# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2008--Chenoweth-K-van-Duin-A-C-T-Goddard-W-A--C-H-O # implementation = 2008--Chenoweth-K--C-H-O--LAMMPS--ipr1 # composition = HO3 # 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 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 nan nan nan 1.14 nan nan nan 1.16 nan nan nan 1.18 nan nan nan 1.20 nan nan nan 1.22 nan nan nan 1.24 nan nan nan 1.26 nan nan nan 1.28 nan nan nan 1.30 nan nan nan 1.32 nan nan nan 1.34 nan nan nan 1.36 nan nan nan 1.38 nan nan nan 1.40 nan nan nan 1.42 nan nan nan 1.44 nan nan nan 1.46 nan nan nan 1.48 nan nan nan 1.50 nan nan nan 1.52 nan nan nan 1.54 5.735580162e+01 nan nan 1.56 5.181203432e+01 nan nan 1.58 4.695740871e+01 nan nan 1.60 4.268527806e+01 nan nan 1.62 3.897353813e+01 nan nan 1.64 3.283799432e+01 nan nan 1.66 3.038467620e+01 nan nan 1.68 3.101257295e+01 3.108313483e+01 nan 1.70 3.428556616e+01 2.456802195e+01 nan 1.72 3.039871706e+01 1.967370746e+01 5.773231080e+01 1.74 2.729910065e+01 1.956757156e+01 5.285530793e+01 1.76 2.473493464e+01 1.518665576e+01 4.819329293e+01 1.78 2.252338685e+01 1.128667838e+01 4.377480677e+01 1.80 2.124778114e+01 7.873343789e+00 3.964782815e+01 1.82 1.912505172e+01 5.531761194e+00 2.952629393e+01 1.84 1.720520863e+01 4.508351808e+00 2.489760742e+01 1.86 1.545166958e+01 9.620402905e+00 2.039355810e+01 1.88 1.385222854e+01 8.430991306e+00 1.674644520e+01 1.90 1.244124121e+01 7.984295182e+00 2.105461219e+01 1.92 1.111990790e+01 9.555755409e+00 1.890857170e+01 1.94 9.871066141e+00 9.386497406e+00 1.732455423e+01 1.96 8.748724859e+00 9.377331759e+00 1.612599336e+01 1.98 7.745353663e+00 1.326907350e+01 2.538860532e+01 2.00 6.850915517e+00 1.211099057e+01 2.148419390e+01 2.02 6.050524140e+00 1.123962188e+01 1.849637510e+01 2.04 5.288996369e+00 1.051323109e+01 1.624935972e+01 2.06 4.580344532e+00 9.888701684e+00 1.457549919e+01 2.08 3.943435294e+00 9.341966460e+00 1.332302997e+01 2.10 3.363721244e+00 8.838597635e+00 1.236317713e+01 2.12 2.829317433e+00 8.353024705e+00 1.159267451e+01 2.14 2.331006113e+00 7.867907843e+00 1.093341249e+01 2.16 1.862017449e+00 7.373059906e+00 1.033002459e+01 2.18 1.417672136e+00 6.864073064e+00 9.746109415e+00 2.20 9.949496393e-01 6.340873594e+00 9.161005819e+00 2.22 5.920770938e-01 5.806314496e+00 8.564545334e+00 2.24 2.081523031e-01 5.264966027e+00 7.954847705e+00 2.26 -1.571715351e-01 4.722118789e+00 7.334927838e+00 2.28 -5.041335273e-01 4.155096183e+00 6.668418739e+00 2.30 -8.322171223e-01 3.588060816e+00 5.992973075e+00 2.32 -1.141911234e+00 3.041955568e+00 5.336765919e+00 2.34 -1.433123494e+00 2.518702979e+00 4.703464358e+00 2.36 -1.715748411e+00 1.993188527e+00 4.055841897e+00 2.38 -1.980350274e+00 1.491558562e+00 3.433357254e+00 2.40 -2.223962284e+00 1.023372541e+00 2.851114126e+00 2.42 -2.447949922e+00 5.866163611e-01 2.306865555e+00 2.44 -2.653625561e+00 1.793514835e-01 1.798450650e+00 2.46 -2.842222125e+00 -2.002652630e-01 1.323802341e+00 2.48 -3.014895026e+00 -5.539557751e-01 8.809670774e-01 2.50 -3.172728404e+00 -8.833230815e-01 4.681022064e-01 2.52 -3.316740470e+00 -1.189860190e+00 8.346739926e-02 2.54 -3.447893679e+00 -1.474966532e+00 -2.745957510e-01 2.56 -3.567104956e+00 -1.739963446e+00 -6.076829689e-01 2.58 -3.675255329e+00 -1.986100589e+00 -9.173331445e-01 2.60 -3.773185501e+00 -2.214561002e+00 -1.205031489e+00 2.62 -3.861684128e+00 -2.426465664e+00 -1.472200088e+00 2.64 -3.941489516e+00 -2.622875779e+00 -1.720185689e+00 2.66 -4.013292726e+00 -2.804789662e+00 -1.950262114e+00 2.68 -4.077740515e+00 -2.973137121e+00 -2.163634456e+00 2.70 -4.135438121e+00 -3.128775177e+00 -2.361443076e+00 2.72 -4.186951917e+00 -3.272490861e+00 -2.544767424e+00 2.74 -4.232812206e+00 -3.405004626e+00 -2.714629708e+00 2.76 -4.273519483e+00 -3.526975417e+00 -2.871998438e+00 2.78 -4.309545879e+00 -3.639020395e+00 -3.017791840e+00 2.80 -4.341326035e+00 -3.741731701e+00 -3.152877417e+00 2.82 -4.369257824e+00 -3.835679471e+00 -3.278058054e+00 2.84 -4.393705144e+00 -3.921413671e+00 -3.394067535e+00 2.86 -4.414999959e+00 -3.999465814e+00 -3.501574242e+00 2.88 -4.433444143e+00 -4.070350594e+00 -3.601184745e+00 2.90 -4.449311231e+00 -4.134567371e+00 -3.693447174e+00 2.92 -4.462849821e+00 -4.192599776e+00 -3.778860507e+00 2.94 -4.474288855e+00 -4.244913281e+00 -3.857890410e+00 2.96 -4.483839671e+00 -4.291951487e+00 -3.930974039e+00 2.98 -4.491697736e+00 -4.334127310e+00 -3.998521652e+00 3.00 -4.498045007e+00 -4.371822102e+00 -4.060918099e+00 3.02 -4.503045971e+00 -4.405387345e+00 -4.118524211e+00 3.04 -4.506843407e+00 -4.435146253e+00 -4.171677501e+00 3.06 -4.509565083e+00 -4.461395264e+00 -4.220689976e+00 3.08 -4.511328282e+00 -4.484405660e+00 -4.265847256e+00 3.10 -4.512240521e+00 -4.504428382e+00 -4.307409476e+00 3.12 -4.512400065e+00 -4.521699458e+00 -4.345612138e+00 3.14 -4.511896385e+00 -4.536441439e+00 -4.380666853e+00 3.16 -4.510810593e+00 -4.548864257e+00 -4.412761968e+00 3.18 -4.509215824e+00 -4.559166001e+00 -4.442063468e+00 3.20 -4.507177590e+00 -4.567533646e+00 -4.468721127e+00 3.22 -4.504754097e+00 -4.574143711e+00 -4.492876333e+00 3.24 -4.501996532e+00 -4.579162869e+00 -4.514663627e+00 3.26 -4.498949358e+00 -4.582748506e+00 -4.534211353e+00 3.28 -4.495651491e+00 -4.585049232e+00 -4.551642305e+00 3.30 -4.492138052e+00 -4.586205352e+00 -4.567074389e+00 3.32 -4.488440242e+00 -4.586349300e+00 -4.580621273e+00 3.34 -4.484584013e+00 -4.585606033e+00 -4.592393028e+00 3.36 -4.480589963e+00 -4.584092714e+00 -4.602496054e+00 3.38 -4.476474084e+00 -4.581915943e+00 -4.611030432e+00 3.40 -4.472248196e+00 -4.579170670e+00 -4.618088869e+00 3.42 -4.467920112e+00 -4.575940550e+00 -4.623757110e+00 3.44 -4.463493771e+00 -4.572298294e+00 -4.628114368e+00 3.46 -4.458969372e+00 -4.568305982e+00 -4.631233742e+00 3.48 -4.454343501e+00 -4.564015329e+00 -4.633182612e+00 3.50 -4.449609251e+00 -4.559467899e+00 -4.634023023e+00 3.52 -4.444756340e+00 -4.554695287e+00 -4.633812044e+00 3.54 -4.439771233e+00 -4.549719245e+00 -4.632602123e+00 3.56 -4.434637612e+00 -4.544552527e+00 -4.630441615e+00 3.58 -4.429338649e+00 -4.539203370e+00 -4.627376279e+00 3.60 -4.423858537e+00 -4.533678365e+00 -4.623450337e+00 3.62 -4.418182807e+00 -4.527982795e+00 -4.618706838e+00 3.64 -4.412298597e+00 -4.522120850e+00 -4.613187970e+00 3.66 -4.406194910e+00 -4.516095854e+00 -4.606935361e+00 3.68 -4.399863058e+00 -4.509910493e+00 -4.599990354e+00 3.70 -4.393297577e+00 -4.503567046e+00 -4.592394264e+00 3.72 -4.386496757e+00 -4.497067612e+00 -4.584188618e+00 3.74 -4.379462341e+00 -4.490414340e+00 -4.575415377e+00 3.76 -4.372197052e+00 -4.483609649e+00 -4.566117130e+00 3.78 -4.364703332e+00 -4.476656444e+00 -4.556337281e+00 3.80 -4.356983396e+00 -4.469558331e+00 -4.546120029e+00 3.82 -4.349039312e+00 -4.462319810e+00 -4.535508614e+00 3.84 -4.340873085e+00 -4.454946470e+00 -4.524543606e+00 3.86 -4.332486730e+00 -4.447445166e+00 -4.513262843e+00 3.88 -4.323882342e+00 -4.439824184e+00 -4.501701524e+00 3.90 -4.315062159e+00 -4.432093172e+00 -4.489892298e+00 3.92 -4.306028623e+00 -4.424262294e+00 -4.477865353e+00 3.94 -4.296784431e+00 -4.416341877e+00 -4.465648489e+00 3.96 -4.287332584e+00 -4.408342471e+00 -4.453267203e+00 3.98 -4.277676432e+00 -4.400274932e+00 -4.440744762e+00 4.00 -4.267819709e+00 -4.392150296e+00 -4.428102273e+00 4.02 -4.257766567e+00 -4.383978927e+00 -4.415358751e+00 4.04 -4.247521609e+00 -4.375770105e+00 -4.402531185e+00 4.06 -4.237089906e+00 -4.367532049e+00 -4.389634603e+00 4.08 -4.226477021e+00 -4.359271957e+00 -4.376682126e+00 4.10 -4.215689024e+00 -4.350996037e+00 -4.363685066e+00 4.12 -4.204732502e+00 -4.342709541e+00 -4.350653505e+00 4.14 -4.193614567e+00 -4.334416791e+00 -4.337597049e+00 4.16 -4.182342857e+00 -4.326121205e+00 -4.324524961e+00 4.18 -4.170925542e+00 -4.317825325e+00 -4.311446208e+00 4.20 -4.159371312e+00 -4.309530836e+00 -4.298369500e+00 4.22 -4.147689380e+00 -4.301238589e+00 -4.285303331e+00 4.24 -4.135889464e+00 -4.292948619e+00 -4.272256011e+00 4.26 -4.123981784e+00 -4.284660162e+00 -4.259235700e+00 4.28 -4.111977047e+00 -4.276371675e+00 -4.246250437e+00 4.30 -4.099886524e+00 -4.268080849e+00 -4.233308169e+00 4.32 -4.087722168e+00 -4.259784626e+00 -4.220416776e+00 4.34 -4.075496621e+00 -4.251479211e+00 -4.207584094e+00 4.36 -4.063223183e+00 -4.243160246e+00 -4.194817937e+00 4.38 -4.050915772e+00 -4.234823286e+00 -4.182126119e+00 4.40 -4.038588441e+00 -4.226463984e+00 -4.169516467e+00 4.42 -4.026254628e+00 -4.218078109e+00 -4.156996845e+00 4.44 -4.013927029e+00 -4.209661573e+00 -4.144575166e+00 4.46 -4.001617599e+00 -4.201210442e+00 -4.132259407e+00 4.48 -3.989337551e+00 -4.192720964e+00 -4.120057625e+00 4.50 -3.977097391e+00 -4.184189577e+00 -4.107977844e+00 4.52 -3.964907035e+00 -4.175612930e+00 -4.096027591e+00 4.54 -3.952775863e+00 -4.166987898e+00 -4.084213716e+00 4.56 -3.940712717e+00 -4.158311594e+00 -4.072542399e+00 4.58 -3.928725917e+00 -4.149581382e+00 -4.061019172e+00 4.60 -3.916823260e+00 -4.140794893e+00 -4.049648936e+00 4.62 -3.905012030e+00 -4.131950030e+00 -4.038435973e+00 4.64 -3.893299005e+00 -4.123044983e+00 -4.027383963e+00 4.66 -3.881690468e+00 -4.114078236e+00 -4.016496003e+00 4.68 -3.870192213e+00 -4.105048576e+00 -4.005774615e+00 4.70 -3.858809558e+00 -4.095955098e+00 -3.995221764e+00 4.72 -3.847547353e+00 -4.086797217e+00 -3.984838865e+00 4.74 -3.836409989e+00 -4.077574666e+00 -3.974626802e+00 4.76 -3.825401410e+00 -4.068287507e+00 -3.964585931e+00 4.78 -3.814525123e+00 -4.058936133e+00 -3.954716096e+00 4.80 -3.803784209e+00 -4.049521269e+00 -3.945016635e+00 4.82 -3.793181330e+00 -4.040043976e+00 -3.935486391e+00 4.84 -3.782718742e+00 -4.030505654e+00 -3.926123717e+00 4.86 -3.772398306e+00 -4.020908039e+00 -3.916926481e+00 4.88 -3.762221492e+00 -4.011253205e+00 -3.907892079e+00 4.90 -3.752189396e+00 -4.001543565e+00 -3.899017432e+00 4.92 -3.742302740e+00 -3.991781865e+00 -3.890298999e+00 4.94 -3.732561888e+00 -3.981971187e+00 -3.881732771e+00 4.96 -3.722966851e+00 -3.972114943e+00 -3.873314283e+00 4.98 -3.713517296e+00 -3.962216871e+00 -3.865038613e+00 5.00 -3.704212550e+00 -3.952281036e+00 -3.856900382e+00 5.02 -3.695051624e+00 -3.942311815e+00 -3.848893787e+00 5.04 -3.686033344e+00 -3.932313849e+00 -3.841012895e+00 5.06 -3.677156488e+00 -3.922291989e+00 -3.833251937e+00 5.08 -3.668419796e+00 -3.912251295e+00 -3.825605336e+00 5.10 -3.659821975e+00 -3.902197033e+00 -3.818067706e+00 5.12 -3.651361693e+00 -3.892134676e+00 -3.810633852e+00 5.14 -3.643037587e+00 -3.882069898e+00 -3.803298767e+00 5.16 -3.634848260e+00 -3.872008576e+00 -3.796057635e+00 5.18 -3.626792280e+00 -3.861956785e+00 -3.788905827e+00 5.20 -3.618868185e+00 -3.851920790e+00 -3.781838905e+00 5.22 -3.611074478e+00 -3.841907047e+00 -3.774852617e+00 5.24 -3.603409632e+00 -3.831922184e+00 -3.767942901e+00 5.26 -3.595872088e+00 -3.821972822e+00 -3.761105882e+00 5.28 -3.588460254e+00 -3.812065349e+00 -3.754337872e+00 5.30 -3.581172507e+00 -3.802205890e+00 -3.747635372e+00 5.32 -3.574007192e+00 -3.792400310e+00 -3.740995068e+00 5.34 -3.566962623e+00 -3.782654210e+00 -3.734413835e+00 5.36 -3.560037082e+00 -3.772972933e+00 -3.727888732e+00 5.38 -3.553228860e+00 -3.763361564e+00 -3.721417008e+00 5.40 -3.546536329e+00 -3.753824929e+00 -3.714996093e+00 5.42 -3.539957950e+00 -3.744367603e+00 -3.708623606e+00 5.44 -3.533492273e+00 -3.734993909e+00 -3.702297351e+00 5.46 -3.527137935e+00 -3.725707923e+00 -3.696015313e+00 5.48 -3.520893658e+00 -3.716513477e+00 -3.689775665e+00 5.50 -3.514758251e+00 -3.707414164e+00 -3.683576762e+00 5.52 -3.508730604e+00 -3.698413340e+00 -3.677417139e+00 5.54 -3.502809690e+00 -3.689514131e+00 -3.671295516e+00 5.56 -3.496994560e+00 -3.680719434e+00 -3.665210794e+00 5.58 -3.491284303e+00 -3.672031923e+00 -3.659162051e+00 5.60 -3.485677959e+00 -3.663454057e+00 -3.653148548e+00 5.62 -3.480174492e+00 -3.654988078e+00 -3.647169721e+00 5.64 -3.474772797e+00 -3.646636020e+00 -3.641225186e+00 5.66 -3.469471695e+00 -3.638399712e+00 -3.635314732e+00 5.68 -3.464269937e+00 -3.630280785e+00 -3.629438326e+00 5.70 -3.459166199e+00 -3.622280671e+00 -3.623596106e+00 5.72 -3.454159086e+00 -3.614400615e+00 -3.617788384e+00 5.74 -3.449247127e+00 -3.606641670e+00 -3.612015643e+00 5.76 -3.444428781e+00 -3.599004712e+00 -3.606278536e+00 5.78 -3.439702429e+00 -3.591490432e+00 -3.600577883e+00 5.80 -3.435066392e+00 -3.584099351e+00 -3.594914648e+00 5.82 -3.430519001e+00 -3.576831816e+00 -3.589289827e+00 5.84 -3.426058628e+00 -3.569688007e+00 -3.583704389e+00 5.86 -3.421683684e+00 -3.562667939e+00 -3.578159276e+00 5.88 -3.417392622e+00 -3.555771465e+00 -3.572655405e+00 5.90 -3.413183934e+00 -3.548998282e+00 -3.567193665e+00 5.92 -3.409056146e+00 -3.542347926e+00 -3.561774917e+00 5.94 -3.405007824e+00 -3.535819784e+00 -3.556399996e+00 5.96 -3.401037566e+00 -3.529413090e+00 -3.551069709e+00 5.98 -3.397144007e+00 -3.523126928e+00 -3.545784835e+00 6.00 -3.393325811e+00 -3.516960235e+00 -3.540546127e+00