# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2009--Mendelev-M-I-Kramer-M-J-Ott-R-T-et-al--Cu-Zr # implementation = 2009--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 5.000000000e+13 5.000000000e+13 5.000000000e+13 0.04 2.500000000e+13 2.500000000e+13 2.500000000e+13 0.06 1.666666667e+13 1.666666667e+13 1.666666667e+13 0.08 1.250000000e+13 1.250000000e+13 1.250000000e+13 0.10 1.000000000e+13 1.000000000e+13 1.000000000e+13 0.12 8.333333333e+12 8.333333333e+12 8.333333333e+12 0.14 7.142857143e+12 7.142857143e+12 7.142857143e+12 0.16 6.250000000e+12 6.250000000e+12 6.250000000e+12 0.18 5.555555556e+12 5.555555556e+12 5.555555556e+12 0.20 5.000000000e+12 5.000000000e+12 5.000000000e+12 0.22 4.545454545e+12 4.545454545e+12 4.545454545e+12 0.24 4.166666667e+12 4.166666667e+12 4.166666667e+12 0.26 3.846153846e+12 3.846153846e+12 3.846153846e+12 0.28 3.571428571e+12 3.571428571e+12 3.571428571e+12 0.30 3.333333333e+12 3.333333333e+12 3.333333333e+12 0.32 3.125000000e+12 3.125000000e+12 3.125000000e+12 0.34 2.941176471e+12 2.941176471e+12 2.941176471e+12 0.36 2.777777778e+12 2.777777778e+12 2.777777778e+12 0.38 2.631578947e+12 2.631578947e+12 2.631578947e+12 0.40 2.500000000e+12 2.500000000e+12 2.500000000e+12 0.42 2.380952381e+12 2.380952381e+12 2.380952381e+12 0.44 2.272727273e+12 2.272727273e+12 2.272727273e+12 0.46 2.173913043e+12 2.173913043e+12 2.173913043e+12 0.48 2.083333333e+12 2.083333333e+12 2.083333333e+12 0.50 1.485639320e+11 1.485639323e+11 1.485639327e+11 0.52 1.302321123e+03 1.596371599e+03 1.977973232e+03 0.54 1.160811274e+03 1.418626982e+03 1.753436922e+03 0.56 1.037238633e+03 1.263763547e+03 1.558211864e+03 0.58 9.289569535e+02 1.128366493e+03 1.387877769e+03 0.60 8.337673779e+02 1.009604436e+03 1.238776564e+03 0.62 7.498335080e+02 9.051174585e+02 1.107864714e+03 0.64 6.756142422e+02 8.129288313e+02 9.925971148e+02 0.66 6.098103693e+02 7.313749919e+02 8.908352082e+02 0.68 5.513217768e+02 6.590496425e+02 8.007738219e+02 0.70 4.992130901e+02 5.947589371e+02 7.208825962e+02 0.72 4.526858251e+02 5.374852394e+02 6.498588183e+02 0.74 4.110557889e+02 4.863578214e+02 5.865892097e+02 0.76 3.737345915e+02 4.406288860e+02 5.301188854e+02 0.78 3.402145027e+02 3.996539954e+02 4.796259489e+02 0.80 3.100559437e+02 3.628759519e+02 4.344006122e+02 0.82 2.828771503e+02 3.298114571e+02 3.938279974e+02 0.84 2.583455855e+02 3.000400805e+02 3.573738550e+02 0.86 2.361707657e+02 2.731950372e+02 3.245726848e+02 0.88 2.160982576e+02 2.489554813e+02 2.950178242e+02 0.90 1.979046349e+02 2.270400515e+02 2.683531086e+02 0.92 1.813932044e+02 2.072014002e+02 2.442658670e+02 0.94 1.663904248e+02 1.892215898e+02 2.224809988e+02 0.96 1.527428274e+02 1.729081845e+02 2.027559265e+02 0.98 1.403144133e+02 1.580909134e+02 1.848763514e+02 1.00 1.289844250e+02 1.446188127e+02 1.686525622e+02 1.02 1.185987505e+02 1.324947240e+02 1.539764086e+02 1.04 1.090238810e+02 1.216848807e+02 1.407372169e+02 1.06 1.001868358e+02 1.120180314e+02 1.287747046e+02 1.08 9.202262822e+01 1.033478741e+02 1.179483497e+02 1.10 8.447329264e+01 9.554905073e+01 1.081347487e+02 1.12 7.748703923e+01 8.851383306e+01 9.922535039e+01 1.14 7.101751601e+01 8.214937834e+01 9.112451244e+01 1.16 6.502316349e+01 7.637544952e+01 8.374783001e+01 1.18 5.946664899e+01 7.112251634e+01 7.702069747e+01 1.20 5.431437027e+01 6.633016920e+01 7.087706799e+01 1.22 4.953601891e+01 6.194578970e+01 6.525838198e+01 1.24 4.510419595e+01 5.792343517e+01 6.011264018e+01 1.26 4.099407298e+01 5.422290008e+01 5.539360043e+01 1.28 3.718309306e+01 5.080891826e+01 5.106008040e+01 1.30 3.365070650e+01 4.765034739e+01 4.707535174e+01 1.32 3.037813752e+01 4.471938533e+01 4.340661241e+01 1.34 2.734817799e+01 4.199132698e+01 4.002452677e+01 1.36 2.454500537e+01 3.944503823e+01 3.690282394e+01 1.38 2.195402199e+01 3.706214177e+01 3.401794652e+01 1.40 1.956171355e+01 3.482618083e+01 3.134874314e+01 1.42 1.735552470e+01 3.272262069e+01 2.887619866e+01 1.44 1.532374995e+01 3.073865643e+01 2.658319729e+01 1.46 1.345543846e+01 2.886292463e+01 2.445431436e+01 1.48 1.174031123e+01 2.708527791e+01 2.247563278e+01 1.50 1.016868940e+01 2.539665964e+01 2.063458136e+01 1.52 8.731432775e+00 2.378900015e+01 1.891979192e+01 1.54 7.419887252e+00 2.225512611e+01 1.732097303e+01 1.56 6.225840439e+00 2.078869424e+01 1.582879815e+01 1.58 5.141484467e+00 1.938419018e+01 1.443480658e+01 1.60 4.159385220e+00 1.803688860e+01 1.313131542e+01 1.62 3.272457198e+00 1.674277419e+01 1.191134137e+01 1.64 2.473943268e+00 1.549846839e+01 1.076853117e+01 1.66 1.757398639e+00 1.430116263e+01 9.697099547e+00 1.68 1.116678389e+00 1.314855661e+01 8.691773904e+00 1.70 5.459279006e-01 1.203879093e+01 7.747744882e+00 1.72 3.957567579e-02 1.097037224e+01 6.860622144e+00 1.74 -4.076720584e-01 9.942124073e+00 6.026394757e+00 1.76 -8.008354364e-01 8.953146621e+00 5.241395680e+00 1.78 -1.144664181e+00 8.002777858e+00 4.502269849e+00 1.80 -1.443640037e+00 7.090555887e+00 3.805945489e+00 1.82 -1.689200871e+00 6.216182377e+00 3.149608283e+00 1.84 -1.878440463e+00 5.379487269e+00 2.530678069e+00 1.86 -2.022564543e+00 4.580396141e+00 1.946787801e+00 1.88 -2.130907371e+00 3.818899107e+00 1.395764528e+00 1.90 -2.211179211e+00 3.095019178e+00 8.756121628e-01 1.92 -2.269689309e+00 2.408782307e+00 3.844958599e-01 1.94 -2.311546234e+00 1.760189641e+00 -7.927217732e-02 1.96 -2.340836960e+00 1.149192292e+00 -5.172455998e-01 1.98 -2.360786418e+00 5.756688814e-01 -9.308556636e-01 2.00 -2.373898655e+00 3.940611898e-02 -1.321421956e+00 2.02 -2.382081193e+00 -4.599173653e-01 -1.690162182e+00 2.04 -2.386753768e+00 -9.227437314e-01 -2.038201124e+00 2.06 -2.388942793e+00 -1.349645093e+00 -2.366578836e+00 2.08 -2.389362738e+00 -1.741329037e+00 -2.676258164e+00 2.10 -2.388485617e+00 -2.098640062e+00 -2.968131643e+00 2.12 -2.386599628e+00 -2.414251443e+00 -3.243027835e+00 2.14 -2.383858069e+00 -2.683933717e+00 -3.501717151e+00 2.16 -2.380319614e+00 -2.912892567e+00 -3.744917209e+00 2.18 -2.375980756e+00 -3.105840969e+00 -3.973297768e+00 2.20 -2.370801376e+00 -3.267036308e+00 -4.187485256e+00 2.22 -2.364724466e+00 -3.400315077e+00 -4.388066946e+00 2.24 -2.357690570e+00 -3.509125603e+00 -4.575594790e+00 2.26 -2.349647830e+00 -3.596558947e+00 -4.750588947e+00 2.28 -2.340558453e+00 -3.665377970e+00 -4.913541011e+00 2.30 -2.330401963e+00 -3.718044714e+00 -5.064916454e+00 2.32 -2.319176130e+00 -3.756746097e+00 -5.195348689e+00 2.34 -2.306896061e+00 -3.783418025e+00 -5.298475955e+00 2.36 -2.293591845e+00 -3.799767968e+00 -5.378768982e+00 2.38 -2.279305348e+00 -3.807296079e+00 -5.440096279e+00 2.40 -2.264086441e+00 -3.807314888e+00 -5.485785615e+00 2.42 -2.247989213e+00 -3.800967670e+00 -5.518680675e+00 2.44 -2.231068144e+00 -3.789245511e+00 -5.541193550e+00 2.46 -2.213374762e+00 -3.773003149e+00 -5.555353273e+00 2.48 -2.194955052e+00 -3.752973649e+00 -5.562850580e+00 2.50 -2.175847358e+00 -3.729781943e+00 -5.565079071e+00 2.52 -2.156081477e+00 -3.703957319e+00 -5.563172950e+00 2.54 -2.135678368e+00 -3.675944895e+00 -5.558041511e+00 2.56 -2.114650992e+00 -3.646116135e+00 -5.550400560e+00 2.58 -2.093005926e+00 -3.614778449e+00 -5.540800892e+00 2.60 -2.070745697e+00 -3.582183931e+00 -5.529654042e+00 2.62 -2.047871808e+00 -3.548537295e+00 -5.517255425e+00 2.64 -2.024388090e+00 -3.514003037e+00 -5.503805012e+00 2.66 -2.000304295e+00 -3.478711865e+00 -5.489425742e+00 2.68 -1.975639402e+00 -3.442766475e+00 -5.474179753e+00 2.70 -1.950424528e+00 -3.406246668e+00 -5.458082622e+00 2.72 -1.924704819e+00 -3.369213890e+00 -5.441115722e+00 2.74 -1.898540112e+00 -3.331715215e+00 -5.423236845e+00 2.76 -1.872003462e+00 -3.293786809e+00 -5.404389209e+00 2.78 -1.845177480e+00 -3.255456917e+00 -5.384508996e+00 2.80 -1.818147464e+00 -3.216748426e+00 -5.363531514e+00 2.82 -1.790991523e+00 -3.177681000e+00 -5.341396126e+00 2.84 -1.763776056e+00 -3.138272757e+00 -5.318050058e+00 2.86 -1.736558819e+00 -3.098541623e+00 -5.293451177e+00 2.88 -1.709390123e+00 -3.058506423e+00 -5.267569872e+00 2.90 -1.682313589e+00 -3.018187741e+00 -5.240390118e+00 2.92 -1.655366854e+00 -2.977608497e+00 -5.211909851e+00 2.94 -1.628582211e+00 -2.936794338e+00 -5.182140712e+00 2.96 -1.601987211e+00 -2.895773815e+00 -5.151107297e+00 2.98 -1.575605213e+00 -2.854578397e+00 -5.118845946e+00 3.00 -1.549455883e+00 -2.813242349e+00 -5.085403217e+00 3.02 -1.523555663e+00 -2.771802480e+00 -5.050834074e+00 3.04 -1.497918188e+00 -2.730297808e+00 -5.015199890e+00 3.06 -1.472554671e+00 -2.688769125e+00 -4.978566339e+00 3.08 -1.447474247e+00 -2.647258527e+00 -4.941001233e+00 3.10 -1.422684290e+00 -2.605808888e+00 -4.902572386e+00 3.12 -1.398190690e+00 -2.564463314e+00 -4.863345547e+00 3.14 -1.373998109e+00 -2.523264595e+00 -4.823382469e+00 3.16 -1.350110203e+00 -2.482254654e+00 -4.782739186e+00 3.18 -1.326529813e+00 -2.441474016e+00 -4.741464505e+00 3.20 -1.303259134e+00 -2.400961320e+00 -4.699598796e+00 3.22 -1.280299866e+00 -2.360752846e+00 -4.657173124e+00 3.24 -1.257653306e+00 -2.320881979e+00 -4.614208711e+00 3.26 -1.235320392e+00 -2.281378714e+00 -4.570716841e+00 3.28 -1.213301728e+00 -2.242269340e+00 -4.526699165e+00 3.30 -1.191597714e+00 -2.203576205e+00 -4.482148487e+00 3.32 -1.170208630e+00 -2.165317548e+00 -4.437050012e+00 3.34 -1.149134537e+00 -2.127507414e+00 -4.391383116e+00 3.36 -1.128375411e+00 -2.090155655e+00 -4.345123617e+00 3.38 -1.107931225e+00 -2.053267990e+00 -4.298246576e+00 3.40 -1.087801688e+00 -2.016846175e+00 -4.250729650e+00 3.42 -1.067986595e+00 -1.980888205e+00 -4.202556955e+00 3.44 -1.048485529e+00 -1.945388649e+00 -4.153723510e+00 3.46 -1.029297959e+00 -1.910338998e+00 -4.104240179e+00 3.48 -1.010423331e+00 -1.875728107e+00 -4.054139164e+00 3.50 -9.918606998e-01 -1.841542706e+00 -4.003480019e+00 3.52 -9.736092506e-01 -1.807767919e+00 -3.952353814e+00 3.54 -9.556675567e-01 -1.774387858e+00 -3.900863626e+00 3.56 -9.380343726e-01 -1.741386237e+00 -3.849101884e+00 3.58 -9.207077409e-01 -1.708746998e+00 -3.797149188e+00 3.60 -9.036857440e-01 -1.676454956e+00 -3.745075327e+00 3.62 -8.869659529e-01 -1.644496404e+00 -3.692940216e+00 3.64 -8.705454026e-01 -1.612859733e+00 -3.640794806e+00 3.66 -8.544213942e-01 -1.581535981e+00 -3.588681925e+00 3.68 -8.385896810e-01 -1.550519325e+00 -3.536637082e+00 3.70 -8.230468602e-01 -1.519807510e+00 -3.484689214e+00 3.72 -8.077881720e-01 -1.489402167e+00 -3.432861399e+00 3.74 -7.928083358e-01 -1.459309011e+00 -3.381171514e+00 3.76 -7.781029080e-01 -1.429537923e+00 -3.329632860e+00 3.78 -7.636651012e-01 -1.400102776e+00 -3.278254736e+00 3.80 -7.494885126e-01 -1.371021137e+00 -3.227042985e+00 3.82 -7.355676081e-01 -1.342313804e+00 -3.176000496e+00 3.84 -7.218939108e-01 -1.314004069e+00 -3.125127668e+00 3.86 -7.084594493e-01 -1.286116430e+00 -3.074422844e+00 3.88 -6.952577147e-01 -1.258675450e+00 -3.023882710e+00 3.90 -6.822799858e-01 -1.231704193e+00 -2.973502662e+00 3.92 -6.695156312e-01 -1.205221580e+00 -2.923277139e+00 3.94 -6.569567309e-01 -1.179240727e+00 -2.873199933e+00 3.96 -6.445963786e-01 -1.153765281e+00 -2.823264468e+00 3.98 -6.324227046e-01 -1.128786477e+00 -2.773464049e+00 4.00 -6.204243028e-01 -1.104279192e+00 -2.723792093e+00 4.02 -6.085933059e-01 -1.080198755e+00 -2.674242330e+00 4.04 -5.969231372e-01 -1.056494803e+00 -2.624808980e+00 4.06 -5.854038789e-01 -1.033125812e+00 -2.575486918e+00 4.08 -5.740188952e-01 -1.010059617e+00 -2.526271806e+00 4.10 -5.627611191e-01 -9.872727096e-01 -2.477160215e+00 4.12 -5.516253797e-01 -9.647472091e-01 -2.428149722e+00 4.14 -5.406078364e-01 -9.424734496e-01 -2.379238995e+00 4.16 -5.297001249e-01 -9.204439875e-01 -2.330427860e+00 4.18 -5.188751181e-01 -8.986576269e-01 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