# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2017--Smirnova-D-E-Starikov-S-V--Zr-Nb # implementation = 2017--Smirnova-D-E--Zr-Nb--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 Nb Nb Nb Zr Zr Zr 0.02 8.277639482e+28 1.127452590e+02 3.564722163e+02 0.04 4.234129067e+28 1.071238383e+02 3.386167673e+02 0.06 2.165817151e+28 1.017640030e+02 3.216316051e+02 0.08 1.107847651e+28 9.665373822e+01 3.054743825e+02 0.10 5.666808558e+27 9.178158862e+01 2.901048105e+02 0.12 2.898657276e+27 8.713663265e+01 2.754845669e+02 0.14 1.482706626e+27 8.270845801e+01 2.615771893e+02 0.16 7.584268300e+26 7.848713818e+01 2.483479942e+02 0.18 3.879466716e+26 7.446320996e+01 2.357639752e+02 0.20 1.984405072e+26 7.062765203e+01 2.237937372e+02 0.22 1.015053144e+26 6.697186462e+01 2.124074123e+02 0.24 5.192151108e+25 6.348765008e+01 2.015765902e+02 0.26 2.655862783e+25 6.016719424e+01 1.912742389e+02 0.28 1.358513285e+25 5.700304877e+01 1.814746465e+02 0.30 6.949000733e+24 5.398811420e+01 1.721533518e+02 0.32 3.554519888e+24 5.111562388e+01 1.632870835e+02 0.34 1.818190022e+24 4.837912857e+01 1.548537052e+02 0.36 9.300311385e+23 4.577248173e+01 1.468321584e+02 0.38 4.757249671e+23 4.328982554e+01 1.392024087e+02 0.40 2.433405948e+23 4.092557753e+01 1.319453980e+02 0.42 1.244723591e+23 3.867441784e+01 1.250429961e+02 0.44 6.366945163e+22 3.653127701e+01 1.184779540e+02 0.46 3.256788375e+22 3.449132439e+01 1.122338667e+02 0.48 1.665897113e+22 3.254995701e+01 1.062951226e+02 0.50 8.521314166e+21 3.070278906e+01 1.006468747e+02 0.52 4.358777925e+21 2.894564173e+01 9.527499542e+01 0.54 2.229580410e+21 2.727453355e+01 9.016604786e+01 0.56 1.140464524e+21 2.568567124e+01 8.530724813e+01 0.58 5.833648199e+20 2.417544084e+01 8.068643535e+01 0.60 2.983997026e+20 2.274039937e+01 7.629203830e+01 0.62 1.526359191e+20 2.137726676e+01 7.211305110e+01 0.64 7.807560917e+19 2.008291821e+01 6.813900494e+01 0.66 3.993685775e+19 1.885437688e+01 6.435993956e+01 0.68 2.042829105e+19 1.768880684e+01 6.076637813e+01 0.70 1.044937604e+19 1.658350645e+01 5.734930785e+01 0.72 5.345015636e+18 1.553590195e+01 5.410015149e+01 0.74 2.734056861e+18 1.454354133e+01 5.101075167e+01 0.76 1.398510379e+18 1.360408851e+01 4.807334841e+01 0.78 7.153588866e+17 1.271531776e+01 4.528055873e+01 0.80 3.659169921e+17 1.187510835e+01 4.262535910e+01 0.82 1.871721304e+17 1.108143947e+01 4.010106722e+01 0.84 9.574130786e+16 1.033238528e+01 3.770132745e+01 0.86 4.897310057e+16 9.626110313e+00 3.542013641e+01 0.88 2.505048708e+16 8.960864927e+00 3.325186253e+01 0.90 1.281370776e+16 8.334981058e+00 3.119115900e+01 0.92 6.554401198e+15 7.746868096e+00 2.923294391e+01 0.94 3.352673263e+15 7.195008953e+00 2.737239351e+01 0.96 1.714943327e+15 6.677956286e+00 2.560492182e+01 0.98 8.772198242e+14 6.194328883e+00 2.392616985e+01 1.00 4.487109717e+14 5.742808192e+00 2.233200369e+01 1.02 2.295222895e+14 5.322134988e+00 2.081848888e+01 1.04 1.174041295e+14 4.931106177e+00 1.938189524e+01 1.06 6.005401566e+13 4.568571727e+00 1.801867688e+01 1.08 3.071852493e+13 4.233431713e+00 1.672546760e+01 1.10 1.571297826e+13 3.924633482e+00 1.549906904e+01 1.12 8.037425781e+12 3.641168924e+00 1.433644894e+01 1.14 4.111266806e+12 3.382071843e+00 1.323472629e+01 1.16 2.102974593e+12 3.146415430e+00 1.219116258e+01 1.18 1.075702450e+12 2.918057280e+00 1.120316609e+01 1.20 5.502380024e+11 2.654567921e+00 1.026827115e+01 1.22 2.814551929e+11 2.412314360e+00 9.384142324e+00 1.24 1.439685703e+11 2.190802629e+00 8.548562573e+00 1.26 7.364204006e+10 1.989568253e+00 7.759427393e+00 1.28 3.766900875e+10 1.808172060e+00 7.014742536e+00 1.30 1.926827633e+10 1.646199100e+00 6.312615192e+00 1.32 9.856014967e+09 1.502984210e+00 5.651254061e+00 1.34 5.041496482e+09 1.289720518e+00 5.028957069e+00 1.36 2.578800855e+09 9.842502966e-01 4.444112898e+00 1.38 1.319096175e+09 6.914574289e-01 3.895195796e+00 1.40 6.747377463e+08 4.116133289e-01 3.380757841e+00 1.42 3.451382716e+08 1.442464472e-01 2.899430323e+00 1.44 1.765433664e+08 -1.110923667e-01 2.449915549e+00 1.46 9.030462933e+07 -3.548278506e-01 2.030985680e+00 1.48 4.619219170e+07 -5.873736717e-01 1.641477008e+00 1.50 2.362798127e+07 -8.091868609e-01 1.280291123e+00 1.52 1.208605866e+07 -1.020737633e+00 9.463878284e-01 1.54 6.182198684e+06 -1.222474287e+00 6.387834512e-01 1.56 3.162284377e+06 -1.414829073e+00 3.564975629e-01 1.58 1.617550195e+06 -1.598216958e+00 9.836049457e-02 1.60 8.273959303e+05 -1.773036943e+00 -1.368316931e-01 1.62 4.232206482e+05 -1.939663436e+00 -3.502255266e-01 1.64 2.164788721e+05 -2.098337627e+00 -5.429330312e-01 1.66 1.107271540e+05 -2.249189070e+00 -7.160197397e-01 1.68 5.663356975e+04 -2.392331865e+00 -8.705096687e-01 1.70 2.896391602e+04 -2.527865893e+00 -1.007394499e+00 1.72 1.481046367e+04 -2.655878972e+00 -1.127622115e+00 1.74 7.570738350e+03 -2.776445904e+00 -1.232113750e+00 1.76 3.867501043e+03 -2.889628366e+00 -1.321751566e+00 1.78 1.973234592e+03 -2.995367065e+00 -1.397390970e+00 1.80 1.004284883e+03 -3.093437584e+00 -1.459855817e+00 1.82 5.086533651e+02 -3.183593589e+00 -1.509942311e+00 1.84 2.551411346e+02 -3.265577642e+00 -1.548419867e+00 1.86 1.254903499e+02 -3.339123744e+00 -1.576029911e+00 1.88 5.921521673e+01 -3.403958211e+00 -1.593495628e+00 1.90 2.538265693e+01 -3.459796575e+00 -1.601510301e+00 1.92 8.177240613e+00 -3.506501961e+00 -1.600750271e+00 1.94 -4.828278087e-01 -3.544319287e+00 -1.591867276e+00 1.96 -4.722762702e+00 -3.573543214e+00 -1.575496784e+00 1.98 -6.643354898e+00 -3.594463493e+00 -1.552254480e+00 2.00 -7.317473572e+00 -3.607124026e+00 -1.523154467e+00 2.02 -7.145944981e+00 -3.615258118e+00 -1.485505012e+00 2.04 -6.621157647e+00 -3.615906736e+00 -1.454361183e+00 2.06 -5.783536109e+00 -3.610878089e+00 -1.425006257e+00 2.08 -4.707248726e+00 -3.594980795e+00 -1.397831085e+00 2.10 -3.438561588e+00 -3.563119390e+00 -1.373184201e+00 2.12 -2.025296595e+00 -3.511522363e+00 -1.351359594e+00 2.14 -5.010451930e-01 -3.437999340e+00 -1.332590070e+00 2.16 7.274910435e-02 -3.342122438e+00 -1.317046963e+00 2.18 4.951871102e-02 -3.225331152e+00 -1.304828986e+00 2.20 2.606082261e-02 -3.090936097e+00 -1.295965580e+00 2.22 2.176311846e-03 -2.944699930e+00 -1.290426852e+00 2.24 -2.214150461e-02 -2.797291762e+00 -1.288113880e+00 2.26 -4.703411032e-02 -2.658992345e+00 -1.288843229e+00 2.28 -7.235005325e-02 -2.534977162e+00 -1.292210776e+00 2.30 -9.783891210e-02 -2.426931576e+00 -1.297751330e+00 2.32 -1.232532516e-01 -2.334904858e+00 -1.305001659e+00 2.34 -1.483479477e-01 -2.257861438e+00 -1.313531165e+00 2.36 -1.728793834e-01 -2.194069878e+00 -1.322954049e+00 2.38 -1.966039295e-01 -2.141349927e+00 -1.332928780e+00 2.40 -2.192766823e-01 -2.097255701e+00 -1.343154379e+00 2.42 -2.406491351e-01 -2.059200878e+00 -1.353363262e+00 2.44 -2.604679962e-01 -2.024517604e+00 -1.363315314e+00 2.46 -2.784723031e-01 -1.990511731e+00 -1.372794728e+00 2.48 -2.943846383e-01 -1.954509953e+00 -1.381608317e+00 2.50 -3.078783947e-01 -1.913919201e+00 -1.389560051e+00 2.52 -3.188587076e-01 -1.867760101e+00 -1.397054173e+00 2.54 -3.275265191e-01 -1.816859506e+00 -1.403748850e+00 2.56 -3.340917439e-01 -1.762149752e+00 -1.409767635e+00 2.58 -3.387594978e-01 -1.704555294e+00 -1.415006545e+00 2.60 -3.417317956e-01 -1.644983177e+00 -1.419362486e+00 2.62 -3.432099241e-01 -1.584318709e+00 -1.422731562e+00 2.64 -3.433967189e-01 -1.523411162e+00 -1.425010012e+00 2.66 -3.424985870e-01 -1.463066793e+00 -1.426093288e+00 2.68 -3.407273712e-01 -1.404040760e+00 -1.425878624e+00 2.70 -3.383024044e-01 -1.347025366e+00 -1.424262500e+00 2.72 -3.354516680e-01 -1.292642731e+00 -1.421144378e+00 2.74 -3.324136353e-01 -1.241352960e+00 -1.416424123e+00 2.76 -3.293666217e-01 -1.193368114e+00 -1.410054597e+00 2.78 -3.262833475e-01 -1.148461133e+00 -1.402145462e+00 2.80 -3.231078167e-01 -1.106349503e+00 -1.392832331e+00 2.82 -3.197974343e-01 -1.066784488e+00 -1.382249471e+00 2.84 -3.163223874e-01 -1.029546422e+00 -1.370528454e+00 2.86 -3.126651279e-01 -9.944436897e-01 -1.357800015e+00 2.88 -3.088196090e-01 -9.613099851e-01 -1.344193140e+00 2.90 -3.047892353e-01 -9.300026528e-01 -1.329837328e+00 2.92 -3.005851588e-01 -9.003992063e-01 -1.314861150e+00 2.94 -2.962226941e-01 -8.723956781e-01 -1.299393728e+00 2.96 -2.917087552e-01 -8.458920519e-01 -1.283574418e+00 2.98 -2.870315446e-01 -8.207873158e-01 -1.267551309e+00 3.00 -2.821727557e-01 -7.969930732e-01 -1.251459296e+00 3.02 -2.771582746e-01 -7.744931394e-01 -1.235321298e+00 3.04 -2.720339269e-01 -7.533093758e-01 -1.219101449e+00 3.06 -2.668374279e-01 -7.334646928e-01 -1.202765319e+00 3.08 -2.615994172e-01 -7.149841844e-01 -1.186280373e+00 3.10 -2.563451136e-01 -6.978949039e-01 -1.169616254e+00 3.12 -2.510953457e-01 -6.822276299e-01 -1.152743737e+00 3.14 -2.458676990e-01 -6.680156248e-01 -1.135635883e+00 3.16 -2.406778397e-01 -6.552967978e-01 -1.118266831e+00 3.18 -2.355405891e-01 -6.441134855e-01 -1.100611494e+00 3.20 -2.304709946e-01 -6.345130093e-01 -1.082647056e+00 3.22 -2.254851109e-01 -6.265487482e-01 -1.064350571e+00 3.24 -2.206002973e-01 -6.202776629e-01 -1.045700999e+00 3.26 -2.158053094e-01 -6.156367934e-01 -1.026688652e+00 3.28 -2.110502171e-01 -6.123996803e-01 -1.007320645e+00 3.30 -2.062859014e-01 -6.103335138e-01 -9.876046780e-01 3.32 -2.014670601e-01 -6.092087499e-01 -9.675476162e-01 3.34 -1.965522714e-01 -6.087979034e-01 -9.471554331e-01 3.36 -1.915041087e-01 -6.088745917e-01 -9.264324432e-01 3.38 -1.862885586e-01 -6.092118513e-01 -9.053817452e-01 3.40 -1.808747611e-01 -6.095818677e-01 -8.840047630e-01 3.42 -1.752361580e-01 -6.097513874e-01 -8.623021218e-01 3.44 -1.693525423e-01 -6.094721983e-01 -8.402813883e-01 3.46 -1.632023600e-01 -6.084911917e-01 -8.179492618e-01 3.48 -1.567619513e-01 -6.065523954e-01 -7.953108377e-01 3.50 -1.500153684e-01 -6.034366418e-01 -7.723935725e-01 3.52 -1.429801944e-01 -5.990624575e-01 -7.493061427e-01 3.54 -1.356804873e-01 -5.933813480e-01 -7.261732990e-01 3.56 -1.281390405e-01 -5.863470486e-01 -7.031196025e-01 3.58 -1.203776785e-01 -5.779160974e-01 -6.802676374e-01 3.60 -1.124173833e-01 -5.680474187e-01 -6.577406184e-01 3.62 -1.042784294e-01 -5.567038608e-01 -6.356619726e-01 3.64 -9.598054548e-02 -5.438511081e-01 -6.141553281e-01 3.66 -8.754338319e-02 -5.294594348e-01 -5.933466255e-01 3.68 -7.898608909e-02 -5.135024677e-01 -5.733627134e-01 3.70 -7.032778860e-02 -4.959587029e-01 -5.543337881e-01 3.72 -6.158767176e-02 -4.768107333e-01 -5.363918839e-01 3.74 -5.278680425e-02 -4.560590977e-01 -5.196598895e-01 3.76 -4.396634228e-02 -4.338557157e-01 -5.041103638e-01 3.78 -3.518028677e-02 -4.104418874e-01 -4.896277612e-01 3.80 -2.648276776e-02 -3.860556483e-01 -4.760995354e-01 3.82 -1.792788739e-02 -3.609287017e-01 -4.634190082e-01 3.84 -9.569612707e-03 -3.352849585e-01 -4.514833920e-01 3.86 -1.461674151e-03 -3.093408456e-01 -4.401943718e-01 3.88 6.344496921e-03 -2.833038012e-01 -4.294534342e-01 3.90 1.380990838e-02 -2.573679064e-01 -4.191389904e-01 3.92 2.090082367e-02 -2.317175376e-01 -4.091180396e-01 3.94 2.758288901e-02 -2.065301790e-01 -3.992562478e-01 3.96 3.382126026e-02 -1.819765080e-01 -3.894181079e-01 3.98 3.958037999e-02 -1.582205788e-01 -3.794679442e-01 4.00 4.484197022e-02 -1.353936060e-01 -3.693324821e-01 4.02 4.961551419e-02 -1.135768674e-01 -3.590368282e-01 4.04 5.391153186e-02 -9.284619897e-02 -3.486135239e-01 4.06 5.773901217e-02 -7.327545948e-02 -3.380935844e-01 4.08 6.110521346e-02 -5.493825785e-02 -3.275064516e-01 4.10 6.401558632e-02 -3.790851476e-02 -3.168810164e-01 4.12 6.647372208e-02 -2.226127290e-02 -3.062444036e-01 4.14 6.848126445e-02 -8.073373883e-03 -2.956237989e-01 4.16 7.003796761e-02 4.560400060e-03 -2.850449387e-01 4.18 7.114164765e-02 1.569686582e-02 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