# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--OBrien-C-J-Barr-C-M-Price-P-M-et-al--Pt-Au # implementation = 2017--OBrien-C-J--Pt-Au--LAMMPS--ipr1 # composition = Au3Pt # 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 4.042280058e+03 nan nan 0.92 3.622605731e+03 nan nan 0.94 3.248073527e+03 nan nan 0.96 2.913554438e+03 nan nan 0.98 2.614541029e+03 nan nan 1.00 2.347091620e+03 nan nan 1.02 2.107683882e+03 3.315397962e+03 3.809399367e+03 1.04 1.893254029e+03 2.999343276e+03 3.454023715e+03 1.06 1.701077610e+03 2.714340347e+03 3.132936510e+03 1.08 1.528768755e+03 2.457153397e+03 2.842645552e+03 1.10 1.374194419e+03 2.224953652e+03 2.580041120e+03 1.12 1.235452556e+03 2.015178743e+03 2.342348198e+03 1.14 1.110882678e+03 1.825577060e+03 2.127072948e+03 1.16 9.990066220e+02 1.654149384e+03 1.932021360e+03 1.18 8.984996892e+02 1.499081597e+03 1.755198093e+03 1.20 8.081736123e+02 1.358757156e+03 1.594843080e+03 1.22 7.269598512e+02 1.231745630e+03 1.449360803e+03 1.24 6.539303806e+02 1.116722035e+03 1.317331918e+03 1.26 5.882383008e+02 1.012522432e+03 1.197468832e+03 1.28 5.291372374e+02 9.181009937e+02 1.088607115e+03 1.30 4.759659198e+02 8.325370007e+02 9.897175427e+02 1.32 4.281143292e+02 7.549708426e+02 8.998670904e+02 1.34 3.850456007e+02 6.846528342e+02 8.182009518e+02 1.36 3.462751403e+02 6.208736042e+02 7.439667432e+02 1.38 3.113726858e+02 5.630237766e+02 6.764634009e+02 1.40 2.799530401e+02 5.105533332e+02 6.150857373e+02 1.42 2.516619217e+02 4.629511529e+02 5.592595007e+02 1.44 2.261890283e+02 4.197647642e+02 5.084806868e+02 1.46 2.032555407e+02 3.805732754e+02 4.622825338e+02 1.48 1.826021843e+02 3.450014799e+02 4.202511395e+02 1.50 1.640087644e+02 3.127139966e+02 3.820198429e+02 1.52 1.472685554e+02 2.834081921e+02 3.472287492e+02 1.54 1.321980224e+02 2.568064569e+02 3.155665422e+02 1.56 1.186307807e+02 2.326628199e+02 2.867466965e+02 1.58 1.064225707e+02 2.107568193e+02 2.605098727e+02 1.60 9.542983431e+01 1.908719074e+02 2.366394365e+02 1.62 8.553311030e+01 1.728230044e+02 2.149106288e+02 1.64 7.662405623e+01 1.564378639e+02 1.951392934e+02 1.66 6.860660364e+01 1.415661211e+02 1.771521607e+02 1.68 6.139080032e+01 1.280653142e+02 1.607777391e+02 1.70 5.490131747e+01 1.158153811e+02 1.458739035e+02 1.72 4.906263812e+01 1.046967272e+02 1.323075740e+02 1.74 4.381354479e+01 9.460870110e+01 1.199649223e+02 1.76 3.909549198e+01 8.545915037e+01 1.087326114e+02 1.78 3.485624915e+01 7.715798385e+01 9.851481941e+01 1.80 3.104922989e+01 6.963203201e+01 8.922188763e+01 1.82 2.763197646e+01 6.281136708e+01 8.077632901e+01 1.84 2.456518659e+01 5.663012266e+01 7.309293959e+01 1.86 2.181328921e+01 5.102759264e+01 6.610709531e+01 1.88 1.934929860e+01 4.594875407e+01 5.975577775e+01 1.90 1.714006500e+01 4.134324394e+01 5.398078538e+01 1.92 1.516592245e+01 3.717319916e+01 4.873728590e+01 1.94 1.339944075e+01 3.339152967e+01 4.396931851e+01 1.96 1.182162517e+01 2.996741649e+01 3.963873369e+01 1.98 1.041229980e+01 2.686852730e+01 3.570661128e+01 2.00 9.119256199e+00 2.406489731e+01 3.213733409e+01 2.02 7.919178353e+00 2.152905186e+01 2.889863703e+01 2.04 6.809631918e+00 1.924151694e+01 2.596283318e+01 2.06 5.780768802e+00 1.717360089e+01 2.330060257e+01 2.08 4.829262051e+00 1.531044431e+01 2.088840399e+01 2.10 3.955059638e+00 1.363306077e+01 1.870335920e+01 2.12 3.147859549e+00 1.212302298e+01 1.672682891e+01 2.14 2.407843703e+00 1.075368612e+01 1.494071642e+01 2.16 1.731055407e+00 9.508726156e+00 1.332647595e+01 2.18 1.113786508e+00 8.372283711e+00 1.187667040e+01 2.20 5.523777370e-01 7.313369476e+00 1.056326989e+01 2.22 4.029091958e-02 6.325582920e+00 9.374897115e+00 2.24 -4.224960020e-01 5.409466844e+00 8.269246666e+00 2.26 -8.406891175e-01 4.554149699e+00 7.235498731e+00 2.28 -1.217224626e+00 3.761690107e+00 6.270133747e+00 2.30 -1.554886520e+00 3.029513807e+00 5.369826326e+00 2.32 -1.856317649e+00 2.351155366e+00 4.531211604e+00 2.34 -2.123846477e+00 1.725709208e+00 3.751637528e+00 2.36 -2.359659995e+00 1.149651694e+00 3.030257049e+00 2.38 -2.564587015e+00 6.210091756e-01 2.361169837e+00 2.40 -2.749662138e+00 1.373464997e-01 1.743456476e+00 2.42 -2.908059527e+00 -3.056484384e-01 1.174565608e+00 2.44 -3.045431913e+00 -7.090464693e-01 6.520314080e-01 2.46 -3.160999690e+00 -1.076156980e+00 1.730880935e-01 2.48 -3.259521044e+00 -1.409096968e+00 -2.676568497e-01 2.50 -3.340525683e+00 -1.708365507e+00 -6.693272043e-01 2.52 -3.404996807e+00 -1.978727252e+00 -1.035777321e+00 2.54 -3.453894639e+00 -2.220580547e+00 -1.369651641e+00 2.56 -3.487963698e+00 -2.436185058e+00 -1.672108435e+00 2.58 -3.506480330e+00 -2.629518100e+00 -1.940378034e+00 2.60 -3.514144115e+00 -2.798442577e+00 -2.183772590e+00 2.62 -3.510783594e+00 -2.946624373e+00 -2.401420751e+00 2.64 -3.497742214e+00 -3.080435392e+00 -2.595227044e+00 2.66 -3.479372048e+00 -3.193974122e+00 -2.765497603e+00 2.68 -3.451835153e+00 -3.291234160e+00 -2.920095095e+00 2.70 -3.418238957e+00 -3.373088017e+00 -3.056553692e+00 2.72 -3.379265135e+00 -3.440371978e+00 -3.175058833e+00 2.74 -3.335472836e+00 -3.493911384e+00 -3.278090215e+00 2.76 -3.287311011e+00 -3.534537137e+00 -3.366285507e+00 2.78 -3.235248477e+00 -3.563059406e+00 -3.440295881e+00 2.80 -3.179802194e+00 -3.580171051e+00 -3.500885131e+00 2.82 -3.121437966e+00 -3.586622463e+00 -3.548796592e+00 2.84 -3.060437119e+00 -3.583666038e+00 -3.585162991e+00 2.86 -2.997229159e+00 -3.572890412e+00 -3.610365630e+00 2.88 -2.931416098e+00 -3.552888454e+00 -3.622363567e+00 2.90 -2.865451979e+00 -3.527743409e+00 -3.626971359e+00 2.92 -2.798230540e+00 -3.498761206e+00 -3.622768623e+00 2.94 -2.729851849e+00 -3.463364949e+00 -3.610407577e+00 2.96 -2.660514242e+00 -3.423376649e+00 -3.591147462e+00 2.98 -2.590473892e+00 -3.378923165e+00 -3.568311087e+00 3.00 -2.521172223e+00 -3.328573742e+00 -3.537746586e+00 3.02 -2.453179642e+00 -3.278226049e+00 -3.502298314e+00 3.04 -2.387199455e+00 -3.225315560e+00 -3.462467891e+00 3.06 -2.316250299e+00 -3.169990399e+00 -3.418730552e+00 3.08 -2.245146850e+00 -3.112544859e+00 -3.371462560e+00 3.10 -2.178826533e+00 -3.052997931e+00 -3.320963395e+00 3.12 -2.114032054e+00 -2.991434566e+00 -3.267606433e+00 3.14 -2.050577100e+00 -2.928103072e+00 -3.211804556e+00 3.16 -1.988011957e+00 -2.863354219e+00 -3.153971711e+00 3.18 -1.926904607e+00 -2.797591605e+00 -3.094496252e+00 3.20 -1.867302615e+00 -2.731240732e+00 -3.033729451e+00 3.22 -1.808728364e+00 -2.665114888e+00 -2.971985964e+00 3.24 -1.751162746e+00 -2.599483145e+00 -2.909534617e+00 3.26 -1.694618800e+00 -2.535274978e+00 -2.846497077e+00 3.28 -1.639117826e+00 -2.470680882e+00 -2.781731934e+00 3.30 -1.584691404e+00 -2.407797369e+00 -2.716235566e+00 3.32 -1.531382907e+00 -2.347436910e+00 -2.649267362e+00 3.34 -1.479248475e+00 -2.285720664e+00 -2.586412069e+00 3.36 -1.428357210e+00 -2.224326425e+00 -2.525306982e+00 3.38 -1.378778945e+00 -2.163881314e+00 -2.464357865e+00 3.40 -1.330530342e+00 -2.104325186e+00 -2.406521269e+00 3.42 -1.283606667e+00 -2.045677989e+00 -2.344317220e+00 3.44 -1.238000042e+00 -1.987949968e+00 -2.282862891e+00 3.46 -1.193699803e+00 -1.930975572e+00 -2.222237566e+00 3.48 -1.150692809e+00 -1.873586669e+00 -2.162491111e+00 3.50 -1.108963728e+00 -1.816805553e+00 -2.103652062e+00 3.52 -1.068495312e+00 -1.760114077e+00 -2.045734116e+00 3.54 -1.029268625e+00 -1.707287269e+00 -1.988741105e+00 3.56 -9.912632780e-01 -1.655384276e+00 -1.932628482e+00 3.58 -9.544576303e-01 -1.604420174e+00 -1.877272796e+00 3.60 -9.188293205e-01 -1.554419002e+00 -1.822601995e+00 3.62 -8.844616734e-01 -1.505413621e+00 -1.768601889e+00 3.64 -8.523499704e-01 -1.457446216e+00 -1.715301578e+00 3.66 -8.218307421e-01 -1.410568311e+00 -1.662761769e+00 3.68 -7.920014099e-01 -1.364832914e+00 -1.611065387e+00 3.70 -7.621741271e-01 -1.320252892e+00 -1.560309819e+00 3.72 -7.328309171e-01 -1.276822674e+00 -1.510600327e+00 3.74 -7.044996444e-01 -1.234534507e+00 -1.462044227e+00 3.76 -6.771560165e-01 -1.193378714e+00 -1.414745576e+00 3.78 -6.507732924e-01 -1.153343897e+00 -1.368788544e+00 3.80 -6.253248361e-01 -1.114417122e+00 -1.324195928e+00 3.82 -6.007841847e-01 -1.076584101e+00 -1.280957862e+00 3.84 -5.771250942e-01 -1.039829342e+00 -1.239042649e+00 3.86 -5.543216027e-01 -1.004136307e+00 -1.198397246e+00 3.88 -5.323480634e-01 -9.694873428e-01 -1.158948258e+00 3.90 -5.111791914e-01 -9.359666518e-01 -1.120606561e+00 3.92 -4.907900868e-01 -9.038029193e-01 -1.083319764e+00 3.94 -4.711562799e-01 -8.727382597e-01 -1.047072225e+00 3.96 -4.522537349e-01 -8.431891037e-01 -1.011848449e+00 3.98 -4.340588875e-01 -8.146831465e-01 -9.776320966e-01 4.00 -4.165486556e-01 -7.865051157e-01 -9.440623584e-01 4.02 -3.997004547e-01 -7.591803574e-01 -9.104104543e-01 4.04 -3.834922085e-01 -7.319351101e-01 -8.782163328e-01 4.06 -3.679023576e-01 -7.055752782e-01 -8.481583401e-01 4.08 -3.529098658e-01 -6.800696029e-01 -8.199677183e-01 4.10 -3.384942276e-01 -6.553965998e-01 -7.929327317e-01 4.12 -3.246354669e-01 -6.315348670e-01 -7.653126656e-01 4.14 -3.113141349e-01 -6.084631353e-01 -7.384636966e-01 4.16 -2.985113195e-01 -5.861602971e-01 -7.124532863e-01 4.18 -2.862086326e-01 -5.646054467e-01 -6.872639361e-01 4.20 -2.743881910e-01 -5.437779103e-01 -6.628757094e-01 4.22 -2.630326884e-01 -5.236572706e-01 -6.392687266e-01 4.24 -2.521252457e-01 -5.042233933e-01 -6.164232102e-01 4.26 -2.416495783e-01 -4.854564446e-01 -5.943195069e-01 4.28 -2.315898291e-01 -4.673369173e-01 -5.729381335e-01 4.30 -2.219306929e-01 -4.498456327e-01 -5.522597957e-01 4.32 -2.126572794e-01 -4.329637666e-01 -5.322654211e-01 4.34 -2.037553151e-01 -4.166728013e-01 -5.129361744e-01 4.36 -1.952107590e-01 -4.009417426e-01 -4.942534834e-01 4.38 -1.870104911e-01 -3.857191200e-01 -4.761990571e-01 4.40 -1.791546846e-01 -3.709674469e-01 -4.587548884e-01 4.42 -1.716110221e-01 -3.566639819e-01 -4.419032851e-01 4.44 -1.643385361e-01 -3.427967820e-01 -4.256268701e-01 4.46 -1.573260080e-01 -3.293614350e-01 -4.099085942e-01 4.48 -1.506243586e-01 -3.163583815e-01 -3.947317431e-01 4.50 -1.442550146e-01 -3.037907643e-01 -3.800799452e-01 4.52 -1.381584206e-01 -2.916626975e-01 -3.659371749e-01 4.54 -1.322624278e-01 -2.799778814e-01 -3.522877572e-01 4.56 -1.265557886e-01 -2.687385616e-01 -3.391163693e-01 4.58 -1.210490741e-01 -2.579446871e-01 -3.264080450e-01 4.60 -1.157589802e-01 -2.475909083e-01 -3.141481665e-01 4.62 -1.095940078e-01 -2.376593252e-01 -3.023224834e-01 4.64 -1.013256337e-01 -2.281321886e-01 -2.909170957e-01 4.66 -9.268186435e-02 -2.189941369e-01 -2.799184325e-01 4.68 -8.615413577e-02 -2.102307970e-01 -2.693133262e-01 4.70 -8.083937094e-02 -2.018272116e-01 -2.590888830e-01 4.72 -7.772152487e-02 -1.937673350e-01 -2.492326364e-01 4.74 -7.500931143e-02 -1.860333174e-01 -2.397323665e-01 4.76 -7.270903794e-02 -1.786049071e-01 -2.305762987e-01 4.78 -7.070440390e-02 -1.714638958e-01 -2.217528464e-01 4.80 -6.892148667e-02 -1.646125803e-01 -2.132509427e-01 4.82 -6.732689457e-02 -1.580259838e-01 -2.050595997e-01 4.84 -6.591039887e-02 -1.516767071e-01 -1.971683895e-01 4.86 -6.467068910e-02 -1.455538340e-01 -1.895670815e-01 4.88 -6.362243402e-02 -1.396859964e-01 -1.822455797e-01 4.90 -6.277742113e-02 -1.333158797e-01 -1.751956403e-01 4.92 -6.203418444e-02 -1.258169132e-01 -1.684187501e-01 4.94 -6.130319031e-02 -1.185083667e-01 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