# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2007--Mendelev-M-I-Sordelet-D-J-Kramer-M-J--Cu-Zr # implementation = 2007--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 1.598070648e+03 1.977973232e+03 0.54 1.160811274e+03 1.420267397e+03 1.753436922e+03 0.56 1.037238633e+03 1.265349071e+03 1.558211864e+03 0.58 9.289569535e+02 1.129900500e+03 1.387877769e+03 0.60 8.337673779e+02 1.011089972e+03 1.238776564e+03 0.62 7.498335080e+02 9.065572691e+02 1.107864714e+03 0.64 6.756142422e+02 8.143253986e+02 9.925971148e+02 0.66 6.098103693e+02 7.327305603e+02 8.908352082e+02 0.68 5.513217768e+02 6.603662455e+02 8.007738219e+02 0.70 4.992130901e+02 5.960384153e+02 7.208825962e+02 0.72 4.526858251e+02 5.387292547e+02 6.498588183e+02 0.74 4.110557889e+02 4.875678697e+02 5.865892097e+02 0.76 3.737345915e+02 4.418063098e+02 5.301188854e+02 0.78 3.402145027e+02 4.007999958e+02 4.796259489e+02 0.80 3.100559437e+02 3.639916008e+02 4.344006122e+02 0.82 2.828771503e+02 3.308977080e+02 3.938279974e+02 0.84 2.583455855e+02 3.010977792e+02 3.573738550e+02 0.86 2.361707657e+02 2.742249322e+02 3.245726848e+02 0.88 2.160982576e+02 2.499582337e+02 2.950178242e+02 0.90 1.979046349e+02 2.280162437e+02 2.683531086e+02 0.92 1.813932044e+02 2.081515450e+02 2.442658670e+02 0.94 1.663904248e+02 1.901461384e+02 2.224809988e+02 0.96 1.527428274e+02 1.738075342e+02 2.027559265e+02 0.98 1.403144133e+02 1.589654146e+02 1.848763514e+02 1.00 1.289844250e+02 1.454687941e+02 1.686525622e+02 1.02 1.185987505e+02 1.330266913e+02 1.539764086e+02 1.04 1.090238810e+02 1.214233055e+02 1.407372169e+02 1.06 1.001868358e+02 1.106301735e+02 1.287747046e+02 1.08 9.202262822e+01 1.006153972e+02 1.179483497e+02 1.10 8.447329264e+01 9.134448293e+01 1.081347487e+02 1.12 7.748703923e+01 8.278110374e+01 9.922535039e+01 1.14 7.101751601e+01 7.488777462e+01 9.112451244e+01 1.16 6.502316349e+01 6.762644278e+01 8.374783001e+01 1.18 5.946664899e+01 6.095899581e+01 7.702069748e+01 1.20 5.431437027e+01 5.484769207e+01 7.087706799e+01 1.22 4.953601891e+01 4.925551884e+01 6.525838198e+01 1.24 4.510419595e+01 4.414648387e+01 6.011264018e+01 1.26 4.099407298e+01 3.948584658e+01 5.539360043e+01 1.28 3.718309306e+01 3.524029525e+01 5.106008040e+01 1.30 3.365070650e+01 3.137807648e+01 4.707535174e+01 1.32 3.037813752e+01 2.786908286e+01 4.340661241e+01 1.34 2.734817799e+01 2.468490493e+01 4.002452677e+01 1.36 2.454500537e+01 2.179885254e+01 3.690282394e+01 1.38 2.195402199e+01 1.918595075e+01 3.401794652e+01 1.40 1.956171355e+01 1.682291493e+01 3.134874314e+01 1.42 1.735552470e+01 1.468810895e+01 2.887619866e+01 1.44 1.532374995e+01 1.276149025e+01 2.658319729e+01 1.46 1.345543846e+01 1.102451661e+01 2.445431436e+01 1.48 1.174031123e+01 9.459839644e+00 2.247563278e+01 1.50 1.016868940e+01 8.051100692e+00 2.063458136e+01 1.52 8.731432775e+00 6.783445758e+00 1.891979192e+01 1.54 7.419887252e+00 5.644089265e+00 1.732097303e+01 1.56 6.225840439e+00 4.621293326e+00 1.582879815e+01 1.58 5.141484467e+00 3.704235725e+00 1.443480658e+01 1.60 4.159385220e+00 2.883129480e+00 1.313131542e+01 1.62 3.272457198e+00 2.149097362e+00 1.191134137e+01 1.64 2.473943267e+00 1.493983364e+00 1.076853117e+01 1.66 1.757398639e+00 9.102745346e-01 9.697099547e+00 1.68 1.116678389e+00 3.910600297e-01 8.691773904e+00 1.70 5.459279007e-01 -7.000815948e-02 7.747744882e+00 1.72 3.957567574e-02 -4.787487063e-01 6.860622144e+00 1.74 -4.076720584e-01 -8.404276550e-01 6.026394757e+00 1.76 -8.008354365e-01 -1.159732906e+00 5.241395680e+00 1.78 -1.144664181e+00 -1.440823190e+00 4.502269849e+00 1.80 -1.443640037e+00 -1.687382208e+00 3.805945489e+00 1.82 -1.689200871e+00 -1.907726124e+00 3.149608283e+00 1.84 -1.878440463e+00 -2.108867988e+00 2.530678069e+00 1.86 -2.022564543e+00 -2.292122261e+00 1.946787801e+00 1.88 -2.130907371e+00 -2.458721372e+00 1.395764528e+00 1.90 -2.211179212e+00 -2.609829364e+00 8.756121629e-01 1.92 -2.269689309e+00 -2.746544182e+00 3.844958599e-01 1.94 -2.311546234e+00 -2.869899863e+00 -7.927217726e-02 1.96 -2.340836960e+00 -2.980868771e+00 -5.172455998e-01 1.98 -2.360786418e+00 -3.080363900e+00 -9.308556636e-01 2.00 -2.373898655e+00 -3.169240951e+00 -1.321421955e+00 2.02 -2.382081193e+00 -3.248298470e+00 -1.690162182e+00 2.04 -2.386753768e+00 -3.318278734e+00 -2.038201124e+00 2.06 -2.388942793e+00 -3.379870834e+00 -2.366578836e+00 2.08 -2.389362739e+00 -3.433713816e+00 -2.676258164e+00 2.10 -2.388485617e+00 -3.480399685e+00 -2.968131643e+00 2.12 -2.386599628e+00 -3.520476282e+00 -3.243027835e+00 2.14 -2.383858069e+00 -3.554450046e+00 -3.501717151e+00 2.16 -2.380319614e+00 -3.582788630e+00 -3.744917209e+00 2.18 -2.375980756e+00 -3.605923425e+00 -3.973297769e+00 2.20 -2.370801376e+00 -3.624251952e+00 -4.187485256e+00 2.22 -2.364724466e+00 -3.638140153e+00 -4.388066946e+00 2.24 -2.357690570e+00 -3.647924555e+00 -4.575594790e+00 2.26 -2.349647830e+00 -3.653914353e+00 -4.750588947e+00 2.28 -2.340558453e+00 -3.656393364e+00 -4.913541011e+00 2.30 -2.330401963e+00 -3.655621908e+00 -5.064916454e+00 2.32 -2.319176130e+00 -3.651838563e+00 -5.195348689e+00 2.34 -2.306896061e+00 -3.645261856e+00 -5.298475955e+00 2.36 -2.293591846e+00 -3.636091843e+00 -5.378768982e+00 2.38 -2.279305349e+00 -3.624511599e+00 -5.440096279e+00 2.40 -2.264086442e+00 -3.610688647e+00 -5.485785615e+00 2.42 -2.247989213e+00 -3.594776272e+00 -5.518680675e+00 2.44 -2.231068145e+00 -3.576914781e+00 -5.541193550e+00 2.46 -2.213374763e+00 -3.557232675e+00 -5.555353273e+00 2.48 -2.194955053e+00 -3.535847747e+00 -5.562850580e+00 2.50 -2.175847359e+00 -3.512868116e+00 -5.565079071e+00 2.52 -2.156081477e+00 -3.488393178e+00 -5.563172950e+00 2.54 -2.135678368e+00 -3.462514505e+00 -5.558041511e+00 2.56 -2.114650993e+00 -3.435316675e+00 -5.550400560e+00 2.58 -2.093005927e+00 -3.406878039e+00 -5.540800892e+00 2.60 -2.070745699e+00 -3.377271429e+00 -5.529654042e+00 2.62 -2.047871810e+00 -3.346564816e+00 -5.517255425e+00 2.64 -2.024388092e+00 -3.314821910e+00 -5.503805012e+00 2.66 -2.000304298e+00 -3.282102701e+00 -5.489425742e+00 2.68 -1.975639405e+00 -3.248463965e+00 -5.474179753e+00 2.70 -1.950424529e+00 -3.213959716e+00 -5.458082622e+00 2.72 -1.924704821e+00 -3.178641612e+00 -5.441115723e+00 2.74 -1.898540111e+00 -3.142559318e+00 -5.423236845e+00 2.76 -1.872003461e+00 -3.105760834e+00 -5.404389209e+00 2.78 -1.845177481e+00 -3.068292782e+00 -5.384508996e+00 2.80 -1.818147468e+00 -3.030200656e+00 -5.363531514e+00 2.82 -1.790991529e+00 -2.991529036e+00 -5.341396126e+00 2.84 -1.763776062e+00 -2.952321764e+00 -5.318050058e+00 2.86 -1.736558820e+00 -2.912622084e+00 -5.293451178e+00 2.88 -1.709390124e+00 -2.872472767e+00 -5.267569872e+00 2.90 -1.682313598e+00 -2.831916210e+00 -5.240390118e+00 2.92 -1.655366861e+00 -2.790994504e+00 -5.211909851e+00 2.94 -1.628582208e+00 -2.749749499e+00 -5.182140713e+00 2.96 -1.601987219e+00 -2.708222813e+00 -5.151107298e+00 2.98 -1.575605227e+00 -2.666455863e+00 -5.118845946e+00 3.00 -1.549455880e+00 -2.624489846e+00 -5.085403217e+00 3.02 -1.523555676e+00 -2.582365726e+00 -5.050834073e+00 3.04 -1.497918202e+00 -2.540124191e+00 -5.015199890e+00 3.06 -1.472554667e+00 -2.497805607e+00 -4.978566339e+00 3.08 -1.447474272e+00 -2.455449959e+00 -4.941001233e+00 3.10 -1.422684286e+00 -2.413096783e+00 -4.902572386e+00 3.12 -1.398190718e+00 -2.370785088e+00 -4.863345547e+00 3.14 -1.373998124e+00 -2.328553270e+00 -4.823382468e+00 3.16 -1.350110228e+00 -2.286439028e+00 -4.782739186e+00 3.18 -1.326529835e+00 -2.244479269e+00 -4.741464505e+00 3.20 -1.303259151e+00 -2.202710020e+00 -4.699598797e+00 3.22 -1.280299897e+00 -2.161166312e+00 -4.657173124e+00 3.24 -1.257653347e+00 -2.119882090e+00 -4.614208711e+00 3.26 -1.235320410e+00 -2.078890046e+00 -4.570716841e+00 3.28 -1.213301785e+00 -2.038221571e+00 -4.526699165e+00 3.30 -1.191597711e+00 -1.997906609e+00 -4.482148487e+00 3.32 -1.170208729e+00 -1.957973605e+00 -4.437050012e+00 3.34 -1.149134502e+00 -1.918449409e+00 -4.391383116e+00 3.36 -1.128375538e+00 -1.879359200e+00 -4.345123617e+00 3.38 -1.107931269e+00 -1.840726406e+00 -4.298246576e+00 3.40 -1.087801690e+00 -1.802572654e+00 -4.250729650e+00 3.42 -1.067986780e+00 -1.764917720e+00 -4.202556955e+00 3.44 -1.048485496e+00 -1.727779479e+00 -4.153723510e+00 3.46 -1.029298067e+00 -1.691173882e+00 -4.104240178e+00 3.48 -1.010423549e+00 -1.655114931e+00 -4.054139164e+00 3.50 -9.918606401e-01 -1.619614681e+00 -4.003480019e+00 3.52 -9.736093570e-01 -1.584683235e+00 -3.952353814e+00 3.54 -9.556679399e-01 -1.550328778e+00 -3.900863626e+00 3.56 -9.380342625e-01 -1.516557608e+00 -3.849101884e+00 3.58 -9.207076883e-01 -1.483374221e+00 -3.797149188e+00 3.60 -9.036863007e-01 -1.450781334e+00 -3.745075327e+00 3.62 -8.869660852e-01 -1.418779952e+00 -3.692940216e+00 3.64 -8.705450115e-01 -1.387369504e+00 -3.640794806e+00 3.66 -8.544216956e-01 -1.356548084e+00 -3.588681925e+00 3.68 -8.385905975e-01 -1.326312369e+00 -3.536637082e+00 3.70 -8.230467379e-01 -1.296657788e+00 -3.484689214e+00 3.72 -8.077870136e-01 -1.267579101e+00 -3.432861399e+00 3.74 -7.928089369e-01 -1.239069952e+00 -3.381171514e+00 3.76 -7.781042301e-01 -1.211123566e+00 -3.329632860e+00 3.78 -7.636650372e-01 -1.183733008e+00 -3.278254736e+00 3.80 -7.494866458e-01 -1.156890803e+00 -3.227042985e+00 3.82 -7.355651126e-01 -1.130590440e+00 -3.176000496e+00 3.84 -7.218955036e-01 -1.104824946e+00 -3.125127667e+00 3.86 -7.084618487e-01 -1.079589315e+00 -3.074422843e+00 3.88 -6.952558735e-01 -1.054878540e+00 -3.023882710e+00 3.90 -6.822723778e-01 -1.030690164e+00 -2.973502661e+00 3.92 -6.695068172e-01 -1.007023153e+00 -2.923277139e+00 3.94 -6.569551264e-01 -9.838783532e-01 -2.873199933e+00 3.96 -6.446010291e-01 -9.612612105e-01 -2.823264468e+00 3.98 -6.324181313e-01 -9.391774525e-01 -2.773464049e+00 4.00 -6.204043029e-01 -9.176390388e-01 -2.723792094e+00 4.02 -6.085581632e-01 -8.966610869e-01 -2.674242329e+00 4.04 -5.968784303e-01 -8.762504090e-01 -2.624808980e+00 4.06 -5.853638762e-01 -8.564048534e-01 -2.575486917e+00 4.08 -5.740133007e-01 -8.371110298e-01 -2.526271806e+00 4.10 -5.626789778e-01 -8.183424717e-01 -2.477160215e+00 4.12 -5.512329762e-01 -8.000712560e-01 -2.428149722e+00 4.14 -5.398011289e-01 -7.822672223e-01 -2.379238995e+00 4.16 -5.284891539e-01 -7.648900876e-01 -2.330427860e+00 4.18 -5.173833653e-01 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