# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2015--Broqvist-P-Kullgren-J-Wolf-M-J-et-al--Ce-O # implementation = 2015--Broqvist-P--Ce-O--LAMMPS--ipr2 # 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 Ce Ce Ce O O O 0.02 1.150761735e+05 2.847190588e+04 1.165887052e+03 0.04 1.115555634e+05 2.747772798e+04 1.133831800e+03 0.06 1.073212775e+05 2.629322038e+04 1.095248541e+03 0.08 1.027526012e+05 2.502738347e+04 1.053450701e+03 0.10 9.806235349e+04 2.373999062e+04 1.010245685e+03 0.12 9.337574515e+04 2.246528218e+04 9.666819637e+02 0.14 8.876799628e+04 2.122319837e+04 9.233911633e+02 0.16 8.428452238e+04 2.002531434e+04 8.807633528e+02 0.18 7.995235578e+04 1.887814702e+04 8.390423630e+02 0.20 7.578686896e+04 1.778507692e+04 7.983801368e+02 0.22 7.179587138e+04 1.674750857e+04 7.588690415e+02 0.24 6.798218448e+04 1.576559688e+04 7.205618040e+02 0.26 6.434530499e+04 1.483871879e+04 6.834842209e+02 0.28 6.088250543e+04 1.396579218e+04 6.476434991e+02 0.30 5.758957745e+04 1.314550361e+04 6.130338700e+02 0.32 5.446134271e+04 1.237648438e+04 5.796404537e+02 0.34 5.149200900e+04 1.165746428e+04 5.474419693e+02 0.36 4.867542126e+04 1.098742914e+04 5.164126694e+02 0.38 4.600524004e+04 1.036581376e+04 4.865237397e+02 0.40 4.347506876e+04 9.792777886e+03 4.577443253e+02 0.42 4.107854478e+04 9.269651743e+03 4.300422893e+02 0.44 3.880940412e+04 8.799728054e+03 4.033847796e+02 0.46 3.666152711e+04 8.389800011e+03 3.777386547e+02 0.48 3.462897005e+04 8.053452123e+03 3.530708049e+02 0.50 3.270598643e+04 7.819003680e+03 3.293483951e+02 0.52 3.088704045e+04 7.752090680e+03 3.065390496e+02 0.54 2.916681477e+04 8.037276279e+03 2.846109907e+02 0.56 2.754021397e+04 9.396884131e+03 2.635331446e+02 0.58 2.600236478e+04 -5.904078969e+05 2.432752199e+02 0.60 2.454861392e+04 -8.574843255e+02 2.238077663e+02 0.62 2.317452424e+04 1.805263997e+03 2.051022166e+02 0.64 2.187586950e+04 2.427752341e+03 1.871309153e+02 0.66 2.064862828e+04 2.594459749e+03 1.698671330e+02 0.68 1.948897727e+04 2.595793030e+03 1.532850637e+02 0.70 1.839328413e+04 2.523994970e+03 1.373597938e+02 0.72 1.735810013e+04 2.417077818e+03 1.220672198e+02 0.74 1.638015264e+04 2.293286036e+03 1.073838666e+02 0.76 1.545633761e+04 2.162269131e+03 9.328650949e+01 0.78 1.458371217e+04 2.029462494e+03 7.975141791e+01 0.80 1.375948727e+04 1.898048113e+03 6.675287111e+01 0.82 1.298102051e+04 1.769922399e+03 5.426029146e+01 0.84 1.224580919e+04 1.646211359e+03 4.223275693e+01 0.86 1.155148351e+04 1.527561750e+03 3.060849937e+01 0.88 1.089580008e+04 1.414313784e+03 1.928455480e+01 0.90 1.027663560e+04 1.306607704e+03 8.076283622e+00 0.92 9.691980846e+03 1.204451763e+03 -3.365327524e+00 0.94 9.139934831e+03 1.107766752e+03 -1.571797473e+01 0.96 8.618699287e+03 1.016415839e+03 -3.023264576e+01 0.98 8.126573347e+03 9.302249227e+02 -4.855798453e+01 1.00 7.661948482e+03 8.489967184e+02 -7.030114497e+01 1.02 7.223303666e+03 7.725206124e+02 -8.320290389e+01 1.04 6.809200777e+03 7.005796030e+02 -9.064974471e+01 1.06 6.418280213e+03 6.329552070e+02 -9.702905382e+01 1.08 6.049256725e+03 5.694309252e+02 -1.028928334e+02 1.10 5.700915456e+03 5.097946747e+02 -1.082813764e+02 1.12 5.372108174e+03 4.538404734e+02 -1.131810197e+02 1.14 5.061749701e+03 4.013695806e+02 -1.175578035e+02 1.16 4.768814517e+03 3.521912370e+02 -1.213531199e+02 1.18 4.492333549e+03 3.061231120e+02 -1.244872880e+02 1.20 4.231391112e+03 2.629915342e+02 -1.268718649e+02 1.22 3.985122021e+03 2.226315632e+02 -1.284258519e+02 1.24 3.752708847e+03 1.848869441e+02 -1.290889116e+02 1.26 3.533379319e+03 1.496099783e+02 -1.288269498e+02 1.28 3.326403869e+03 1.166613330e+02 -1.276290140e+02 1.30 3.131093293e+03 8.590980810e+01 -1.254965575e+02 1.32 2.946796555e+03 5.723207416e+01 -1.224265070e+02 1.34 2.772898690e+03 3.051239100e+01 -1.183901266e+02 1.36 2.608818836e+03 5.642315057e+00 -1.133136751e+02 1.38 2.454008357e+03 -1.747959949e+01 -1.070787565e+02 1.40 2.307949079e+03 -3.894810176e+01 -9.957953477e+01 1.42 2.170151612e+03 -5.885154491e+01 -9.087220430e+01 1.44 2.040153770e+03 -7.727218538e+01 -8.136233209e+01 1.46 1.917519071e+03 -9.428647992e+01 -7.182217152e+01 1.48 1.801835324e+03 -1.099653812e+02 -6.309693486e+01 1.50 1.692713286e+03 -1.243746335e+02 -5.573243570e+01 1.52 1.589785398e+03 -1.375750704e+02 -4.986030110e+01 1.54 1.492704588e+03 -1.496229190e+02 -4.533172604e+01 1.56 1.401143140e+03 -1.605701135e+02 -4.188983267e+01 1.58 1.314791621e+03 -1.704646264e+02 -3.927145269e+01 1.60 1.233357873e+03 -1.793508209e+02 -3.724515177e+01 1.62 1.156566058e+03 -1.872698357e+02 -3.561922564e+01 1.64 1.084155747e+03 -1.942600070e+02 -3.424060436e+01 1.66 1.015881078e+03 -2.003573366e+02 -3.299209788e+01 1.68 9.515099381e+02 -2.055960111e+02 -3.178916729e+01 1.70 8.908232072e+02 -2.100089730e+02 -3.057581819e+01 1.72 8.336140351e+02 -2.136285412e+02 -2.931946044e+01 1.74 7.796871612e+02 -2.164870690e+02 -2.800518003e+01 1.76 7.288582703e+02 -2.186176221e+02 -2.663019896e+01 1.78 6.809533849e+02 -2.200546472e+02 -2.519922015e+01 1.80 6.358082903e+02 -2.208345976e+02 -2.372100933e+01 1.82 5.932679919e+02 -2.209964719e+02 -2.220618994e+01 1.84 5.531862018e+02 -2.205822164e+02 -2.066598758e+01 1.86 5.154248544e+02 -2.196369306e+02 -1.911159591e+01 1.88 4.798536478e+02 -2.182087984e+02 -1.755388973e+01 1.90 4.463496116e+02 -2.163486127e+02 -1.600330567e+01 1.92 4.147966974e+02 -2.141086610e+02 -1.446979283e+01 1.94 3.850853926e+02 -2.115405063e+02 -1.296278748e+01 1.96 3.571123552e+02 -2.086907777e+02 -1.149119236e+01 1.98 3.307800687e+02 -2.055934079e+02 -1.006335251e+01 2.00 3.059965163e+02 -2.022561278e+02 -8.687023829e+00 2.02 2.826748724e+02 -1.986399857e+02 -7.369333276e+00 2.04 2.607332120e+02 -1.946377667e+02 -6.116731120e+00 2.06 2.400942349e+02 -1.900773401e+02 -4.934937132e+00 2.08 2.206850067e+02 -1.848009538e+02 -3.828883804e+00 2.10 2.024367120e+02 -1.788377228e+02 -2.802660571e+00 2.12 1.852844231e+02 -1.725316814e+02 -1.859463443e+00 2.14 1.691668803e+02 -1.664170331e+02 -1.001554549e+00 2.16 1.540262843e+02 -1.609216267e+02 -2.302357786e-01 2.18 1.398081007e+02 -1.562091470e+02 4.541599814e-01 2.20 1.264608744e+02 -1.522366449e+02 1.052257365e+00 2.22 1.139360550e+02 -1.488747451e+02 1.565605298e+00 2.24 1.021878309e+02 -1.459852567e+02 1.996621700e+00 2.26 9.117297345e+01 -1.434502179e+02 2.348517092e+00 2.28 8.085068895e+01 -1.411761581e+02 2.625199417e+00 2.30 7.118247928e+01 -1.390904157e+02 2.831163680e+00 2.32 6.213200992e+01 -1.371365420e+02 2.971371221e+00 2.34 5.366498541e+01 -1.352707183e+02 3.051124401e+00 2.36 4.574903164e+01 -1.334592719e+02 3.075942924e+00 2.38 3.835358471e+01 -1.316769297e+02 3.051447760e+00 2.40 3.144978596e+01 -1.299054663e+02 2.983257412e+00 2.42 2.501038284e+01 -1.281325276e+02 2.876899270e+00 2.44 1.900963535e+01 -1.263505299e+02 2.737736346e+00 2.46 1.342322781e+01 -1.245556171e+02 2.570907640e+00 2.48 8.228185503e+00 -1.227467027e+02 2.381279226e+00 2.50 3.402796210e+00 -1.209246337e+02 2.173403458e+00 2.52 -1.073463870e+00 -1.190915075e+02 1.951484984e+00 2.54 -5.219999852e+00 -1.172501485e+02 1.719354242e+00 2.56 -9.055163855e+00 -1.154037356e+02 1.480451633e+00 2.58 -1.259631682e+01 -1.135555565e+02 1.237835010e+00 2.60 -1.585988668e+01 -1.117088577e+02 9.735682707e-01 2.62 -1.886142299e+01 -1.098667617e+02 6.894447234e-01 2.64 -2.161564831e+01 -1.080322277e+02 4.177705374e-01 2.66 -2.413650638e+01 -1.062080363e+02 1.580265994e-01 2.68 -2.643720735e+01 -1.043967892e+02 -9.028523217e-02 2.70 -2.853027010e+01 -1.026009140e+02 -3.276429588e-01 2.72 -3.042756197e+01 -1.008226732e+02 -5.545052397e-01 2.74 -3.214033581e+01 -9.906417332e+01 -7.713121592e-01 2.76 -3.367926471e+01 -9.732737418e+01 -9.784859633e-01 2.78 -3.505447441e+01 -9.561409850e+01 -1.176431768e+00 2.80 -3.627557349e+01 -9.392604035e+01 -1.365538239e+00 2.82 -3.735168163e+01 -9.226477337e+01 -1.546178246e+00 2.84 -3.829145587e+01 -9.063175819e+01 -1.718709490e+00 2.86 -3.910311508e+01 -8.902834915e+01 -1.883475106e+00 2.88 -3.979446279e+01 -8.745580024e+01 -2.040804244e+00 2.90 -4.037290838e+01 -8.591527026e+01 -2.191012625e+00 2.92 -4.084548684e+01 -8.440782714e+01 -2.334403073e+00 2.94 -4.121887720e+01 -8.293445145e+01 -2.471266036e+00 2.96 -4.149941966e+01 -8.149603907e+01 -2.601880071e+00 2.98 -4.169313158e+01 -8.009340315e+01 -2.726512325e+00 3.00 -4.180572244e+01 -7.872727530e+01 -2.845418988e+00 3.02 -4.184260778e+01 -7.739830611e+01 -2.958845730e+00 3.04 -4.180892237e+01 -7.610706511e+01 -3.067028122e+00 3.06 -4.170953249e+01 -7.485404021e+01 -3.170192042e+00 3.08 -4.154904761e+01 -7.363963676e+01 -3.268554058e+00 3.10 -4.133183139e+01 -7.246417627e+01 -3.362321807e+00 3.12 -4.106201218e+01 -7.132789506e+01 -3.451694349e+00 3.14 -4.074349298e+01 -7.023094270e+01 -3.536862511e+00 3.16 -4.037996111e+01 -6.917338067e+01 -3.618009222e+00 3.18 -3.997489745e+01 -6.815518110e+01 -3.695309822e+00 3.20 -3.953158538e+01 -6.717622581e+01 -3.768932376e+00 3.22 -3.905311955e+01 -6.623630580e+01 -3.839037959e+00 3.24 -3.854241438e+01 -6.533512116e+01 -3.905780945e+00 3.26 -3.800221244e+01 -6.447228161e+01 -3.969309268e+00 3.28 -3.743509272e+01 -6.364730762e+01 -4.029764692e+00 3.30 -3.684347868e+01 -6.285963225e+01 -4.087283051e+00 3.32 -3.622964640e+01 -6.210860369e+01 -4.141994494e+00 3.34 -3.559573247e+01 -6.139348852e+01 -4.194023712e+00 3.36 -3.494374194e+01 -6.071347573e+01 -4.243490163e+00 3.38 -3.427555610e+01 -6.006768143e+01 -4.290508277e+00 3.40 -3.359294033e+01 -5.945515418e+01 -4.335187668e+00 3.42 -3.289755170e+01 -5.887488104e+01 -4.377633323e+00 3.44 -3.219094659e+01 -5.832579403e+01 -4.417945793e+00 3.46 -3.147458814e+01 -5.780677715e+01 -4.456221373e+00 3.48 -3.074985359e+01 -5.731667374e+01 -4.492552276e+00 3.50 -3.001804143e+01 -5.685429407e+01 -4.527026797e+00 3.52 -2.928037832e+01 -5.641842313e+01 -4.559729476e+00 3.54 -2.853802587e+01 -5.600782837e+01 -4.590741247e+00 3.56 -2.779208700e+01 -5.562126749e+01 -4.620139592e+00 3.58 -2.704361219e+01 -5.525749587e+01 -4.647998674e+00 3.60 -2.629360518e+01 -5.491527379e+01 -4.674389482e+00 3.62 -2.554302847e+01 -5.459337322e+01 -4.699379953e+00 3.64 -2.479280828e+01 -5.429058407e+01 -4.723035103e+00 3.66 -2.404383914e+01 -5.400571996e+01 -4.745417145e+00 3.68 -2.329698801e+01 -5.373762331e+01 -4.766585603e+00 3.70 -2.255309780e+01 -5.348516982e+01 -4.786597425e+00 3.72 -2.181299056e+01 -5.324727241e+01 -4.805507091e+00 3.74 -2.107746994e+01 -5.302288446e+01 -4.823366709e+00 3.76 -2.034732325e+01 -5.281100251e+01 -4.840226121e+00 3.78 -1.962332291e+01 -5.261066849e+01 -4.856132988e+00 3.80 -1.890622741e+01 -5.242097138e+01 -4.871132890e+00 3.82 -1.819678170e+01 -5.224104846e+01 -4.885269405e+00 3.84 -1.749571714e+01 -5.207008617e+01 -4.898584196e+00 3.86 -1.680375090e+01 -5.190732049e+01 -4.911117089e+00 3.88 -1.612158498e+01 -5.175203704e+01 -4.922906153e+00 3.90 -1.544990482e+01 -5.160357075e+01 -4.933987767e+00 3.92 -1.478937753e+01 -5.146130519e+01 -4.944396700e+00 3.94 -1.414064984e+01 -5.132467160e+01 -4.954166168e+00 3.96 -1.350434581e+01 -5.119314757e+01 -4.963327908e+00 3.98 -1.288106429e+01 -5.106913242e+01 -4.971912236e+00 4.00 -1.227137633e+01 -5.096393901e+01 -4.979948106e+00 4.02 -1.167582247e+01 -5.085991101e+01 -4.987463171e+00 4.04 -1.109491000e+01 -5.075703931e+01 -4.994483835e+00 4.06 -1.052911032e+01 -5.065531431e+01 -5.001035308e+00 4.08 -9.978856363e+00 -5.055472602e+01 -5.007141653e+00 4.10 -9.444540136e+00 -5.045526412e+01 -5.012825841e+00 4.12 -8.926510541e+00 -5.035691796e+01 -5.018109790e+00 4.14 -8.425071370e+00 -5.025967666e+01 -5.023014417e+00 4.16 -7.940479600e+00 -5.016352913e+01 -5.027559674e+00 4.18 -7.472943995e+00 -5.006846407e+01 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