03 1.339579134e-02 5.50 1.667652932e-03 7.577619031e-03 1.134576041e-02 5.52 1.364277894e-03 6.310815333e-03 9.457622619e-03 5.54 1.099310020e-03 5.175202927e-03 7.759560334e-03 5.56 8.705968832e-04 4.168873512e-03 6.252242441e-03 5.58 6.755794825e-04 3.288163876e-03 4.931967940e-03 5.60 5.117026888e-04 2.529173750e-03 3.793725467e-03 5.62 3.764156722e-04 1.887494647e-03 2.831260060e-03 5.64 2.671029074e-04 1.357382498e-03 2.036092063e-03 5.66 1.811311147e-04 9.319681628e-04 1.397962293e-03 5.68 1.157988205e-04 6.027366424e-04 9.041091283e-04 5.70 6.836235018e-05 3.597643163e-04 5.396478354e-04 5.72 3.601117256e-05 1.916162666e-04 2.874247392e-04 5.74 1.590283004e-05 8.567664809e-05 1.285150306e-04 5.76 5.145241597e-06 2.819240697e-05 4.228861588e-05 5.78 8.239443037e-07 4.670687617e-06 7.006031554e-06 5.80 1.396551724e-09 6.925732760e-09 1.062025862e-08 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