# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Alvi-S-M-A-A-Faiyad-A-Munshi-M-A-M-et-al--Ag-Au # implementation = 2022--Alvi-S-M-A-A--Ag-Au--LAMMPS--ipr1 # composition = Ag3Au # 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 2.028303211e+03 nan nan 0.92 1.853317377e+03 nan nan 0.94 1.695432255e+03 nan nan 0.96 1.552776046e+03 nan nan 0.98 1.423703312e+03 1.699284953e+03 nan 1.00 1.306764943e+03 1.564083104e+03 nan 1.02 1.200682495e+03 1.441045796e+03 1.882677130e+03 1.04 1.104326199e+03 1.328947810e+03 1.737855159e+03 1.06 1.016696056e+03 1.226700421e+03 1.605650219e+03 1.08 9.369055574e+02 1.133334680e+03 1.484831022e+03 1.10 8.641676356e+02 1.047986933e+03 1.374299101e+03 1.12 7.977824907e+02 9.698862747e+02 1.273073072e+03 1.14 7.371270481e+02 8.983436351e+02 1.180274956e+03 1.16 6.816341563e+02 8.327422684e+02 1.095118227e+03 1.18 6.296406731e+02 7.725294532e+02 1.016897394e+03 1.20 5.804830359e+02 7.172092336e+02 9.449788740e+02 1.22 5.344376671e+02 6.663360303e+02 8.787929776e+02 1.24 4.916127131e+02 6.194358157e+02 8.178268809e+02 1.26 4.519999908e+02 5.758920374e+02 7.616184318e+02 1.28 4.155119206e+02 5.354553103e+02 7.097506864e+02 1.30 3.820089670e+02 4.976539422e+02 6.618470931e+02 1.32 3.512177127e+02 4.623644425e+02 6.175672257e+02 1.34 3.214007189e+02 4.295251368e+02 5.766030053e+02 1.36 2.925290805e+02 3.990411446e+02 5.386753556e+02 1.38 2.650921269e+02 3.707962397e+02 5.035312234e+02 1.40 2.393887958e+02 3.446617421e+02 4.709409358e+02 1.42 2.155757426e+02 3.204987706e+02 4.406894083e+02 1.44 1.935018843e+02 2.976176027e+02 4.117559761e+02 1.46 1.730855616e+02 2.757069937e+02 3.837014581e+02 1.48 1.543698176e+02 2.547390491e+02 3.565203232e+02 1.50 1.373377374e+02 2.339769956e+02 3.291485678e+02 1.52 1.219314976e+02 2.137165202e+02 3.020729894e+02 1.54 1.080663696e+02 1.942833701e+02 2.758256451e+02 1.56 9.564119573e+01 1.758921626e+02 2.507707268e+02 1.58 8.454613477e+01 1.586727838e+02 2.271432723e+02 1.60 7.466829841e+01 1.426913000e+02 2.050799794e+02 1.62 6.589576587e+01 1.279664135e+02 1.846435854e+02 1.64 5.812036103e+01 1.144823671e+02 1.658420972e+02 1.66 5.123949263e+01 1.021990050e+02 1.486438830e+02 1.68 4.515728993e+01 9.105955427e+01 1.329894333e+02 1.70 3.978521658e+01 8.099660278e+01 1.188004736e+02 1.72 3.504230306e+01 7.193664058e+01 1.059869586e+02 1.74 3.085510540e+01 6.380346613e+01 9.445238378e+01 1.76 2.715747392e+01 5.652070163e+01 8.409776839e+01 1.78 2.389019401e+01 5.001360820e+01 7.482458819e+01 1.80 2.100054731e+01 4.421035774e+01 6.653688708e+01 1.82 1.844182788e+01 3.904288403e+01 5.914274746e+01 1.84 1.617283984e+01 3.444741173e+01 5.255526535e+01 1.86 1.415739508e+01 3.036474173e+01 4.669314626e+01 1.88 1.236382408e+01 2.674035288e+01 4.148101144e+01 1.90 1.076450906e+01 2.352437063e+01 3.684949013e+01 1.92 9.335444898e+00 2.067143892e+01 3.273515287e+01 1.94 8.055831286e+00 1.814052487e+01 2.908033081e+01 1.96 6.907697620e+00 1.589468033e+01 2.583285785e+01 1.98 5.875552294e+00 1.390077599e+01 2.294576003e+01 2.00 4.945995819e+00 1.212922214e+01 2.037691455e+01 2.02 4.107394596e+00 1.055368634e+01 1.808869435e+01 2.04 3.349661062e+00 9.150813803e+00 1.604760823e+01 2.06 2.664062121e+00 7.899957072e+00 1.422394711e+01 2.08 2.043047649e+00 6.782917882e+00 1.259144181e+01 2.10 1.480097585e+00 5.783700889e+00 1.112693583e+01 2.12 9.695862499e-01 4.888260932e+00 9.810077580e+00 2.14 5.066622726e-01 4.084267624e+00 8.623032307e+00 2.16 8.714259648e-02 3.360919635e+00 7.550214944e+00 2.18 -2.926015536e-01 2.708779218e+00 6.578044564e+00 2.20 -6.358214448e-01 2.119620384e+00 5.694719136e+00 2.22 -9.454842453e-01 1.586290710e+00 4.890010596e+00 2.24 -1.224300445e+00 1.102586146e+00 4.155079279e+00 2.26 -1.474746959e+00 6.631377573e-01 3.482306120e+00 2.28 -1.699088176e+00 2.633100060e-01 2.865142049e+00 2.30 -1.899395145e+00 -1.008904393e-01 2.297973065e+00 2.32 -2.077563050e+00 -4.328962763e-01 1.775999627e+00 2.34 -2.235327080e+00 -7.356521094e-01 1.295129485e+00 2.36 -2.374276858e+00 -1.011678965e+00 8.518824649e-01 2.38 -2.495877971e+00 -1.263131474e+00 4.433061529e-01 2.40 -2.601504161e+00 -1.491848370e+00 6.690152450e-02 2.42 -2.692419951e+00 -1.699400021e+00 -2.794470599e-01 2.44 -2.769792227e+00 -1.887170179e+00 -5.975932579e-01 2.46 -2.834706543e+00 -2.056447961e+00 -8.892655723e-01 2.48 -2.888173252e+00 -2.208449033e+00 -1.156098050e+00 2.50 -2.931132445e+00 -2.344319622e+00 -1.399635279e+00 2.52 -2.964458580e+00 -2.465141173e+00 -1.621336977e+00 2.54 -2.988964808e+00 -2.571938389e+00 -1.822582360e+00 2.56 -3.005407018e+00 -2.665677903e+00 -2.004674282e+00 2.58 -3.014487631e+00 -2.747269162e+00 -2.168843186e+00 2.60 -3.016859136e+00 -2.817567588e+00 -2.316250847e+00 2.62 -3.013127409e+00 -2.877377564e+00 -2.447993938e+00 2.64 -3.003854813e+00 -2.927455281e+00 -2.565107413e+00 2.66 -2.989563096e+00 -2.968511411e+00 -2.668567726e+00 2.68 -2.970736104e+00 -3.001213648e+00 -2.759295886e+00 2.70 -2.947822318e+00 -3.026189112e+00 -2.838160365e+00 2.72 -2.921237226e+00 -3.044026621e+00 -2.905979858e+00 2.74 -2.891365541e+00 -3.055278838e+00 -2.963525900e+00 2.76 -2.858563271e+00 -3.060464309e+00 -3.011525362e+00 2.78 -2.823159667e+00 -3.060069385e+00 -3.050662814e+00 2.80 -2.785459026e+00 -3.054550045e+00 -3.081582770e+00 2.82 -2.745742391e+00 -3.044333614e+00 -3.104891825e+00 2.84 -2.704269135e+00 -3.029820398e+00 -3.121160678e+00 2.86 -2.661278440e+00 -3.011385217e+00 -3.130926058e+00 2.88 -2.616990682e+00 -2.989378866e+00 -3.134692545e+00 2.90 -2.571608869e+00 -2.964129887e+00 -3.132934902e+00 2.92 -2.525322949e+00 -2.935954122e+00 -3.126112091e+00 2.94 -2.478310285e+00 -2.905154213e+00 -3.114666242e+00 2.96 -2.430733259e+00 -2.872011557e+00 -3.099010319e+00 2.98 -2.382740207e+00 -2.836787276e+00 -3.079529329e+00 3.00 -2.334466432e+00 -2.799723501e+00 -3.056582024e+00 3.02 -2.286035151e+00 -2.761044592e+00 -3.030502515e+00 3.04 -2.237558374e+00 -2.720958274e+00 -3.001601792e+00 3.06 -2.189137733e+00 -2.679656709e+00 -2.970169150e+00 3.08 -2.140865242e+00 -2.637317508e+00 -2.936473535e+00 3.10 -2.092824012e+00 -2.594104673e+00 -2.900764816e+00 3.12 -2.045088923e+00 -2.550169486e+00 -2.863274971e+00 3.14 -1.997727234e+00 -2.505651344e+00 -2.824219214e+00 3.16 -1.950799168e+00 -2.460678548e+00 -2.783797053e+00 3.18 -1.904358446e+00 -2.415369028e+00 -2.742193281e+00 3.20 -1.858452789e+00 -2.369831044e+00 -2.699578912e+00 3.22 -1.813124382e+00 -2.324163830e+00 -2.656112066e+00 3.24 -1.768410308e+00 -2.278458201e+00 -2.611938789e+00 3.26 -1.724342952e+00 -2.232797126e+00 -2.567193839e+00 3.28 -1.680950375e+00 -2.187256261e+00 -2.522001412e+00 3.30 -1.638256662e+00 -2.141904454e+00 -2.476475832e+00 3.32 -1.596282248e+00 -2.096804212e+00 -2.430722199e+00 3.34 -1.555044216e+00 -2.052012144e+00 -2.384836995e+00 3.36 -1.514556577e+00 -2.007579374e+00 -2.338908654e+00 3.38 -1.474830532e+00 -1.963551927e+00 -2.293018099e+00 3.40 -1.435874712e+00 -1.919971095e+00 -2.247239248e+00 3.42 -1.397695398e+00 -1.876873774e+00 -2.201639481e+00 3.44 -1.360296734e+00 -1.834292780e+00 -2.156280090e+00 3.46 -1.323680915e+00 -1.792257152e+00 -2.111216691e+00 3.48 -1.287848365e+00 -1.750792427e+00 -2.066499617e+00 3.50 -1.252797907e+00 -1.709920901e+00 -2.022174284e+00 3.52 -1.218526909e+00 -1.669661874e+00 -1.978281533e+00 3.54 -1.185031429e+00 -1.630031874e+00 -1.934857958e+00 3.56 -1.152306348e+00 -1.591044875e+00 -1.891936200e+00 3.58 -1.120345484e+00 -1.552712495e+00 -1.849545238e+00 3.60 -1.089141711e+00 -1.515044176e+00 -1.807710649e+00 3.62 -1.058687059e+00 -1.478047365e+00 -1.766454858e+00 3.64 -1.028972806e+00 -1.441727672e+00 -1.725797372e+00 3.66 -9.999895725e-01 -1.406089022e+00 -1.685754996e+00 3.68 -9.717273963e-01 -1.371133796e+00 -1.646342038e+00 3.70 -9.441758102e-01 -1.336862960e+00 -1.607570499e+00 3.72 -9.173239091e-01 -1.303276192e+00 -1.569450252e+00 3.74 -8.911604134e-01 -1.270371992e+00 -1.531989207e+00 3.76 -8.656737265e-01 -1.238147789e+00 -1.495193470e+00 3.78 -8.408519879e-01 -1.206600041e+00 -1.459067484e+00 3.80 -8.166831215e-01 -1.175724325e+00 -1.423614170e+00 3.82 -7.931548804e-01 -1.145515425e+00 -1.388835048e+00 3.84 -7.702548869e-01 -1.115967408e+00 -1.354730361e+00 3.86 -7.479706701e-01 -1.087073699e+00 -1.321299182e+00 3.88 -7.262896989e-01 -1.058827151e+00 -1.288539517e+00 3.90 -7.051994134e-01 -1.031220106e+00 -1.256448404e+00 3.92 -6.846872523e-01 -1.004244454e+00 -1.225021996e+00 3.94 -6.647406781e-01 -9.778916891e-01 -1.194255652e+00 3.96 -6.453472001e-01 -9.521529565e-01 -1.164144007e+00 3.98 -6.264943947e-01 -9.270191023e-01 -1.134681048e+00 4.00 -6.081699242e-01 -9.024807146e-01 -1.105860181e+00 4.02 -5.898724060e-01 -8.785281634e-01 -1.077674291e+00 4.04 -5.656764247e-01 -8.551516373e-01 -1.050115800e+00 4.06 -5.355307199e-01 -8.323411768e-01 -1.023176720e+00 4.08 -5.330833794e-01 -8.100867051e-01 -9.968487061e-01 4.10 -5.213656797e-01 -7.883780569e-01 -9.711230959e-01 4.12 -5.093300783e-01 -7.672050042e-01 -9.459909571e-01 4.14 -4.976471636e-01 -7.465572799e-01 -9.214431245e-01 4.16 -4.863061467e-01 -7.264245998e-01 -8.974702362e-01 4.18 -4.752964823e-01 -7.067966827e-01 -8.740627675e-01 4.20 -4.646078717e-01 -6.876632681e-01 -8.512110608e-01 4.22 -4.542302645e-01 -6.690141329e-01 -8.289053548e-01 4.24 -4.441538600e-01 -6.508391064e-01 -8.071358097e-01 4.26 -4.343691073e-01 -6.330475692e-01 -7.858925315e-01 4.28 -4.248667054e-01 -6.140127618e-01 -7.651655936e-01 4.30 -4.156376018e-01 -5.893748500e-01 -7.449450572e-01 4.32 -4.066729919e-01 -5.580620363e-01 -7.252209891e-01 4.34 -3.979643165e-01 -5.382972408e-01 -7.059834785e-01 4.36 -3.895032597e-01 -5.235286353e-01 -6.872226525e-01 4.38 -3.812817463e-01 -5.091472106e-01 -6.689286894e-01 4.40 -3.727392198e-01 -4.951439017e-01 -6.510918315e-01 4.42 -3.538006218e-01 -4.815097801e-01 -6.337023964e-01 4.44 -2.955783787e-01 -4.682360580e-01 -6.167507867e-01 4.46 -1.850025826e-01 -4.553140915e-01 -6.002274996e-01 4.48 -1.454295835e-01 -4.427353830e-01 -5.841231349e-01 4.50 -1.414212251e-01 -4.304915836e-01 -5.684284021e-01 4.52 -1.375225609e-01 -4.185744949e-01 -5.531341269e-01 4.54 -1.337306614e-01 -4.069760699e-01 -5.382312569e-01 4.56 -1.300426668e-01 -3.956884144e-01 -5.237108664e-01 4.58 -1.264557863e-01 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