# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Gao-H-Otero-de-la-Roza-A-Aouadi-S-M-et-al--AgTaO3 # implementation = 2013--Gao-H--AgTaO3--LAMMPS--ipr2 # composition = AgO3 # 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 2.290286781e+02 nan nan 1.08 2.113074697e+02 nan nan 1.10 1.938216034e+02 nan nan 1.12 1.768590915e+02 nan nan 1.14 1.606275208e+02 nan nan 1.16 1.452669369e+02 1.588782781e+02 nan 1.18 1.308652901e+02 1.477280164e+02 2.900126074e+02 1.20 1.174702179e+02 1.372456907e+02 2.708953182e+02 1.22 1.050981837e+02 1.268876484e+02 2.521166304e+02 1.24 9.374167967e+01 1.167610236e+02 2.338308199e+02 1.26 8.337499363e+01 1.069815512e+02 2.162053760e+02 1.28 7.395888807e+01 9.763197198e+01 1.993585854e+02 1.30 6.544442186e+01 8.876897434e+01 1.833699236e+02 1.32 5.777608484e+01 8.042859515e+01 1.682881379e+02 1.34 5.089436711e+01 7.263047118e+01 1.541376069e+02 1.36 4.473785179e+01 6.538123172e+01 1.409234146e+02 1.38 3.924489931e+01 5.867724236e+01 1.286354514e+02 1.40 3.435498039e+01 5.250685135e+01 1.172517717e+02 1.42 3.000970500e+01 4.685224739e+01 1.067413693e+02 1.44 2.615358904e+01 4.169100729e+01 9.706648814e+01 1.46 2.273459671e+01 3.699739073e+01 8.818455610e+01 1.48 1.970449302e+01 3.274342411e+01 8.004980191e+01 1.50 1.701903727e+01 2.889980529e+01 7.261460510e+01 1.52 1.463804709e+01 2.543665379e+01 6.583061450e+01 1.54 1.252535905e+01 2.232412649e+01 5.964966568e+01 1.56 1.064870814e+01 1.953291519e+01 5.402452178e+01 1.58 8.979547021e+00 1.703464067e+01 4.890945953e+01 1.60 7.492822827e+00 1.480215594e+01 4.426071947e+01 1.62 6.166726260e+00 1.280977043e+01 4.003683805e+01 1.64 4.982424533e+00 1.103340586e+01 3.619887742e+01 1.66 3.923788766e+00 9.450693715e+00 3.271056810e+01 1.68 2.977123379e+00 8.041023590e+00 2.953837797e+01 1.70 2.130902726e+00 6.785550670e+00 2.665152038e+01 1.72 1.375516427e+00 5.667170165e+00 2.402191276e+01 1.74 7.028586225e-01 4.670465524e+00 2.162409603e+01 1.76 1.056459080e-01 3.781636576e+00 1.943512413e+01 1.78 -4.228172526e-01 2.988412962e+00 1.743443153e+01 1.80 -8.886859963e-01 2.279957483e+00 1.560368568e+01 1.82 -1.297616835e+00 1.646763259e+00 1.392663033e+01 1.84 -1.654806253e+00 1.080547938e+00 1.238892446e+01 1.86 -1.965026400e+00 5.741475353e-01 1.097798074e+01 1.88 -2.232658030e+00 1.214119533e-01 9.682806472e+00 1.90 -2.461720919e+00 -2.828963263e-01 8.493849495e+00 1.92 -2.655901994e+00 -6.431997683e-01 7.402849662e+00 1.94 -2.818581320e+00 -9.632578449e-01 6.402608636e+00 1.96 -2.952856092e+00 -1.246455303e+00 5.486555378e+00 1.98 -3.061562795e+00 -1.495918981e+00 4.648568857e+00 2.00 -3.147297706e+00 -1.714538153e+00 3.882945500e+00 2.02 -3.212435811e+00 -1.904981742e+00 3.184371370e+00 2.04 -3.259148280e+00 -2.069714300e+00 2.547896229e+00 2.06 -3.289418613e+00 -2.211010851e+00 1.968909329e+00 2.08 -3.305057564e+00 -2.330970685e+00 1.443116833e+00 2.10 -3.307716909e+00 -2.431530161e+00 9.665207207e-01 2.12 -3.298902161e+00 -2.514474611e+00 5.353991171e-01 2.14 -3.279984323e+00 -2.581449387e+00 1.462879092e-01 2.16 -3.252210735e+00 -2.633970127e+00 -2.040364106e-01 2.18 -3.216715079e+00 -2.673432284e+00 -5.185727711e-01 2.20 -3.174526624e+00 -2.701119984e+00 -8.001104908e-01 2.22 -3.126578754e+00 -2.718214245e+00 -1.051243260e+00 2.24 -3.073716842e+00 -2.725800612e+00 -1.274382202e+00 2.26 -3.016705504e+00 -2.724876244e+00 -1.471768081e+00 2.28 -2.956235303e+00 -2.716356500e+00 -1.645482699e+00 2.30 -2.892928923e+00 -2.701081045e+00 -1.797459555e+00 2.32 -2.827346864e+00 -2.679819526e+00 -1.929493800e+00 2.34 -2.759992693e+00 -2.653276836e+00 -2.043251541e+00 2.36 -2.691317880e+00 -2.622098000e+00 -2.140278533e+00 2.38 -2.621726260e+00 -2.586872715e+00 -2.222008309e+00 2.40 -2.551578135e+00 -2.548139550e+00 -2.289769767e+00 2.42 -2.481194056e+00 -2.506389861e+00 -2.344794270e+00 2.44 -2.410858303e+00 -2.462071404e+00 -2.388222278e+00 2.46 -2.340822092e+00 -2.415591702e+00 -2.421109537e+00 2.48 -2.271306516e+00 -2.367321158e+00 -2.444432877e+00 2.50 -2.202505255e+00 -2.317595942e+00 -2.459095619e+00 2.52 -2.134587073e+00 -2.266720677e+00 -2.465932627e+00 2.54 -2.067698100e+00 -2.214970912e+00 -2.465715035e+00 2.56 -2.001963936e+00 -2.162595435e+00 -2.459154653e+00 2.58 -1.937491585e+00 -2.109818395e+00 -2.446908096e+00 2.60 -1.874371219e+00 -2.056841284e+00 -2.429580621e+00 2.62 -1.812677810e+00 -2.003844763e+00 -2.407729735e+00 2.64 -1.752472614e+00 -1.950990358e+00 -2.381868541e+00 2.66 -1.693804538e+00 -1.898422030e+00 -2.352468874e+00 2.68 -1.636711391e+00 -1.846267620e+00 -2.319964233e+00 2.70 -1.581221022e+00 -1.794640201e+00 -2.284752504e+00 2.72 -1.527352373e+00 -1.743639312e+00 -2.247198511e+00 2.74 -1.475116429e+00 -1.693352113e+00 -2.207636396e+00 2.76 -1.424517095e+00 -1.643854442e+00 -2.166371836e+00 2.78 -1.375551992e+00 -1.595211801e+00 -2.123684113e+00 2.80 -1.328213180e+00 -1.547480257e+00 -2.079828044e+00 2.82 -1.282487824e+00 -1.500707283e+00 -2.035035780e+00 2.84 -1.238358797e+00 -1.454932531e+00 -1.989518484e+00 2.86 -1.195805223e+00 -1.410188540e+00 -1.943467894e+00 2.88 -1.154802980e+00 -1.366501400e+00 -1.897057782e+00 2.90 -1.115325148e+00 -1.323891352e+00 -1.850445307e+00 2.92 -1.077342422e+00 -1.282373352e+00 -1.803772283e+00 2.94 -1.040823478e+00 -1.241957579e+00 -1.757166352e+00 2.96 -1.005735310e+00 -1.202649914e+00 -1.710742083e+00 2.98 -9.720435363e-01 -1.164452373e+00 -1.664601987e+00 3.00 -9.397126643e-01 -1.127363506e+00 -1.618837469e+00 3.02 -9.087063411e-01 -1.091378766e+00 -1.573529708e+00 3.04 -8.789875717e-01 -1.056490848e+00 -1.528750476e+00 3.06 -8.505189164e-01 -1.022689996e+00 -1.484562900e+00 3.08 -8.232626666e-01 -9.899642887e-01 -1.441022169e+00 3.10 -7.971810020e-01 -9.582998988e-01 -1.398176194e+00 3.12 -7.722361307e-01 -9.276813314e-01 -1.356066213e+00 3.14 -7.483904123e-01 -8.980916416e-01 -1.314727361e+00 3.16 -7.256064677e-01 -8.695126330e-01 -1.274189193e+00 3.18 -7.038472744e-01 -8.419250393e-01 -1.234476171e+00 3.20 -6.830762517e-01 -8.153086893e-01 -1.195608113e+00 3.22 -6.632573330e-01 -7.896426578e-01 -1.157600615e+00 3.24 -6.443550294e-01 -7.649054018e-01 -1.120465432e+00 3.26 -6.263344841e-01 -7.410748850e-01 -1.084210840e+00 3.28 -6.091615189e-01 -7.181286904e-01 -1.048841964e+00 3.30 -5.928026727e-01 -6.960441218e-01 -1.014361085e+00 3.32 -5.772252340e-01 -6.747982958e-01 -9.807679188e-01 3.34 -5.623972673e-01 -6.543682246e-01 -9.480598823e-01 3.36 -5.482876341e-01 -6.347308908e-01 -9.162323287e-01 3.38 -5.348660088e-01 -6.158633138e-01 -8.852787701e-01 3.40 -5.221028907e-01 -5.977426099e-01 -8.551910819e-01 3.42 -5.099696118e-01 -5.803460452e-01 -8.259596894e-01 3.44 -4.984383414e-01 -5.636510836e-01 -7.975737409e-01 3.46 -4.874820872e-01 -5.476354279e-01 -7.700212650e-01 3.48 -4.770746942e-01 -5.322770575e-01 -7.432893165e-01 3.50 -4.671908407e-01 -5.175542602e-01 -7.173641093e-01 3.52 -4.578060324e-01 -5.034456610e-01 -6.922311379e-01 3.54 -4.488965941e-01 -4.899302457e-01 -6.678752890e-01 3.56 -4.404396612e-01 -4.769873827e-01 -6.442809430e-01 3.58 -4.324131674e-01 -4.645968403e-01 -6.214320670e-01 3.60 -4.247958336e-01 -4.527388016e-01 -5.993122988e-01 3.62 -4.175671536e-01 -4.413938770e-01 -5.779050240e-01 3.64 -4.107073810e-01 -4.305431138e-01 -5.571934452e-01 3.66 -4.041975129e-01 -4.201680042e-01 -5.371606453e-01 3.68 -3.980192751e-01 -4.102504910e-01 -5.177896445e-01 3.70 -3.921551057e-01 -4.007729717e-01 -4.990634511e-01 3.72 -3.865881384e-01 -3.917183007e-01 -4.809651084e-01 3.74 -3.813021852e-01 -3.830697907e-01 -4.634777355e-01 3.76 -3.762817198e-01 -3.748112121e-01 -4.465845645e-01 3.78 -3.715118597e-01 -3.669267918e-01 -4.302689732e-01 3.80 -3.669783487e-01 -3.594012106e-01 -4.145145145e-01 3.82 -3.626675395e-01 -3.522195998e-01 -3.993049420e-01 3.84 -3.585663761e-01 -3.453675373e-01 -3.846242328e-01 3.86 -3.546623760e-01 -3.388310423e-01 -3.704566069e-01 3.88 -3.509436130e-01 -3.325965701e-01 -3.567865442e-01 3.90 -3.473987000e-01 -3.266510060e-01 -3.435987997e-01 3.92 -3.440167716e-01 -3.209816584e-01 -3.308784151e-01 3.94 -3.407874671e-01 -3.155762522e-01 -3.186107297e-01 3.96 -3.377009140e-01 -3.104229212e-01 -3.067813890e-01 3.98 -3.347477115e-01 -3.055102006e-01 -2.953763511e-01 4.00 -3.319189142e-01 -3.008270190e-01 -2.843818921e-01 4.02 -3.292060160e-01 -2.963626904e-01 -2.737846107e-01 4.04 -3.266009346e-01 -2.921069058e-01 -2.635714297e-01 4.06 -3.240959963e-01 -2.880497250e-01 -2.537295986e-01 4.08 -3.216839206e-01 -2.841815676e-01 -2.442466935e-01 4.10 -3.193578059e-01 -2.804932050e-01 -2.351106169e-01 4.12 -3.171111148e-01 -2.769757515e-01 -2.263095963e-01 4.14 -3.149376603e-01 -2.736206555e-01 -2.178321825e-01 4.16 -3.128315917e-01 -2.704196913e-01 -2.096672465e-01 4.18 -3.107873819e-01 -2.673649501e-01 -2.018039767e-01 4.20 -3.087998140e-01 -2.644488314e-01 -1.942318749e-01 4.22 -3.068639684e-01 -2.616640349e-01 -1.869407524e-01 4.24 -3.049752111e-01 -2.590035516e-01 -1.799207249e-01 4.26 -3.031291812e-01 -2.564606557e-01 -1.731622080e-01 4.28 -3.013217797e-01 -2.540288963e-01 -1.666559118e-01 4.30 -2.995491578e-01 -2.517020889e-01 -1.603928353e-01 4.32 -2.978077066e-01 -2.494743081e-01 -1.543642611e-01 4.34 -2.960940457e-01 -2.473398788e-01 -1.485617489e-01 4.36 -2.944050135e-01 -2.452933690e-01 -1.429771300e-01 4.38 -2.927376573e-01 -2.433295819e-01 -1.376025010e-01 4.40 -2.910892233e-01 -2.414435483e-01 -1.324302178e-01 4.42 -2.894571477e-01 -2.396305194e-01 -1.274528887e-01 4.44 -2.878390475e-01 -2.378859593e-01 -1.226633690e-01 4.46 -2.862327119e-01 -2.362055381e-01 -1.180547538e-01 4.48 -2.846360940e-01 -2.345851249e-01 -1.136203726e-01 4.50 -2.830473028e-01 -2.330207810e-01 -1.093537822e-01 4.52 -2.814645951e-01 -2.315087529e-01 -1.052487608e-01 4.54 -2.798863685e-01 -2.300454666e-01 -1.012993019e-01 4.56 -2.783111538e-01 -2.286275204e-01 -9.749960798e-02 4.58 -2.767376083e-01 -2.272516790e-01 -9.384408456e-02 4.60 -2.751645090e-01 -2.259148679e-01 -9.032733403e-02 4.62 -2.735907464e-01 -2.246141667e-01 -8.694414990e-02 4.64 -2.720153180e-01 -2.233468041e-01 -8.368951092e-02 4.66 -2.704373227e-01 -2.221101518e-01 -8.055857541e-02 4.68 -2.688559551e-01 -2.209017193e-01 -7.754667560e-02 4.70 -2.672705000e-01 -2.197191486e-01 -7.464931221e-02 4.72 -2.656803270e-01 -2.185602090e-01 -7.186214900e-02 4.74 -2.640848859e-01 -2.174227923e-01 -6.918100754e-02 4.76 -2.624837016e-01 -2.163049074e-01 -6.660186205e-02 4.78 -2.608763699e-01 -2.152046763e-01 -6.412083440e-02 4.80 -2.592625526e-01 -2.141203290e-01 -6.173418917e-02 4.82 -2.576419738e-01 -2.130501992e-01 -5.943832887e-02 4.84 -2.560144156e-01 -2.119927204e-01 -5.722978932e-02 4.86 -2.543797145e-01 -2.109464208e-01 -5.510523506e-02 4.88 -2.527377578e-01 -2.099099203e-01 -5.306145495e-02 4.90 -2.510884798e-01 -2.088819260e-01 -5.109535792e-02 4.92 -2.494318589e-01 -2.078612285e-01 -4.920396871e-02 4.94 -2.477679142e-01 -2.068466981e-01 -4.738442390e-02 4.96 -2.460967026e-01 -2.058372818e-01 -4.563396791e-02 4.98 -2.444183160e-01 -2.048319992e-01 -4.394994922e-02 5.00 -2.427328827e-01 -2.038299397e-01 -4.232981665e-02 5.02 -2.410406078e-01 -2.028302589e-01 -4.077111578e-02 5.04 -2.393417608e-01 -2.018321760e-01 -3.927148542e-02 5.06 -2.376364370e-01 -2.008349702e-01 -3.782865432e-02 5.08 -2.359245586e-01 -1.998379785e-01 -3.644043782e-02 5.10 -2.342066459e-01 -1.988405924e-01 -3.510473476e-02 5.12 -2.324829725e-01 -1.978422554e-01 -3.381952437e-02 5.14 -2.307538229e-01 -1.968424605e-01 -3.258286336e-02 5.16 -2.290194969e-01 -1.958407479e-01 -3.139288299e-02 5.18 -2.272803077e-01 -1.948367021e-01 -3.024778638e-02 5.20 -2.255365804e-01 -1.938299499e-01 -2.914584580e-02 5.22 -2.237886504e-01 -1.928201585e-01 -2.808540010e-02 5.24 -2.220368620e-01 -1.918070327e-01 -2.706485219e-02 5.26 -2.202815676e-01 -1.907903134e-01 -2.608266669e-02 5.28 -2.185231256e-01 -1.897697756e-01 -2.513736754e-02 5.30 -2.167619001e-01 -1.887452262e-01 -2.422753581e-02 5.32 -2.149982591e-01 -1.877165023e-01 -2.335180752e-02 5.34 -2.132325740e-01 -1.866834699e-01 -2.250887154e-02 5.36 -2.114652185e-01 -1.856460215e-01 -2.169746759e-02 5.38 -2.096965675e-01 -1.846040751e-01 -2.091638431e-02 5.40 -2.079269966e-01 -1.835575724e-01 -2.016445736e-02 5.42 -2.061568812e-01 -1.825064776e-01 -1.944056767e-02 5.44 -2.043865955e-01 -1.814507754e-01 -1.874363964e-02 5.46 -2.026154547e-01 -1.803904704e-01 -1.807263949e-02 5.48 -1.994750428e-01 -1.793255854e-01 -1.742657369e-02 5.50 -1.836422750e-01 -1.782561603e-01 -1.680448734e-02 5.52 -1.293114787e-01 -1.771822507e-01 -1.620546272e-02 5.54 -1.930770080e-02 -1.761039271e-01 -1.562861782e-02 5.56 -4.038230162e-06 -1.750212739e-01 -1.507310500e-02 5.58 -3.760409323e-06 -1.739343878e-01 -1.453810961e-02 5.60 -3.501628505e-06 -1.728433774e-01 -1.402284872e-02 5.62 -3.260588525e-06 -1.717483623e-01 -1.352656989e-02 5.64 -3.036078405e-06 -1.706494716e-01 -1.304854999e-02 5.66 -2.826969420e-06 -1.695468439e-01 -1.258809403e-02 5.68 -2.632209539e-06 -1.684406257e-01 -1.214453409e-02 5.70 -2.450818249e-06 -1.673309712e-01 -1.171722823e-02 5.72 -2.281881715e-06 -1.662180415e-01 -1.130555952e-02 5.74 -2.124548274e-06 -1.651020036e-01 -1.090893500e-02 5.76 -1.978024227e-06 -1.639830301e-01 -1.052678480e-02 5.78 -1.841569916e-06 -1.628612984e-01 -1.015856116e-02 5.80 -1.714496063e-06 -1.617369902e-01 -9.803737666e-03 5.82 -1.596160358e-06 -1.606102908e-01 -9.461808308e-03 5.84 -1.485964275e-06 -1.594813889e-01 -9.132286742e-03 5.86 -1.383350101e-06 -1.583504757e-01 -8.814705497e-03 5.88 -1.287798169e-06 -1.572177448e-01 -8.508615230e-03 5.90 -1.198824276e-06 -1.560833914e-01 -8.213584018e-03 5.92 -1.115977274e-06 -1.549476121e-01 -7.929196673e-03 5.94 -1.038836823e-06 -1.538106048e-01 -7.655054078e-03 5.96 -9.670113017e-07 -1.526725675e-01 -7.390772559e-03 5.98 -9.001358500e-07 -1.515336990e-01 -7.135983275e-03 6.00 -8.378705522e-07 -1.503941976e-01 -6.890331634e-03