# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2018--Setyawan-W-Gao-N-Kurtz-R-J--W-Re # implementation = 2018--Setyawan-W--W-Re--LAMMPS--ipr1 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r Re Re Re W W W 0.02 1.215660991e+02 5.410505639e+03 1.395029516e+02 0.04 1.184760280e+02 5.268570778e+03 1.364923048e+02 0.06 1.154358271e+02 5.129138968e+03 1.335230926e+02 0.08 1.124450928e+02 4.992187919e+03 1.305950170e+02 0.10 1.095034215e+02 4.857695345e+03 1.277077798e+02 0.12 1.066104099e+02 4.725638958e+03 1.248610827e+02 0.14 1.037656544e+02 4.595996470e+03 1.220546275e+02 0.16 1.009687515e+02 4.468745595e+03 1.192881162e+02 0.18 9.821929759e+01 4.343864045e+03 1.165612505e+02 0.20 9.551688929e+01 4.221329532e+03 1.138737323e+02 0.22 9.286112303e+01 4.101119769e+03 1.112252633e+02 0.24 9.025159532e+01 3.983212468e+03 1.086155454e+02 0.26 8.768790265e+01 3.867585342e+03 1.060442804e+02 0.28 8.516964151e+01 3.754216103e+03 1.035111702e+02 0.30 8.269640838e+01 3.643082465e+03 1.010159166e+02 0.32 8.026779975e+01 3.534162138e+03 9.855822134e+01 0.34 7.788341213e+01 3.427432837e+03 9.613778631e+01 0.36 7.554284199e+01 3.322872273e+03 9.375431331e+01 0.38 7.324568584e+01 3.220458159e+03 9.140750417e+01 0.40 7.099154016e+01 3.120168208e+03 8.909706071e+01 0.42 6.878000143e+01 3.021980132e+03 8.682268477e+01 0.44 6.661066616e+01 2.925871643e+03 8.458407815e+01 0.46 6.448313083e+01 2.831820454e+03 8.238094269e+01 0.48 6.239699194e+01 2.739804278e+03 8.021298021e+01 0.50 6.035184597e+01 2.649800827e+03 7.807989252e+01 0.52 5.834728942e+01 2.561787814e+03 7.598138147e+01 0.54 5.638291877e+01 2.475742951e+03 7.391714886e+01 0.56 5.445833051e+01 2.391643951e+03 7.188689652e+01 0.58 5.257312115e+01 2.309468526e+03 6.989032627e+01 0.60 5.072688716e+01 2.229194389e+03 6.792713994e+01 0.62 4.891922505e+01 2.150799252e+03 6.599703936e+01 0.64 4.714973129e+01 2.074260829e+03 6.409972634e+01 0.66 4.541800238e+01 1.999556830e+03 6.223490270e+01 0.68 4.372363481e+01 1.926664969e+03 6.040227028e+01 0.70 4.206622508e+01 1.855562959e+03 5.860153089e+01 0.72 4.044536967e+01 1.786228512e+03 5.683238636e+01 0.74 3.886066507e+01 1.718639340e+03 5.509453851e+01 0.76 3.731170777e+01 1.652773156e+03 5.338768917e+01 0.78 3.579809428e+01 1.588607672e+03 5.171154015e+01 0.80 3.431942106e+01 1.526120602e+03 5.006579328e+01 0.82 3.287528462e+01 1.465289657e+03 4.845015039e+01 0.84 3.146528145e+01 1.406092551e+03 4.686431330e+01 0.86 3.008900804e+01 1.348506995e+03 4.530798383e+01 0.88 2.874606088e+01 1.292510702e+03 4.378086380e+01 0.90 2.743603645e+01 1.238081384e+03 4.228265504e+01 0.92 2.615853126e+01 1.185196755e+03 4.081305937e+01 0.94 2.491314179e+01 1.133834527e+03 3.937177862e+01 0.96 2.369946453e+01 1.083972412e+03 3.795851460e+01 0.98 2.251709597e+01 1.035588123e+03 3.657296915e+01 1.00 2.136563260e+01 9.886593718e+02 3.521484408e+01 1.02 2.024467092e+01 9.431638717e+02 3.388384121e+01 1.04 1.915380741e+01 8.990793349e+02 3.257966238e+01 1.06 1.809263857e+01 8.563834739e+02 3.130200941e+01 1.08 1.706076089e+01 8.150540014e+02 3.005058411e+01 1.10 1.605777085e+01 7.750686298e+02 2.882508831e+01 1.12 1.508326495e+01 7.364050717e+02 2.762522384e+01 1.14 1.413683967e+01 6.990410395e+02 2.645069251e+01 1.16 1.321809152e+01 6.629542459e+02 2.530119616e+01 1.18 1.232661698e+01 6.281224033e+02 2.417643660e+01 1.20 1.146201254e+01 5.945232242e+02 2.307611566e+01 1.22 1.062387468e+01 5.621344212e+02 2.199993516e+01 1.24 9.811799915e+00 5.309337069e+02 2.094759693e+01 1.26 9.025384719e+00 5.008987936e+02 1.991880278e+01 1.28 8.264225587e+00 4.720073941e+02 1.891325455e+01 1.30 7.527919009e+00 4.442372207e+02 1.793065405e+01 1.32 6.816061477e+00 4.175659860e+02 1.697070310e+01 1.34 6.128249480e+00 3.919714025e+02 1.603310354e+01 1.36 5.464079510e+00 3.674311829e+02 1.511755719e+01 1.38 4.823148058e+00 3.439230395e+02 1.422376586e+01 1.40 4.205051614e+00 3.214246849e+02 1.335143138e+01 1.42 3.609386668e+00 2.999138317e+02 1.250025558e+01 1.44 3.035749713e+00 2.793681923e+02 1.166994028e+01 1.46 2.483737238e+00 2.597654793e+02 1.086018729e+01 1.48 1.952945734e+00 2.410834052e+02 1.007069846e+01 1.50 1.442971692e+00 2.232996826e+02 9.301175587e+00 1.52 9.534116032e-01 2.063920240e+02 8.551320509e+00 1.54 4.838619576e-01 1.903381418e+02 7.820835045e+00 1.56 3.391924620e-02 1.751157486e+02 7.109421020e+00 1.58 -3.968200402e-01 1.607025570e+02 6.416780257e+00 1.60 -8.087594109e-01 1.470762795e+02 5.742614578e+00 1.62 -1.202302375e+00 1.342146286e+02 5.086625807e+00 1.64 -1.577852442e+00 1.220953168e+02 4.448515768e+00 1.66 -1.935813121e+00 1.106960566e+02 3.827986284e+00 1.68 -2.276587921e+00 9.999456062e+01 3.224739177e+00 1.70 -2.600580352e+00 8.996854132e+01 2.638476273e+00 1.72 -2.908193922e+00 8.059571125e+01 2.068899393e+00 1.74 -3.199832142e+00 7.185378293e+01 1.515710362e+00 1.76 -3.475898520e+00 6.372046888e+01 9.786110017e-01 1.78 -3.736796565e+00 5.617348164e+01 4.573031367e-01 1.80 -3.982929787e+00 4.919053372e+01 -4.851141014e-02 1.82 -4.214701695e+00 4.274933766e+01 -5.391308154e-01 1.84 -4.432515798e+00 3.682760597e+01 -1.014853256e+00 1.86 -4.636775606e+00 3.140305119e+01 -1.475976908e+00 1.88 -4.827884627e+00 2.645338583e+01 -1.922799948e+00 1.90 -5.006246372e+00 2.195632243e+01 -2.355620554e+00 1.92 -5.172264348e+00 1.788957351e+01 -2.774736901e+00 1.94 -5.326342067e+00 1.423085160e+01 -3.180447166e+00 1.96 -5.468888557e+00 1.095786545e+01 -3.573049527e+00 1.98 -5.544212391e+00 8.085755979e+00 -3.952842159e+00 2.00 -5.604885318e+00 5.556553608e+00 -4.320123240e+00 2.02 -5.652006569e+00 3.349357335e+00 -4.668991167e+00 2.04 -5.686296942e+00 1.444516877e+00 -4.989830731e+00 2.06 -5.708465365e+00 -1.804937819e-01 -5.283640240e+00 2.08 -5.719209416e+00 -1.548229361e+00 -5.551518467e+00 2.10 -5.719215823e+00 -2.681237302e+00 -5.794528547e+00 2.12 -5.709160971e+00 -3.602060422e+00 -6.013704567e+00 2.14 -5.689711400e+00 -4.333239343e+00 -6.210057469e+00 2.16 -5.661524291e+00 -4.897314745e+00 -6.384580470e+00 2.18 -5.625247952e+00 -5.316829460e+00 -6.538254137e+00 2.20 -5.581522288e+00 -5.614330445e+00 -6.672051269e+00 2.22 -5.530979265e+00 -5.812370637e+00 -6.786941683e+00 2.24 -5.474243352e+00 -5.933510732e+00 -6.883897020e+00 2.26 -5.411931960e+00 -6.000320879e+00 -6.963895661e+00 2.28 -5.344655842e+00 -6.035345226e+00 -7.027927837e+00 2.30 -5.273019489e+00 -6.054769072e+00 -7.077001020e+00 2.32 -5.197621482e+00 -6.061247314e+00 -7.112145664e+00 2.34 -5.119054817e+00 -6.055717610e+00 -7.134421368e+00 2.36 -5.037907190e+00 -6.039134848e+00 -7.144923512e+00 2.38 -4.954761235e+00 -6.012472604e+00 -7.144790410e+00 2.40 -4.870194706e+00 -5.976724561e+00 -7.135210994e+00 2.42 -4.784780600e+00 -5.932905888e+00 -7.117433032e+00 2.44 -4.699087206e+00 -5.882054541e+00 -7.092771786e+00 2.46 -4.613678080e+00 -5.825232458e+00 -7.062619011e+00 2.48 -4.529111924e+00 -5.763526593e+00 -7.028452061e+00 2.50 -4.445942380e+00 -5.698049709e+00 -6.991842761e+00 2.52 -4.364717709e+00 -5.629871766e+00 -6.954214836e+00 2.54 -4.285924175e+00 -5.559813132e+00 -6.916096595e+00 2.56 -4.209706102e+00 -5.488629239e+00 -6.877790926e+00 2.58 -4.136076764e+00 -5.417071178e+00 -6.839252701e+00 2.60 -4.065053098e+00 -5.345884387e+00 -6.797597896e+00 2.62 -3.996802088e+00 -5.275807212e+00 -6.748549530e+00 2.64 -3.931596109e+00 -5.207503350e+00 -6.688025222e+00 2.66 -3.869699569e+00 -5.141241910e+00 -6.616232607e+00 2.68 -3.811365294e+00 -5.077141345e+00 -6.537414396e+00 2.70 -3.756820740e+00 -5.015295932e+00 -6.455948534e+00 2.72 -3.706197542e+00 -4.955736886e+00 -6.374714171e+00 2.74 -3.659350687e+00 -4.898460907e+00 -6.293904605e+00 2.76 -3.615976137e+00 -4.843441877e+00 -6.213426335e+00 2.78 -3.575749030e+00 -4.790630855e+00 -6.133177532e+00 2.80 -3.538326011e+00 -4.739956398e+00 -6.053047340e+00 2.82 -3.503346132e+00 -4.691325187e+00 -5.972915082e+00 2.84 -3.470431971e+00 -4.644622989e+00 -5.892649632e+00 2.86 -3.439195825e+00 -4.599715772e+00 -5.812108581e+00 2.88 -3.409278248e+00 -4.556451133e+00 -5.731167194e+00 2.90 -3.380328757e+00 -4.514659755e+00 -5.649994987e+00 2.92 -3.351986333e+00 -4.474157018e+00 -5.568929915e+00 2.94 -3.323880743e+00 -4.434744542e+00 -5.488298307e+00 2.96 -3.295670443e+00 -4.396211754e+00 -5.408411797e+00 2.98 -3.267322903e+00 -4.358337295e+00 -5.329562385e+00 3.00 -3.238962208e+00 -4.320890263e+00 -5.251816312e+00 3.02 -3.210709630e+00 -4.283631278e+00 -5.174922393e+00 3.04 -3.182683132e+00 -4.246313297e+00 -5.098588816e+00 3.06 -3.154997954e+00 -4.208682156e+00 -5.022505598e+00 3.08 -3.127766961e+00 -4.170476816e+00 -4.946343754e+00 3.10 -3.101100727e+00 -4.131429295e+00 -4.869781420e+00 3.12 -3.075091304e+00 -4.091278047e+00 -4.792630123e+00 3.14 -3.049570334e+00 -4.049807660e+00 -4.714917786e+00 3.16 -3.024158286e+00 -4.006810419e+00 -4.636719321e+00 3.18 -2.998467483e+00 -3.962075042e+00 -4.558108693e+00 3.20 -2.972222431e+00 -3.915484898e+00 -4.479158951e+00 3.22 -2.945309122e+00 -3.867060980e+00 -4.399942116e+00 3.24 -2.917623928e+00 -3.816832231e+00 -4.320528692e+00 3.26 -2.889061535e+00 -3.764827918e+00 -4.240988055e+00 3.28 -2.859515061e+00 -3.711140519e+00 -4.161388509e+00 3.30 -2.828876249e+00 -3.655928772e+00 -4.081796128e+00 3.32 -2.797035607e+00 -3.599352855e+00 -4.002275907e+00 3.34 -2.763909270e+00 -3.541571123e+00 -3.922891077e+00 3.36 -2.729515041e+00 -3.482740113e+00 -3.843702156e+00 3.38 -2.693894445e+00 -3.423015036e+00 -3.764769068e+00 3.40 -2.657088268e+00 -3.362549196e+00 -3.686147457e+00 3.42 -2.619136675e+00 -3.301494946e+00 -3.607892830e+00 3.44 -2.580079257e+00 -3.240002721e+00 -3.530055511e+00 3.46 -2.539955228e+00 -3.178222275e+00 -3.452685663e+00 3.48 -2.498803437e+00 -3.116301449e+00 -3.375827178e+00 3.50 -2.456662501e+00 -3.054387659e+00 -3.299524330e+00 3.52 -2.413570954e+00 -2.992628372e+00 -3.223821540e+00 3.54 -2.369567281e+00 -2.931179365e+00 -3.148783450e+00 3.56 -2.324690032e+00 -2.870196689e+00 -3.074437978e+00 3.58 -2.278977992e+00 -2.809837910e+00 -3.000815157e+00 3.60 -2.232470291e+00 -2.750259637e+00 -2.927939403e+00 3.62 -2.185206443e+00 -2.691619019e+00 -2.855836705e+00 3.64 -2.137226561e+00 -2.634074913e+00 -2.784539141e+00 3.66 -2.088571542e+00 -2.577784217e+00 -2.714065560e+00 3.68 -2.039283221e+00 -2.522907660e+00 -2.644449389e+00 3.70 -1.989404458e+00 -2.469605897e+00 -2.575718719e+00 3.72 -1.938979440e+00 -2.418031271e+00 -2.507891014e+00 3.74 -1.888053987e+00 -2.367781094e+00 -2.441005572e+00 3.76 -1.836675862e+00 -2.317527911e+00 -2.375089894e+00 3.78 -1.784894876e+00 -2.266439984e+00 -2.310154237e+00 3.80 -1.732763402e+00 -2.214487578e+00 -2.246242236e+00 3.82 -1.680337004e+00 -2.161701056e+00 -2.183398552e+00 3.84 -1.627675020e+00 -2.108103068e+00 -2.121607243e+00 3.86 -1.574834870e+00 -2.053732202e+00 -2.060904918e+00 3.88 -1.521866206e+00 -1.998638081e+00 -2.001309442e+00 3.90 -1.468823728e+00 -1.942871877e+00 -1.942779618e+00 3.92 -1.415768671e+00 -1.886468862e+00 -1.885155482e+00 3.94 -1.362769968e+00 -1.829508698e+00 -1.828451165e+00 3.96 -1.309908983e+00 -1.772091448e+00 -1.772706292e+00 3.98 -1.257277466e+00 -1.714330898e+00 -1.717965329e+00 4.00 -1.204980684e+00 -1.656125111e+00 -1.663117242e+00 4.02 -1.153147405e+00 -1.597581025e+00 -1.607944959e+00 4.04 -1.101917207e+00 -1.539115837e+00 -1.553707884e+00 4.06 -1.051470566e+00 -1.481140345e+00 -1.501381125e+00 4.08 -1.001946674e+00 -1.423972978e+00 -1.451694304e+00 4.10 -9.533939032e-01 -1.367811430e+00 -1.405223255e+00 4.12 -9.057930384e-01 -1.312970093e+00 -1.363521436e+00 4.14 -8.592004489e-01 -1.259065329e+00 -1.324203219e+00 4.16 -8.135460230e-01 -1.205401336e+00 -1.284111665e+00 4.18 -7.689041469e-01 -1.151645721e+00 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