# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Ko-W-S-Lee-B-J--V-Pd-Y # implementation = 2013--Ko-W-S--V-Pd-Y--LAMMPS--ipr1 # composition = PdY3 # 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 3.315769802e+01 nan nan 1.06 3.945452665e+01 nan nan 1.08 4.476065066e+01 nan nan 1.10 4.917571866e+01 nan nan 1.12 5.279088544e+01 1.781703964e+01 nan 1.14 5.568947500e+01 2.529711172e+01 nan 1.16 5.794759306e+01 3.176571559e+01 8.146679920e+01 1.18 5.963469395e+01 3.731687900e+01 8.436756937e+01 1.20 6.081410790e+01 4.203708391e+01 8.659201106e+01 1.22 6.154352639e+01 4.600582612e+01 8.820928063e+01 1.24 6.187545340e+01 4.929613404e+01 8.928296343e+01 1.26 6.185762249e+01 5.197505229e+01 8.987145881e+01 1.28 6.153338151e+01 5.410408980e+01 9.002834157e+01 1.30 6.094205027e+01 5.573963728e+01 8.980270116e+01 1.32 6.011924941e+01 5.693335394e+01 8.923946008e+01 1.34 5.909720518e+01 5.773252762e+01 8.837967268e+01 1.36 5.790503127e+01 5.818040818e+01 8.726080549e+01 1.38 5.656898792e+01 5.831651787e+01 8.591700010e+01 1.40 5.511272254e+01 5.817693851e+01 8.437931969e+01 1.42 5.355749071e+01 5.779457866e+01 8.267597993e+01 1.44 5.192236032e+01 5.719942081e+01 8.083256535e+01 1.46 5.022440025e+01 5.641875105e+01 7.887223167e+01 1.48 4.847885341e+01 5.547737161e+01 7.681589514e+01 1.50 4.669929702e+01 5.439779817e+01 7.468240936e+01 1.52 4.489778971e+01 5.320044229e+01 7.248873039e+01 1.54 4.308500689e+01 5.190378077e+01 7.025007071e+01 1.56 4.127036574e+01 5.052451202e+01 6.798004265e+01 1.58 3.946213957e+01 4.907770126e+01 6.569079184e+01 1.60 3.766756333e+01 4.757691441e+01 6.339312135e+01 1.62 3.589293047e+01 4.603434232e+01 6.109660683e+01 1.64 3.414368159e+01 4.446091537e+01 5.880970335e+01 1.66 3.242448620e+01 4.286640953e+01 5.653984439e+01 1.68 3.073931737e+01 4.125954425e+01 5.429353333e+01 1.70 2.909152022e+01 3.964807301e+01 5.207642808e+01 1.72 2.748387477e+01 3.803886672e+01 4.989341908e+01 1.74 2.591865324e+01 3.643799086e+01 4.774870127e+01 1.76 2.439767264e+01 3.485077649e+01 4.564584028e+01 1.78 2.292234272e+01 3.328188581e+01 4.358783337e+01 1.80 2.149370975e+01 3.173537251e+01 4.157716526e+01 1.82 2.011249654e+01 3.021473740e+01 3.961585949e+01 1.84 1.877913879e+01 2.872297955e+01 3.770552531e+01 1.86 1.749381830e+01 2.726264343e+01 3.584740076e+01 1.88 1.625649315e+01 2.583586213e+01 3.404239188e+01 1.90 1.506692502e+01 2.444439725e+01 3.229110864e+01 1.92 1.392470417e+01 2.308967534e+01 3.059389758e+01 1.94 1.282927196e+01 2.177282147e+01 2.895087168e+01 1.96 1.177994120e+01 2.049468995e+01 2.736193741e+01 1.98 1.077591470e+01 1.925589257e+01 2.582681939e+01 2.00 9.816301879e+00 1.805682431e+01 2.434508276e+01 2.02 8.900133784e+00 1.689768700e+01 2.291615342e+01 2.04 8.026376608e+00 1.577851091e+01 2.153933647e+01 2.06 7.193943811e+00 1.469917441e+01 2.021383274e+01 2.08 6.401707003e+00 1.365942198e+01 1.893875387e+01 2.10 5.648505642e+00 1.265888061e+01 1.771313581e+01 2.12 4.933155720e+00 1.169707467e+01 1.653595104e+01 2.14 4.254457461e+00 1.077343956e+01 1.540611954e+01 2.16 3.611202155e+00 9.887333966e+00 1.432251867e+01 2.18 3.002178209e+00 9.038051066e+00 1.328399202e+01 2.20 2.426176450e+00 8.224828659e+00 1.228935730e+01 2.22 1.881994794e+00 7.446858315e+00 1.133741344e+01 2.24 1.368442310e+00 6.703293642e+00 1.042694689e+01 2.26 8.843427420e-01 5.993257736e+00 9.556737243e+00 2.28 4.285375466e-01 5.315849884e+00 8.725562205e+00 2.30 -1.115135245e-04 4.670151570e+00 7.932201989e+00 2.32 -4.027201726e-01 4.055231864e+00 7.175443206e+00 2.34 -7.803798232e-01 3.470152222e+00 6.454082268e+00 2.36 -1.134156005e+00 2.913970770e+00 5.766928366e+00 2.38 -1.465087178e+00 2.385746099e+00 5.112806058e+00 2.40 -1.774183754e+00 1.884540621e+00 4.490557509e+00 2.42 -2.062427369e+00 1.409423527e+00 3.899044411e+00 2.44 -2.330770348e+00 9.594733760e-01 3.337149617e+00 2.46 -2.580135368e+00 5.337803506e-01 2.803778513e+00 2.48 -2.811415272e+00 1.314482166e-01 2.297860169e+00 2.50 -3.025473031e+00 -2.484040011e-01 1.818348261e+00 2.52 -3.223141836e+00 -6.066405833e-01 1.364221823e+00 2.54 -3.405225291e+00 -9.441079133e-01 9.344858178e-01 2.56 -3.572497711e+00 -1.261633472e+00 5.281715622e-01 2.58 -3.725704502e+00 -1.560025021e+00 1.443370144e-01 2.60 -3.865562604e+00 -1.840069946e+00 -2.179330589e-01 2.62 -3.992761007e+00 -2.102534759e+00 -5.595270233e-01 2.64 -4.107961313e+00 -2.348164717e+00 -8.813064123e-01 2.66 -4.211798337e+00 -2.577683581e+00 -1.184106048e+00 2.68 -4.304880748e+00 -2.791793460e+00 -1.468734237e+00 2.70 -4.387791743e+00 -2.991174770e+00 -1.735973030e+00 2.72 -4.461089729e+00 -3.176486259e+00 -1.986578539e+00 2.74 -4.525309037e+00 -3.348365119e+00 -2.221281309e+00 2.76 -4.580960637e+00 -3.507427154e+00 -2.440786722e+00 2.78 -4.628532866e+00 -3.654267015e+00 -2.645775450e+00 2.80 -4.668492156e+00 -3.789458472e+00 -2.836903929e+00 2.82 -4.701283766e+00 -3.913554742e+00 -3.014804869e+00 2.84 -4.727332509e+00 -4.027088841e+00 -3.180087775e+00 2.86 -4.747043472e+00 -4.130573979e+00 -3.333339493e+00 2.88 -4.760802728e+00 -4.224503973e+00 -3.475124768e+00 2.90 -4.768978044e+00 -4.309353683e+00 -3.605986812e+00 2.92 -4.771919573e+00 -4.385579469e+00 -3.726447878e+00 2.94 -4.769960529e+00 -4.453619662e+00 -3.837009841e+00 2.96 -4.763417956e+00 -4.513895035e+00 -3.938154783e+00 2.98 -4.752600064e+00 -4.566809301e+00 -4.030345571e+00 3.00 -4.737801187e+00 -4.612749596e+00 -4.114026443e+00 3.02 -4.719255933e+00 -4.652086980e+00 -4.189623583e+00 3.04 -4.697244921e+00 -4.685176926e+00 -4.257545692e+00 3.06 -4.672013185e+00 -4.712359823e+00 -4.318184561e+00 3.08 -4.643793143e+00 -4.733961456e+00 -4.371915625e+00 3.10 -4.612805152e+00 -4.750293503e+00 -4.419098513e+00 3.12 -4.579258032e+00 -4.761654008e+00 -4.460077597e+00 3.14 -4.543349584e+00 -4.768327863e+00 -4.495182515e+00 3.16 -4.505267413e+00 -4.770587269e+00 -4.524728699e+00 3.18 -4.465283964e+00 -4.768692196e+00 -4.549017881e+00 3.20 -4.423956748e+00 -4.762890835e+00 -4.568338596e+00 3.22 -4.380530116e+00 -4.753420035e+00 -4.582966663e+00 3.24 -4.335423357e+00 -4.740505734e+00 -4.593165666e+00 3.26 -4.288937141e+00 -4.724363378e+00 -4.599187410e+00 3.28 -4.241205907e+00 -4.705198328e+00 -4.601272378e+00 3.30 -4.192521010e+00 -4.683206262e+00 -4.599650162e+00 3.32 -4.143643982e+00 -4.658573555e+00 -4.594539891e+00 3.34 -4.093222788e+00 -4.631477658e+00 -4.586150641e+00 3.36 -4.041688815e+00 -4.602087463e+00 -4.574681839e+00 3.38 -3.989470555e+00 -4.570563651e+00 -4.560323644e+00 3.40 -3.936661528e+00 -4.537059038e+00 -4.543257326e+00 3.42 -3.883349672e+00 -4.501718900e+00 -4.523655628e+00 3.44 -3.829617303e+00 -4.464681299e+00 -4.501683114e+00 3.46 -3.775541522e+00 -4.426077383e+00 -4.477496511e+00 3.48 -3.721197185e+00 -4.386031690e+00 -4.451245034e+00 3.50 -3.666651618e+00 -4.344662432e+00 -4.423070702e+00 3.52 -3.611968744e+00 -4.302081770e+00 -4.393108643e+00 3.54 -3.557208521e+00 -4.258396083e+00 -4.361487387e+00 3.56 -3.502427048e+00 -4.213706223e+00 -4.328329147e+00 3.58 -3.447676762e+00 -4.168107763e+00 -4.293750094e+00 3.60 -3.393006634e+00 -4.121691229e+00 -4.257860620e+00 3.62 -3.338462351e+00 -4.074543549e+00 -4.220765583e+00 3.64 -3.284086488e+00 -4.027004325e+00 -4.182564560e+00 3.66 -3.229918678e+00 -3.980384810e+00 -4.143352071e+00 3.68 -3.175995767e+00 -3.932989853e+00 -4.103217809e+00 3.70 -3.122351966e+00 -3.883663468e+00 -4.062246852e+00 3.72 -3.069018993e+00 -3.833967999e+00 -4.020519872e+00 3.74 -3.016026207e+00 -3.783964569e+00 -3.978113330e+00 3.76 -2.963400743e+00 -3.733710846e+00 -3.935099672e+00 3.78 -2.911167630e+00 -3.683261203e+00 -3.891547503e+00 3.80 -2.859349907e+00 -3.632666881e+00 -3.847521773e+00 3.82 -2.807968738e+00 -3.581976130e+00 -3.803083936e+00 3.84 -2.757043514e+00 -3.531234357e+00 -3.758292113e+00 3.86 -2.706591953e+00 -3.480484263e+00 -3.713201250e+00 3.88 -2.656630199e+00 -3.429765974e+00 -3.667863261e+00 3.90 -2.607172904e+00 -3.379117162e+00 -3.622327171e+00 3.92 -2.558233321e+00 -3.328573172e+00 -3.576639255e+00 3.94 -2.509823381e+00 -3.278167128e+00 -3.530843158e+00 3.96 -2.461953772e+00 -3.227930050e+00 -3.484980031e+00 3.98 -2.414634007e+00 -3.177890953e+00 -3.439088640e+00 4.00 -2.367872502e+00 -3.128076950e+00 -3.393205485e+00 4.02 -2.321676632e+00 -3.078513343e+00 -3.347364904e+00 4.04 -2.276052797e+00 -3.029223720e+00 -3.301599181e+00 4.06 -2.231006482e+00 -2.980230034e+00 -3.255938643e+00 4.08 -2.186542312e+00 -2.931552693e+00 -3.210411754e+00 4.10 -2.142664102e+00 -2.883210633e+00 -3.165045207e+00 4.12 -2.099374911e+00 -2.835221397e+00 -3.119864007e+00 4.14 -2.056677084e+00 -2.787601205e+00 -3.074891559e+00 4.16 -2.014572302e+00 -2.740365022e+00 -3.030149742e+00 4.18 -1.973061622e+00 -2.693526624e+00 -2.985668814e+00 4.20 -1.932145518e+00 -2.647098661e+00 -2.942886126e+00 4.22 -1.891823914e+00 -2.601092714e+00 -2.908685771e+00 4.24 -1.852096229e+00 -2.555519350e+00 -2.881729092e+00 4.26 -1.812961401e+00 -2.510388181e+00 -2.839661697e+00 4.28 -1.774417927e+00 -2.465707911e+00 -2.797400966e+00 4.30 -1.736463889e+00 -2.421486386e+00 -2.755473792e+00 4.32 -1.699096984e+00 -2.377730637e+00 -2.713892210e+00 4.34 -1.662314549e+00 -2.334446932e+00 -2.672667319e+00 4.36 -1.626113590e+00 -2.291640809e+00 -2.631809328e+00 4.38 -1.590490804e+00 -2.249317122e+00 -2.591327599e+00 4.40 -1.555442603e+00 -2.207480075e+00 -2.551230695e+00 4.42 -1.520965134e+00 -2.166133262e+00 -2.511526418e+00 4.44 -1.487054301e+00 -2.125279699e+00 -2.472221848e+00 4.46 -1.453705783e+00 -2.084921857e+00 -2.433323381e+00 4.48 -1.420915052e+00 -2.045061694e+00 -2.394836768e+00 4.50 -1.388677393e+00 -2.005700681e+00 -2.356767142e+00 4.52 -1.356987916e+00 -1.966839838e+00 -2.319119056e+00 4.54 -1.325841574e+00 -1.928479752e+00 -2.281896513e+00 4.56 -1.295233178e+00 -1.890620607e+00 -2.245102992e+00 4.58 -1.265157407e+00 -1.853262209e+00 -2.208741481e+00 4.60 -1.235608824e+00 -1.816404006e+00 -2.172814499e+00 4.62 -1.206581888e+00 -1.780045111e+00 -2.137324123e+00 4.64 -1.178070964e+00 -1.744184324e+00 -2.102272012e+00 4.66 -1.150070334e+00 -1.708820151e+00 -2.067659433e+00 4.68 -1.122574208e+00 -1.673950822e+00 -2.033487276e+00 4.70 -1.095576732e+00 -1.639574307e+00 -1.999756081e+00 4.72 -1.069072000e+00 -1.605688340e+00 -1.966466054e+00 4.74 -1.043054058e+00 -1.572290425e+00 -1.933617089e+00 4.76 -1.017516915e+00 -1.539377860e+00 -1.901208784e+00 4.78 -9.924545495e-01 -1.506947747e+00 -1.869240456e+00 4.80 -9.678609181e-01 -1.474997005e+00 -1.837711161e+00 4.82 -9.437301460e-01 -1.443522388e+00 -1.806619708e+00 4.84 -9.211033570e-01 -1.412520490e+00 -1.775964672e+00 4.86 -9.113804538e-01 -1.381987764e+00 -1.745744411e+00 4.88 -9.723381497e-01 -1.351920527e+00 -1.715957077e+00 4.90 -9.054442156e-01 -1.322314978e+00 -1.686600628e+00 4.92 -8.899783367e-01 -1.293167197e+00 -1.657672841e+00 4.94 -8.747460648e-01 -1.264473167e+00 -1.629171327e+00 4.96 -8.597442858e-01 -1.236228774e+00 -1.601093535e+00 4.98 -8.449699054e-01 -1.208429819e+00 -1.573436765e+00 5.00 -8.304198515e-01 -1.181072025e+00 -1.546198182e+00 5.02 -8.160910750e-01 -1.154151045e+00 -1.519374819e+00 5.04 -8.019805513e-01 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