# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Plummer-G-Tucker-G-J--Ti-Al-C # implementation = 2019--Plummer-G--Ti-Al-C--LAMMPS--ipr1 # composition = Al3C # 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 5.469452842e+02 nan nan 0.80 4.982159674e+02 nan nan 0.82 4.545103256e+02 nan nan 0.84 4.154220101e+02 nan nan 0.86 3.800676596e+02 5.264960366e+02 nan 0.88 3.482839796e+02 4.828191132e+02 5.372438218e+02 0.90 3.195892772e+02 4.434322433e+02 4.949955611e+02 0.92 2.935261108e+02 4.083029870e+02 4.569008578e+02 0.94 2.697939392e+02 3.768306450e+02 4.221517103e+02 0.96 2.481661014e+02 3.482952660e+02 3.902728577e+02 0.98 2.284718750e+02 3.221015405e+02 3.609016958e+02 1.00 2.104295216e+02 2.980344018e+02 3.337956726e+02 1.02 1.939496915e+02 2.758671242e+02 3.087584246e+02 1.04 1.788090476e+02 2.554038456e+02 2.858076041e+02 1.06 1.647830192e+02 2.366591899e+02 2.647661086e+02 1.08 1.519078024e+02 2.194924529e+02 2.454534865e+02 1.10 1.400286764e+02 2.036549993e+02 2.277016017e+02 1.12 1.290553494e+02 1.889225073e+02 2.112652561e+02 1.14 1.188419404e+02 1.752246781e+02 1.960802228e+02 1.16 1.093420774e+02 1.624857824e+02 1.820601711e+02 1.18 1.005588746e+02 1.506161904e+02 1.691281522e+02 1.20 9.253033705e+01 1.395355972e+02 1.572450302e+02 1.22 8.520906095e+01 1.291899121e+02 1.464302222e+02 1.24 7.846233887e+01 1.195452170e+02 1.365740007e+02 1.26 7.222690130e+01 1.105804788e+02 1.273634321e+02 1.28 6.635517299e+01 1.023067464e+02 1.187680175e+02 1.30 6.085310700e+01 9.479887312e+01 1.107415661e+02 1.32 5.574676125e+01 8.811239282e+01 1.031945846e+02 1.34 5.100397423e+01 8.204926325e+01 9.601903326e+01 1.36 4.663696439e+01 7.642294681e+01 8.922185138e+01 1.38 4.265267130e+01 7.115379011e+01 8.277673700e+01 1.40 3.907641654e+01 6.617501059e+01 7.670874649e+01 1.42 3.592084005e+01 6.148189932e+01 7.104172121e+01 1.44 3.310158270e+01 5.707272966e+01 6.578442348e+01 1.46 3.051728983e+01 5.285458966e+01 6.095337469e+01 1.48 2.814542866e+01 4.881275365e+01 5.650833905e+01 1.50 2.592302505e+01 4.496734569e+01 5.246262470e+01 1.52 2.382783103e+01 4.132404176e+01 4.884561752e+01 1.54 2.184705662e+01 3.789806379e+01 4.557739964e+01 1.56 1.994467060e+01 3.470672035e+01 4.249820149e+01 1.58 1.811292857e+01 3.175380011e+01 3.957344389e+01 1.60 1.635874635e+01 2.902473133e+01 3.679265624e+01 1.62 1.468845713e+01 2.652156482e+01 3.411112607e+01 1.64 1.310790324e+01 2.422265012e+01 3.153380347e+01 1.66 1.162272043e+01 2.212236183e+01 2.906857414e+01 1.68 1.023859897e+01 2.023851746e+01 2.671201230e+01 1.70 8.961340773e+00 1.858113743e+01 2.447084374e+01 1.72 7.796537640e+00 1.708008047e+01 2.235307424e+01 1.74 6.739255016e+00 1.567848479e+01 2.035733192e+01 1.76 5.776533705e+00 1.436218604e+01 1.847567977e+01 1.78 4.911737891e+00 1.311841012e+01 1.671814004e+01 1.80 4.145656334e+00 1.194334120e+01 1.509499408e+01 1.82 3.460746950e+00 1.082051201e+01 1.360912249e+01 1.84 2.821208037e+00 9.736597415e+00 1.224548724e+01 1.86 2.215329629e+00 8.694907958e+00 1.100843836e+01 1.88 1.629688408e+00 7.698543864e+00 9.900107481e+00 1.90 1.067084544e+00 6.750345343e+00 8.882378133e+00 1.92 5.302120711e-01 5.852890724e+00 7.932400973e+00 1.94 2.147343626e-02 5.008515177e+00 7.049856132e+00 1.96 -4.569541052e-01 4.219319951e+00 6.233882561e+00 1.98 -9.030343199e-01 3.487142075e+00 5.482949632e+00 2.00 -1.314803197e+00 2.813461035e+00 4.791799010e+00 2.02 -1.690353196e+00 2.199233697e+00 4.140421545e+00 2.04 -2.031576389e+00 1.641260434e+00 3.517736109e+00 2.06 -2.340857007e+00 1.135527791e+00 2.915998982e+00 2.08 -2.616558510e+00 6.812504517e-01 2.336988304e+00 2.10 -2.857358885e+00 2.767021149e-01 1.782380697e+00 2.12 -3.062534878e+00 -8.447515563e-02 1.253742274e+00 2.14 -3.232246850e+00 -4.286513284e-01 7.525439348e-01 2.16 -3.367748935e+00 -7.598061883e-01 2.801828079e-01 2.18 -3.480405755e+00 -1.077139610e+00 -1.620032533e-01 2.20 -3.580821126e+00 -1.379908031e+00 -5.727416968e-01 2.22 -3.669756701e+00 -1.667438794e+00 -9.508635354e-01 2.24 -3.747932858e+00 -1.939131318e+00 -1.295380474e+00 2.26 -3.816030924e+00 -2.194448775e+00 -1.605598985e+00 2.28 -3.874695177e+00 -2.432904853e+00 -1.881258448e+00 2.30 -3.924534743e+00 -2.654050957e+00 -2.122669684e+00 2.32 -3.966125406e+00 -2.857469468e+00 -2.330823483e+00 2.34 -4.000011321e+00 -3.042778274e+00 -2.508364899e+00 2.36 -4.026706647e+00 -3.209650335e+00 -2.668521099e+00 2.38 -4.046697089e+00 -3.357849477e+00 -2.815568146e+00 2.40 -4.060441377e+00 -3.486904925e+00 -2.950225591e+00 2.42 -4.068372653e+00 -3.596159706e+00 -3.073177476e+00 2.44 -4.070899806e+00 -3.685791089e+00 -3.185102689e+00 2.46 -4.068408726e+00 -3.756367725e+00 -3.288656253e+00 2.48 -4.055497457e+00 -3.809131105e+00 -3.385274135e+00 2.50 -4.025652270e+00 -3.850882380e+00 -3.474976950e+00 2.52 -3.979280332e+00 -3.884663031e+00 -3.557797752e+00 2.54 -3.917039042e+00 -3.911325417e+00 -3.633784177e+00 2.56 -3.839819718e+00 -3.931765947e+00 -3.702998071e+00 2.58 -3.748737544e+00 -3.946887115e+00 -3.765513249e+00 2.60 -3.645115617e+00 -3.957551434e+00 -3.821412126e+00 2.62 -3.530462184e+00 -3.964528508e+00 -3.870781995e+00 2.64 -3.406440482e+00 -3.968438484e+00 -3.913711721e+00 2.66 -3.274831311e+00 -3.969697787e+00 -3.950289593e+00 2.68 -3.137489714e+00 -3.968476245e+00 -3.980602918e+00 2.70 -2.996299400e+00 -3.964677730e+00 -4.004739767e+00 2.72 -2.853131999e+00 -3.957957550e+00 -4.022793021e+00 2.74 -2.709823376e+00 -3.947787105e+00 -4.034866517e+00 2.76 -2.568185617e+00 -3.932652407e+00 -4.040302749e+00 2.78 -2.430078934e+00 -3.904801015e+00 -4.033017862e+00 2.80 -2.297566131e+00 -3.862510048e+00 -4.011720598e+00 2.82 -2.172937311e+00 -3.806240859e+00 -3.976555554e+00 2.84 -2.055304294e+00 -3.738410572e+00 -3.927800899e+00 2.86 -1.946901472e+00 -3.660536002e+00 -3.865887598e+00 2.88 -1.852196219e+00 -3.573438247e+00 -3.792547048e+00 2.90 -1.775389468e+00 -3.478039211e+00 -3.709095576e+00 2.92 -1.714611458e+00 -3.375353040e+00 -3.616187292e+00 2.94 -1.651605614e+00 -3.266475732e+00 -3.514588194e+00 2.96 -1.584723524e+00 -3.152573012e+00 -3.405171742e+00 2.98 -1.514578413e+00 -3.034866812e+00 -3.288912218e+00 3.00 -1.441842851e+00 -2.914316191e+00 -3.166876859e+00 3.02 -1.367249552e+00 -2.791262958e+00 -3.040218749e+00 3.04 -1.291590336e+00 -2.666685252e+00 -2.910173766e+00 3.06 -1.215712718e+00 -2.541694696e+00 -2.778066710e+00 3.08 -1.140513520e+00 -2.417522936e+00 -2.645333734e+00 3.10 -1.066928696e+00 -2.295545666e+00 -2.513569650e+00 3.12 -9.959185187e-01 -2.177305528e+00 -2.384607484e+00 3.14 -9.284472690e-01 -2.064524657e+00 -2.260629788e+00 3.16 -8.654568045e-01 -1.959090933e+00 -2.144290013e+00 3.18 -8.078339196e-01 -1.862996357e+00 -2.038781806e+00 3.20 -7.563723056e-01 -1.778207620e+00 -1.947741273e+00 3.22 -7.117311748e-01 -1.706465686e+00 -1.874845002e+00 3.24 -6.743940498e-01 -1.649045389e+00 -1.823059524e+00 3.26 -6.446324997e-01 -1.605307498e+00 -1.791759746e+00 3.28 -6.224802532e-01 -1.565004797e+00 -1.764180618e+00 3.30 -6.077210364e-01 -1.525997836e+00 -1.736560216e+00 3.32 -5.964339306e-01 -1.488452322e+00 -1.708930402e+00 3.34 -5.852624183e-01 -1.452481828e+00 -1.681320948e+00 3.36 -5.742106575e-01 -1.418145786e+00 -1.653759636e+00 3.38 -5.632824055e-01 -1.385451341e+00 -1.626272369e+00 3.40 -5.524810412e-01 -1.354359498e+00 -1.598883257e+00 3.42 -5.418095868e-01 -1.324795415e+00 -1.571614720e+00 3.44 -5.312707279e-01 -1.296661902e+00 -1.544487570e+00 3.46 -5.203304108e-01 -1.268629002e+00 -1.516366342e+00 3.48 -5.071882722e-01 -1.236436440e+00 -1.483338032e+00 3.50 -4.918470322e-01 -1.199971852e+00 -1.445297053e+00 3.52 -4.744866341e-01 -1.159193363e+00 -1.402496648e+00 3.54 -4.552986533e-01 -1.114113509e+00 -1.355200715e+00 3.56 -4.344849735e-01 -1.065172459e+00 -1.303687166e+00 3.58 -4.122564966e-01 -1.012830604e+00 -1.248251326e+00 3.60 -3.888318531e-01 -9.575660541e-01 -1.189209337e+00 3.62 -3.644360817e-01 -8.998721272e-01 -1.126901519e+00 3.64 -3.392992487e-01 -8.402548173e-01 -1.061695673e+00 3.66 -3.136549773e-01 -7.792302258e-01 -9.939902903e-01 3.68 -2.877388622e-01 -7.173219356e-01 -9.242176291e-01 3.70 -2.617867475e-01 -6.550583066e-01 -8.528465767e-01 3.72 -2.360328504e-01 -5.929696586e-01 -7.803851889e-01 3.74 -2.107077212e-01 -5.315852933e-01 -7.073827130e-01 3.76 -1.860360376e-01 -4.714302873e-01 -6.344308236e-01 3.78 -1.622342398e-01 -4.130219609e-01 -5.621636840e-01 3.80 -1.395080301e-01 -3.568659029e-01 -4.912563217e-01 3.82 -1.180497682e-01 -3.034514026e-01 -4.224206747e-01 3.84 -9.803581367e-02 -2.532461270e-01 -3.563985597e-01 3.86 -7.962387993e-02 -2.066898868e-01 -2.939507664e-01 3.88 -6.295047987e-02 -1.641873739e-01 -2.358415491e-01 3.90 -4.812855599e-02 -1.260998429e-01 -1.828180322e-01 3.92 -3.524539631e-02 -9.273586109e-02 -1.355845146e-01 3.94 -2.436094139e-02 -6.434145583e-02 -9.477238610e-02 3.96 -1.550658368e-02 -4.109024222e-02 -6.090729392e-02 3.98 -8.684549357e-03 -2.307436071e-02 -3.437620785e-02 4.00 -3.867932745e-03 -1.029724360e-02 -1.539788283e-02 4.02 -1.001426444e-03 -2.669284592e-03 -4.000630123e-03 4.04 -2.756703593e-06 -7.351200394e-06 -1.102677506e-05 4.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 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