# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2019--Mendelev-M-I-Sun-Y-Zhang-F-et-al--Cu-Zr # implementation = 2019--Mendelev-M-I--Cu-Zr--LAMMPS--ipr1 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r Cu Cu Cu Zr Zr Zr 0.02 4.342028446e+13 4.241008661e+13 4.139988876e+13 0.04 1.842028446e+13 1.741008661e+13 1.639988876e+13 0.06 1.008695112e+13 9.076753273e+12 8.066555422e+12 0.08 5.920284457e+12 4.910086606e+12 3.899888756e+12 0.10 1.385267597e+12 9.761220128e+11 5.669764329e+11 0.12 3.887454574e+04 5.134540499e+04 6.798090275e+04 0.14 2.945553287e+04 3.870424028e+04 5.099374028e+04 0.16 2.288987476e+04 2.992749060e+04 3.924512304e+04 0.18 1.814115389e+04 2.360521999e+04 3.081542675e+04 0.20 1.460752148e+04 1.891994987e+04 2.459326857e+04 0.22 1.191799522e+04 1.536854341e+04 1.989564502e+04 0.24 9.832859217e+03 1.262642734e+04 1.628270357e+04 0.26 8.191222055e+03 1.047617129e+04 1.346037960e+04 0.28 6.881691679e+03 8.767572040e+03 1.122600159e+04 0.30 5.825136303e+03 7.394195429e+03 9.436331092e+03 0.32 4.964114141e+03 6.278996265e+03 7.987976134e+03 0.34 4.256155685e+03 5.365182329e+03 6.804953526e+03 0.36 3.669361295e+03 4.610230508e+03 5.830548828e+03 0.38 3.179438760e+03 3.981863622e+03 5.021849857e+03 0.40 2.767663617e+03 3.455283924e+03 4.345993176e+03 0.42 2.419446525e+03 3.011233160e+03 3.777536638e+03 0.44 2.123309262e+03 2.634608746e+03 3.296588892e+03 0.46 1.870141447e+03 2.313461382e+03 2.887457830e+03 0.48 1.652653642e+03 2.038259172e+03 2.537660995e+03 0.50 1.464969940e+03 1.801340878e+03 2.237192366e+03 0.52 1.302321123e+03 1.596505339e+03 1.977973237e+03 0.54 1.160811274e+03 1.418700086e+03 1.753436923e+03 0.56 1.037238633e+03 1.263783044e+03 1.558211862e+03 0.58 9.289569537e+02 1.128338651e+03 1.387877767e+03 0.60 8.337673775e+02 1.009534875e+03 1.238776564e+03 0.62 7.498335049e+02 9.050112306e+02 1.107864715e+03 0.64 6.756142428e+02 8.127904724e+02 9.925971160e+02 0.66 6.098103684e+02 7.312085670e+02 8.908352082e+02 0.68 5.513217777e+02 6.588587994e+02 8.007738227e+02 0.70 4.992130898e+02 5.945469162e+02 7.208826001e+02 0.72 4.526858251e+02 5.372549278e+02 6.498588187e+02 0.74 4.110557878e+02 4.861117497e+02 5.865892089e+02 0.76 3.737345922e+02 4.403692744e+02 5.301188859e+02 0.78 3.402145033e+02 3.993827794e+02 4.796259484e+02 0.80 3.100559431e+02 3.625948060e+02 4.344006135e+02 0.82 2.828771501e+02 3.295218353e+02 3.938279992e+02 0.84 2.583455858e+02 2.997432319e+02 3.573738549e+02 0.86 2.361707665e+02 2.728920312e+02 3.245726848e+02 0.88 2.160982591e+02 2.486472335e+02 2.950178232e+02 0.90 1.979046336e+02 2.267273324e+02 2.683531078e+02 0.92 1.813932041e+02 2.068848613e+02 2.442658678e+02 0.94 1.663904247e+02 1.889017800e+02 2.224809970e+02 0.96 1.527428274e+02 1.725855597e+02 2.027559272e+02 0.98 1.403144131e+02 1.577658486e+02 1.848763503e+02 1.00 1.289844250e+02 1.442916271e+02 1.686525620e+02 1.02 1.185987505e+02 1.319738037e+02 1.539764087e+02 1.04 1.090238810e+02 1.206582043e+02 1.407372170e+02 1.06 1.001868358e+02 1.102642418e+02 1.287747047e+02 1.08 9.202262822e+01 1.007177125e+02 1.179483498e+02 1.10 8.447329263e+01 9.195030333e+01 1.081347487e+02 1.12 7.748703921e+01 8.389913870e+01 9.922535040e+01 1.14 7.101751600e+01 7.650635983e+01 9.112451246e+01 1.16 6.502316348e+01 6.971873519e+01 8.374783002e+01 1.18 5.946664899e+01 6.348729969e+01 7.702069749e+01 1.20 5.431437027e+01 5.776702068e+01 7.087706800e+01 1.22 4.953601891e+01 5.251648902e+01 6.525838199e+01 1.24 4.510419595e+01 4.769763332e+01 6.011264019e+01 1.26 4.099407298e+01 4.327545583e+01 5.539360043e+01 1.28 3.718309306e+01 3.921778752e+01 5.106008040e+01 1.30 3.365070650e+01 3.549506208e+01 4.707535174e+01 1.32 3.037813751e+01 3.208010817e+01 4.340661241e+01 1.34 2.734817799e+01 2.894795670e+01 4.002452677e+01 1.36 2.454500537e+01 2.607557191e+01 3.690282393e+01 1.38 2.195402199e+01 2.344142735e+01 3.401794652e+01 1.40 1.956171355e+01 2.102543911e+01 3.134874314e+01 1.42 1.735552470e+01 1.880971297e+01 2.887619865e+01 1.44 1.532374994e+01 1.677834659e+01 2.658319729e+01 1.46 1.345543846e+01 1.491651122e+01 2.445431436e+01 1.48 1.174031123e+01 1.321057367e+01 2.247563278e+01 1.50 1.016868940e+01 1.164807364e+01 2.063458136e+01 1.52 8.731432774e+00 1.021754191e+01 1.891979192e+01 1.54 7.419887251e+00 8.908332788e+00 1.732097302e+01 1.56 6.225840438e+00 7.710559738e+00 1.582879815e+01 1.58 5.141484466e+00 6.615046024e+00 1.443480658e+01 1.60 4.159385221e+00 5.613278480e+00 1.313131542e+01 1.62 3.272457198e+00 4.697375051e+00 1.191134137e+01 1.64 2.473943267e+00 3.860114543e+00 1.076853117e+01 1.66 1.757398640e+00 3.094930503e+00 9.697099547e+00 1.68 1.116678388e+00 2.395853493e+00 8.691773902e+00 1.70 5.459279001e-01 1.757455603e+00 7.747744881e+00 1.72 3.957567589e-02 1.174799936e+00 6.860622143e+00 1.74 -4.076720584e-01 6.433943760e-01 6.026394757e+00 1.76 -8.008354362e-01 1.591388207e-01 5.241395680e+00 1.78 -1.144664181e+00 -2.817355172e-01 4.502269848e+00 1.80 -1.443640039e+00 -6.826994528e-01 3.805945488e+00 1.82 -1.689200885e+00 -1.046949485e+00 3.149608282e+00 1.84 -1.878440456e+00 -1.377429522e+00 2.530678068e+00 1.86 -2.022564539e+00 -1.676850873e+00 1.946787800e+00 1.88 -2.130907372e+00 -1.947710646e+00 1.395764528e+00 1.90 -2.211179212e+00 -2.192308525e+00 8.756121636e-01 1.92 -2.269689313e+00 -2.412760556e+00 3.844958602e-01 1.94 -2.311546227e+00 -2.611012016e+00 -7.927217767e-02 1.96 -2.340836954e+00 -2.788851227e+00 -5.172455997e-01 1.98 -2.360786413e+00 -2.947922429e+00 -9.308556636e-01 2.00 -2.373898655e+00 -3.089737596e+00 -1.321421956e+00 2.02 -2.382081196e+00 -3.215687268e+00 -1.690162182e+00 2.04 -2.386753770e+00 -3.327050489e+00 -2.038201124e+00 2.06 -2.388942794e+00 -3.425003923e+00 -2.366578836e+00 2.08 -2.389362744e+00 -3.510630211e+00 -2.676258164e+00 2.10 -2.388485621e+00 -3.584925643e+00 -2.968131643e+00 2.12 -2.386599621e+00 -3.648807185e+00 -3.243027835e+00 2.14 -2.383858064e+00 -3.703118940e+00 -3.501717150e+00 2.16 -2.380319616e+00 -3.748638058e+00 -3.744917209e+00 2.18 -2.375980750e+00 -3.786080167e+00 -3.973297768e+00 2.20 -2.370801372e+00 -3.816104301e+00 -4.187485256e+00 2.22 -2.364724464e+00 -3.840327956e+00 -4.388066945e+00 2.24 -2.357690563e+00 -3.860065855e+00 -4.575594790e+00 2.26 -2.349647838e+00 -3.875488689e+00 -4.750588947e+00 2.28 -2.340558463e+00 -3.886772283e+00 -4.913541011e+00 2.30 -2.330401963e+00 -3.894096264e+00 -5.064916454e+00 2.32 -2.319176130e+00 -3.897642766e+00 -5.195348690e+00 2.34 -2.306896061e+00 -3.897595255e+00 -5.298475954e+00 2.36 -2.293591847e+00 -3.894137447e+00 -5.378768983e+00 2.38 -2.279305344e+00 -3.887452327e+00 -5.440096279e+00 2.40 -2.264086450e+00 -3.877721258e+00 -5.485785616e+00 2.42 -2.247989224e+00 -3.865123184e+00 -5.518680675e+00 2.44 -2.231068145e+00 -3.849833910e+00 -5.541193549e+00 2.46 -2.213374775e+00 -3.832025474e+00 -5.555353272e+00 2.48 -2.194955053e+00 -3.811865587e+00 -5.562850580e+00 2.50 -2.175847365e+00 -3.789517146e+00 -5.565079072e+00 2.52 -2.156081475e+00 -3.765137826e+00 -5.563172951e+00 2.54 -2.135678364e+00 -3.738879723e+00 -5.558041512e+00 2.56 -2.114650996e+00 -3.710889076e+00 -5.550400559e+00 2.58 -2.093005929e+00 -3.681306029e+00 -5.540800891e+00 2.60 -2.070745698e+00 -3.650264467e+00 -5.529654043e+00 2.62 -2.047871805e+00 -3.617891889e+00 -5.517255425e+00 2.64 -2.024388094e+00 -3.584309337e+00 -5.503805012e+00 2.66 -2.000304296e+00 -3.549631367e+00 -5.489425742e+00 2.68 -1.975639401e+00 -3.513966066e+00 -5.474179753e+00 2.70 -1.950424521e+00 -3.477415105e+00 -5.458082622e+00 2.72 -1.924704825e+00 -3.440073826e+00 -5.441115723e+00 2.74 -1.898540110e+00 -3.402031369e+00 -5.423236846e+00 2.76 -1.872003461e+00 -3.363370825e+00 -5.404389210e+00 2.78 -1.845177481e+00 -3.324169414e+00 -5.384508997e+00 2.80 -1.818147464e+00 -3.284498698e+00 -5.363531513e+00 2.82 -1.790991523e+00 -3.244424795e+00 -5.341396126e+00 2.84 -1.763776056e+00 -3.204008536e+00 -5.318050059e+00 2.86 -1.736558819e+00 -3.163305622e+00 -5.293451178e+00 2.88 -1.709390123e+00 -3.122366882e+00 -5.267569873e+00 2.90 -1.682313589e+00 -3.081238550e+00 -5.240390119e+00 2.92 -1.655366854e+00 -3.039962549e+00 -5.211909851e+00 2.94 -1.628582211e+00 -2.998576785e+00 -5.182140713e+00 2.96 -1.601987212e+00 -2.957115451e+00 -5.151107297e+00 2.98 -1.575605213e+00 -2.915609323e+00 -5.118845946e+00 3.00 -1.549455883e+00 -2.874086074e+00 -5.085403218e+00 3.02 -1.523555663e+00 -2.832570571e+00 -5.050834074e+00 3.04 -1.497918188e+00 -2.791085185e+00 -5.015199890e+00 3.06 -1.472554671e+00 -2.749650088e+00 -4.978566338e+00 3.08 -1.447474247e+00 -2.708283550e+00 -4.941001233e+00 3.10 -1.422684290e+00 -2.667002227e+00 -4.902572386e+00 3.12 -1.398190690e+00 -2.625821445e+00 -4.863345546e+00 3.14 -1.373998109e+00 -2.584755469e+00 -4.823382469e+00 3.16 -1.350110203e+00 -2.543817766e+00 -4.782739186e+00 3.18 -1.326529814e+00 -2.503021260e+00 -4.741464504e+00 3.20 -1.303259134e+00 -2.462378564e+00 -4.699598798e+00 3.22 -1.280299866e+00 -2.421902196e+00 -4.657173124e+00 3.24 -1.257653306e+00 -2.381604650e+00 -4.614208712e+00 3.26 -1.235320392e+00 -2.341498439e+00 -4.570716841e+00 3.28 -1.213301728e+00 -2.301596231e+00 -4.526699165e+00 3.30 -1.191597713e+00 -2.261910982e+00 -4.482148487e+00 3.32 -1.170208629e+00 -2.222456051e+00 -4.437050012e+00 3.34 -1.149134537e+00 -2.183245290e+00 -4.391383117e+00 3.36 -1.128375411e+00 -2.144293120e+00 -4.345123617e+00 3.38 -1.107931225e+00 -2.105614581e+00 -4.298246577e+00 3.40 -1.087801688e+00 -2.067225369e+00 -4.250729649e+00 3.42 -1.067986595e+00 -2.029141830e+00 -4.202556956e+00 3.44 -1.048485530e+00 -1.991380976e+00 -4.153723510e+00 3.46 -1.029297960e+00 -1.953960417e+00 -4.104240179e+00 3.48 -1.010423331e+00 -1.916898340e+00 -4.054139165e+00 3.50 -9.918606997e-01 -1.880213407e+00 -4.003480019e+00 3.52 -9.736092506e-01 -1.843924666e+00 -3.952353814e+00 3.54 -9.556675567e-01 -1.808051441e+00 -3.900863626e+00 3.56 -9.380343733e-01 -1.772613177e+00 -3.849101883e+00 3.58 -9.207077410e-01 -1.737629280e+00 -3.797149188e+00 3.60 -9.036857436e-01 -1.703118943e+00 -3.745075327e+00 3.62 -8.869659533e-01 -1.669100945e+00 -3.692940216e+00 3.64 -8.705454027e-01 -1.635593426e+00 -3.640794806e+00 3.66 -8.544213941e-01 -1.602613650e+00 -3.588681925e+00 3.68 -8.385896810e-01 -1.570177752e+00 -3.536637081e+00 3.70 -8.230468602e-01 -1.538300459e+00 -3.484689214e+00 3.72 -8.077881715e-01 -1.506994805e+00 -3.432861399e+00 3.74 -7.928083353e-01 -1.476271828e+00 -3.381171514e+00 3.76 -7.781029083e-01 -1.446140247e+00 -3.329632860e+00 3.78 -7.636651012e-01 -1.416606142e+00 -3.278254736e+00 3.80 -7.494885129e-01 -1.387672634e+00 -3.227042985e+00 3.82 -7.355676086e-01 -1.359339487e+00 -3.176000496e+00 3.84 -7.218939108e-01 -1.331602735e+00 -3.125127667e+00 3.86 -7.084594490e-01 -1.304454368e+00 -3.074422843e+00 3.88 -6.952577144e-01 -1.277882049e+00 -3.023882710e+00 3.90 -6.822799855e-01 -1.251868487e+00 -2.973502662e+00 3.92 -6.695156309e-01 -1.226391189e+00 -2.923277139e+00 3.94 -6.569567309e-01 -1.201422361e+00 -2.873199933e+00 3.96 -6.445963783e-01 -1.176927887e+00 -2.823264468e+00 3.98 -6.324227043e-01 -1.152867628e+00 -2.773464050e+00 4.00 -6.204243025e-01 -1.129194714e+00 -2.723792093e+00 4.02 -6.085933058e-01 -1.105855958e+00 -2.674242330e+00 4.04 -5.969231373e-01 -1.082802374e+00 -2.624808980e+00 4.06 -5.854038788e-01 -1.059996769e+00 -2.575486918e+00 4.08 -5.740188948e-01 -1.037414325e+00 -2.526271806e+00 4.10 -5.627611193e-01 -1.015038885e+00 -2.477160215e+00 4.12 -5.516253801e-01 -9.928631815e-01 -2.428149722e+00 4.14 -5.406078365e-01 -9.708858615e-01 -2.379238995e+00 4.16 -5.297001247e-01 -9.491105451e-01 -2.330427860e+00 4.18 -5.188751183e-01 -9.275462428e-01 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