# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Setyawan-W-Gao-N-Kurtz-R-J--W-Re # implementation = 2018--Setyawan-W--W-Re--LAMMPS--ipr1 # composition = Re # 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 A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 6.146331870e+03 nan 0.72 nan nan nan nan nan nan nan nan 5.600878255e+03 nan 0.74 nan nan nan nan nan nan nan nan 5.099723696e+03 nan 0.76 nan nan nan nan nan 3.820799546e+03 nan nan 4.626062853e+03 nan 0.78 nan nan nan nan nan 3.456184141e+03 nan nan 4.196584839e+03 nan 0.80 nan nan nan nan nan 3.094293411e+03 nan nan 3.825191967e+03 nan 0.82 nan nan nan nan nan 2.778965450e+03 nan nan 3.473686342e+03 nan 0.84 nan nan nan nan nan 2.504265914e+03 nan nan 3.147005563e+03 nan 0.86 nan nan nan 6.284596639e+03 6.273175763e+03 2.251235011e+03 nan nan 2.839365669e+03 4.226689843e+03 0.88 nan 3.809013147e+03 nan 5.806323455e+03 5.779530296e+03 2.019111580e+03 nan nan 2.566123890e+03 3.893075661e+03 0.90 nan 3.474862113e+03 nan 5.331639766e+03 5.309633364e+03 1.814656520e+03 3.645197349e+03 nan 2.308936895e+03 3.526726975e+03 0.92 nan 3.179383541e+03 nan 4.911254990e+03 4.894372277e+03 1.635166349e+03 3.343923940e+03 nan 2.074155531e+03 3.201577513e+03 0.94 nan 2.917859443e+03 nan 4.538274235e+03 4.526554590e+03 1.478155102e+03 3.059304293e+03 nan 1.865499388e+03 2.912836887e+03 0.96 nan 2.685680570e+03 nan 4.207340977e+03 4.200636720e+03 1.341351680e+03 2.771751386e+03 nan 1.679426719e+03 2.656186280e+03 0.98 3.914897443e+03 2.479796325e+03 3.561846205e+03 3.913798694e+03 3.911759042e+03 1.222167204e+03 2.514578336e+03 3.623480637e+03 1.513051912e+03 2.427984634e+03 1.00 3.611640085e+03 2.278083281e+03 3.317912915e+03 3.623520184e+03 3.635339305e+03 1.118525680e+03 2.284520287e+03 3.346317606e+03 1.364031230e+03 2.205299662e+03 1.02 3.340678640e+03 2.098743422e+03 3.101979024e+03 3.363994453e+03 3.388227689e+03 1.028497964e+03 2.076446405e+03 3.098855504e+03 1.227224112e+03 2.005426733e+03 1.04 3.098352706e+03 1.938938635e+03 2.848198749e+03 3.116452315e+03 3.136050923e+03 9.200510959e+02 1.879461672e+03 2.877531529e+03 1.098650317e+03 1.825058103e+03 1.06 2.881234189e+03 1.773049505e+03 2.606339763e+03 2.891362521e+03 2.902926156e+03 8.213266025e+02 1.701746168e+03 2.679520115e+03 9.810579787e+02 1.661481295e+03 1.08 2.686219728e+03 1.609281381e+03 2.387687815e+03 2.689644270e+03 2.693749447e+03 7.364121099e+02 1.540665663e+03 2.502332903e+03 8.793506757e+02 1.512913655e+03 1.10 2.511057331e+03 1.449415478e+03 2.189662145e+03 2.508798729e+03 2.506126682e+03 6.626648983e+02 1.394146342e+03 2.328640707e+03 7.892454494e+02 1.378653690e+03 1.12 2.354115221e+03 1.297882950e+03 2.010027677e+03 2.346582503e+03 2.337788957e+03 5.980424223e+02 1.260681779e+03 2.164326337e+03 7.090680651e+02 1.257612633e+03 1.14 2.184875864e+03 1.157415716e+03 1.846934421e+03 2.175582597e+03 2.164923206e+03 5.410747495e+02 1.139201726e+03 1.970113546e+03 6.411498677e+02 1.138791358e+03 1.16 1.992308268e+03 1.025502384e+03 1.699004453e+03 1.985979799e+03 1.978794221e+03 4.908173540e+02 1.028885554e+03 1.792587144e+03 5.834980750e+02 1.018173040e+03 1.18 1.816389491e+03 9.064357963e+02 1.565294445e+03 1.812810766e+03 1.809101410e+03 4.466057989e+02 9.300296501e+02 1.629904045e+03 5.342753818e+02 9.108436829e+02 1.20 1.655032585e+03 8.030662708e+02 1.444820115e+03 1.654260843e+03 1.653976045e+03 4.078686283e+02 8.423506190e+02 1.480520676e+03 4.919412607e+02 8.190207256e+02 1.22 1.506363133e+03 7.137122648e+02 1.303736702e+03 1.505977464e+03 1.506304143e+03 3.542635907e+02 7.591222365e+02 1.343365939e+03 4.456728736e+02 7.407096169e+02 1.24 1.369431539e+03 6.365178186e+02 1.173301632e+03 1.369553032e+03 1.370307882e+03 3.074909335e+02 6.871712474e+02 1.217496284e+03 4.040960113e+02 6.739401597e+02 1.26 1.243484430e+03 5.698134964e+02 1.052442663e+03 1.244070028e+03 1.245070494e+03 2.668858191e+02 6.249488358e+02 1.102014202e+03 3.678282169e+02 6.167877193e+02 1.28 1.127821350e+03 5.121165260e+02 9.407672778e+02 1.128736839e+03 1.129846746e+03 2.315430949e+02 5.712077865e+02 9.960826167e+02 3.360467496e+02 5.674945521e+02 1.30 1.021718937e+03 4.621296611e+02 8.417161913e+02 1.022805390e+03 1.023947101e+03 2.007802727e+02 5.248857108e+02 9.011692700e+02 3.079803077e+02 5.246694384e+02 1.32 9.254968676e+02 4.187352660e+02 7.545196794e+02 9.266668636e+02 9.277733017e+02 1.740224877e+02 4.850252623e+02 8.151196490e+02 2.796772484e+02 4.872461079e+02 1.34 8.409824928e+02 3.809985279e+02 6.778658217e+02 8.421766889e+02 8.431583982e+02 1.507997720e+02 4.505679880e+02 7.382604731e+02 2.497668314e+02 4.545038502e+02 1.36 7.668861510e+02 3.480393014e+02 6.106123835e+02 7.679288750e+02 7.686724191e+02 1.307140444e+02 4.082714788e+02 6.707755275e+02 2.230577897e+02 4.258620974e+02 1.38 7.017920236e+02 3.190795014e+02 5.515969679e+02 7.025208097e+02 7.029707248e+02 1.133863335e+02 3.714892202e+02 6.113630247e+02 1.991611083e+02 4.007072750e+02 1.40 6.362744913e+02 2.935013117e+02 4.997027248e+02 6.366503094e+02 6.368240071e+02 9.845583422e+01 3.393306053e+02 5.538859177e+02 1.777537881e+02 3.659660995e+02 1.42 5.750274887e+02 2.708618025e+02 4.541119545e+02 5.751101811e+02 5.750752824e+02 8.562979845e+01 3.110953689e+02 5.010215859e+02 1.585536008e+02 3.298478993e+02 1.44 5.206581659e+02 2.508503810e+02 4.141802595e+02 5.205439844e+02 5.203857498e+02 7.466048957e+01 2.861479957e+02 4.542368597e+02 1.413312583e+02 2.973614677e+02 1.46 4.723942322e+02 2.332425220e+02 3.793059202e+02 4.721580316e+02 4.719334121e+02 6.531646301e+01 2.638930367e+02 4.129080442e+02 1.259009759e+02 2.680755976e+02 1.48 4.296210843e+02 2.178230310e+02 3.488770703e+02 4.293055982e+02 4.290429875e+02 5.735752285e+01 2.438498860e+02 3.765010685e+02 1.121160475e+02 2.416461115e+02 1.50 3.918077489e+02 2.043934501e+02 3.223628094e+02 3.914307092e+02 3.911344304e+02 5.058355401e+01 2.256548577e+02 3.445046022e+02 9.985020569e+01 2.177748040e+02 1.52 3.584505921e+02 1.927264186e+02 2.992802652e+02 3.580287422e+02 3.576902636e+02 4.482368603e+01 2.090172427e+02 3.163904334e+02 8.898975223e+01 1.961773171e+02 1.54 3.291168234e+02 1.825637555e+02 2.791893624e+02 3.286327751e+02 3.282350483e+02 3.992452427e+01 1.937219043e+02 2.916660542e+02 7.941420944e+01 1.766161495e+02 1.56 3.033482831e+02 1.736416479e+02 2.616937693e+02 3.027858922e+02 3.023265724e+02 3.575137721e+01 1.796292740e+02 2.698490271e+02 7.099052574e+01 1.588898376e+02 1.58 2.805974292e+02 1.657406328e+02 2.464302441e+02 2.799967190e+02 2.795096528e+02 3.218506697e+01 1.645028321e+02 2.505376942e+02 6.359565666e+01 1.428137547e+02 1.60 2.603889073e+02 1.586791225e+02 2.330440529e+02 2.598285508e+02 2.593661271e+02 2.912025422e+01 1.492567757e+02 2.334024135e+02 5.656922453e+01 1.282298711e+02 1.62 2.423966003e+02 1.472826881e+02 2.212262620e+02 2.419416478e+02 2.415396590e+02 2.646299542e+01 1.353172277e+02 2.181941598e+02 4.937090993e+01 1.150368861e+02 1.64 2.263833905e+02 1.367960876e+02 2.107011863e+02 2.260576780e+02 2.257254994e+02 2.412830571e+01 1.225602772e+02 2.047057371e+02 4.307342709e+01 1.031637663e+02 1.66 2.121412295e+02 1.271966836e+02 2.012022702e+02 2.119255718e+02 2.116537049e+02 2.204694454e+01 1.108786279e+02 1.927299369e+02 3.756627427e+01 9.254182206e+01 1.68 1.994787378e+02 1.183514884e+02 1.925193097e+02 1.993331676e+02 1.991033747e+02 2.016866427e+01 1.001891162e+02 1.820674362e+02 3.275456724e+01 8.308842277e+01 1.70 1.882064528e+02 1.101461015e+02 1.838880390e+02 1.881043540e+02 1.879108519e+02 1.846833132e+01 9.042821422e+01 1.725332630e+02 2.855367957e+01 7.469163756e+01 1.72 1.781512963e+02 1.024999354e+02 1.715023981e+02 1.780818306e+02 1.779311531e+02 1.693312617e+01 8.154318753e+01 1.639489085e+02 2.488916639e+01 6.724904216e+01 1.74 1.691337080e+02 9.536815580e+01 1.601129272e+02 1.690949071e+02 1.689978221e+02 1.555563259e+01 7.348497179e+01 1.561409464e+02 2.169548267e+01 6.066009647e+01 1.76 1.609824690e+02 8.742857371e+01 1.496341964e+02 1.609772662e+02 1.609441230e+02 1.433032169e+01 6.620808771e+01 1.489505189e+02 1.891278708e+01 5.483084387e+01 1.78 1.535396535e+02 7.771095570e+01 1.399790336e+02 1.535751967e+02 1.536144091e+02 1.324799756e+01 5.967069481e+01 1.422445057e+02 1.648515207e+01 4.967525032e+01 1.80 1.466578333e+02 6.880334858e+01 1.310590359e+02 1.467485181e+02 1.468668077e+02 1.229705881e+01 5.382395630e+01 1.359361211e+02 1.436520218e+01 4.511588779e+01 1.82 1.402193003e+02 6.065932701e+01 1.227925928e+02 1.403819169e+02 1.405823317e+02 1.146610380e+01 4.861485597e+01 1.299768680e+02 1.251478159e+01 4.109329044e+01 1.84 1.341495591e+02 5.323356923e+01 1.150946170e+02 1.343929413e+02 1.346723287e+02 1.073392565e+01 4.398973126e+01 1.243402561e+02 1.089982995e+01 3.755258990e+01 1.86 1.283958060e+02 4.647906940e+01 1.078808004e+02 1.287203594e+02 1.290713447e+02 1.007460902e+01 3.939452353e+01 1.190202005e+02 9.489305274e+00 3.443262621e+01 1.88 1.229503045e+02 4.035175633e+01 1.010857081e+02 1.233464119e+02 1.237562719e+02 9.463705603e+00 3.501153382e+01 1.140104198e+02 8.253649911e+00 3.168317934e+01 1.90 1.178087590e+02 3.480838982e+01 9.465310555e+01 1.182586790e+02 1.187108451e+02 8.877075653e+00 3.113973231e+01 1.093030457e+02 7.167030891e+00 2.925988217e+01 1.92 1.129666684e+02 2.980680296e+01 8.854168700e+01 1.134470283e+02 1.139219650e+02 8.293761116e+00 2.772344895e+01 1.004266420e+02 6.206476327e+00 2.712226346e+01 1.94 1.084171744e+02 2.530577249e+01 8.273016223e+01 1.089019363e+02 1.093781431e+02 7.704454076e+00 2.471620840e+01 9.183239364e+01 5.353345587e+00 2.523367024e+01 1.96 1.041480505e+02 2.126578211e+01 7.720894257e+01 1.046118509e+02 1.050674755e+02 7.106875348e+00 2.207618570e+01 8.388852919e+01 4.591673392e+00 2.356184634e+01 1.98 9.330570072e+01 1.719702628e+01 6.799598458e+01 9.371275821e+01 9.411393772e+01 5.672652021e+00 1.853450089e+01 7.450036179e+01 3.291622954e+00 2.020191765e+01 2.00 8.330292626e+01 1.358201614e+01 5.950827629e+01 8.363783318e+01 8.396990847e+01 4.322898168e+00 1.541449853e+01 6.590832488e+01 2.120979482e+00 1.718395210e+01 2.02 7.413407086e+01 1.038556354e+01 5.175138330e+01 7.438551519e+01 7.463691982e+01 3.068227572e+00 1.267608495e+01 5.806622398e+01 1.069078265e+00 1.448969331e+01 2.04 6.574735524e+01 7.571056827e+00 4.470029257e+01 6.590975025e+01 6.607375039e+01 1.913247691e+00 1.027405203e+01 5.091771327e+01 1.227862941e-01 1.209086212e+01 2.06 5.808829945e+01 5.102515392e+00 3.832219930e+01 5.816247517e+01 5.823861425e+01 8.598162307e-01 8.164504979e+00 4.441065983e+01 -7.301724884e-01 9.960216828e+00 2.08 5.110152246e+01 2.945854713e+00 3.257611631e+01 5.109442586e+01 5.108892562e+01 -9.465884182e-02 6.307006709e+00 3.849502844e+01 -1.501263484e+00 8.072459068e+00 2.10 4.473529877e+01 1.071389739e+00 2.742262754e+01 4.465891000e+01 4.458353238e+01 -9.531136067e-01 4.665308959e+00 3.312468058e+01 -2.199273297e+00 6.404468179e+00 2.12 3.893846776e+01 -5.469301241e-01 2.282360889e+01 3.880900822e+01 3.868004187e+01 -1.718590585e+00 3.207532460e+00 2.825549430e+01 -2.829299797e+00 4.928510632e+00 2.14 3.366070854e+01 -1.933850848e+00 1.873877556e+01 3.349726113e+01 3.333397905e+01 -2.394797870e+00 1.905316631e+00 2.384647041e+01 -3.396245975e+00 3.614267071e+00 2.16 2.885856781e+01 -3.112683448e+00 1.512023930e+01 2.867883533e+01 2.849913295e+01 -2.987426989e+00 7.369104605e-01 1.986316278e+01 -3.903782102e+00 2.435033702e+00 2.18 2.449398159e+01 -4.105283146e+00 1.192178938e+01 2.431277692e+01 2.413157270e+01 -3.502254093e+00 -3.156010838e-01 1.627465621e+01 -4.355091757e+00 1.367954726e+00 2.20 2.053302063e+01 -4.933385310e+00 9.100933473e+00 2.036166044e+01 2.019030024e+01 -3.944873543e+00 -1.264586099e+00 1.305200170e+01 -4.753044122e+00 3.940853947e-01 2.22 1.694545276e+01 -5.618680010e+00 6.620118982e+00 1.679187192e+01 1.663829107e+01 -4.320708292e+00 -2.118131938e+00 1.016818283e+01 -5.100201065e+00 -5.009826918e-01 2.24 1.370566582e+01 -6.180151521e+00 4.445288911e+00 1.357474139e+01 1.344381696e+01 -4.635235719e+00 -2.882180279e+00 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