# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2017--Kim-K-H-Lee-B-J--Mg-Pb # implementation = 2018--Jang-H-S--Mg-Pb--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 Mg Mg Mg Pb Pb Pb 0.02 2.888691025e+02 3.195218172e+02 1.172433316e+03 0.04 2.768394410e+02 3.059674403e+02 1.122077041e+03 0.06 2.652922638e+02 2.929466840e+02 1.073803282e+03 0.08 2.542087332e+02 2.804400694e+02 1.027528014e+03 0.10 2.435707309e+02 2.684287579e+02 9.831705462e+02 0.12 2.333608312e+02 2.568945346e+02 9.406533881e+02 0.14 2.235622752e+02 2.458197906e+02 8.999021268e+02 0.16 2.141589451e+02 2.351875064e+02 8.608453053e+02 0.18 2.051353410e+02 2.249812359e+02 8.234143069e+02 0.20 1.964765571e+02 2.151850894e+02 7.875432433e+02 0.22 1.881682595e+02 2.057837181e+02 7.531688480e+02 0.24 1.801966648e+02 1.967622981e+02 7.202303732e+02 0.26 1.725485191e+02 1.881065155e+02 6.886694909e+02 0.28 1.652110786e+02 1.798025507e+02 6.584301975e+02 0.30 1.581720895e+02 1.718370638e+02 6.294587230e+02 0.32 1.514197703e+02 1.641971804e+02 6.017034426e+02 0.34 1.449427935e+02 1.568704771e+02 5.751147927e+02 0.36 1.387302689e+02 1.498449676e+02 5.496451896e+02 0.38 1.327717263e+02 1.431090893e+02 5.252489515e+02 0.40 1.270571005e+02 1.366516902e+02 5.018822235e+02 0.42 1.215767152e+02 1.304620155e+02 4.795029059e+02 0.44 1.163212689e+02 1.245296954e+02 4.580705848e+02 0.46 1.112818202e+02 1.188447327e+02 4.375464654e+02 0.48 1.064497744e+02 1.133974909e+02 4.178933086e+02 0.50 1.018168700e+02 1.081786821e+02 3.990753689e+02 0.52 9.737516680e+01 1.031793561e+02 3.810583361e+02 0.54 9.311703270e+01 9.839088931e+01 3.638092781e+02 0.56 8.903513267e+01 9.380497349e+01 3.472965866e+02 0.58 8.512241718e+01 8.941360579e+01 3.314899246e+02 0.60 8.137211134e+01 8.520907832e+01 3.163601761e+02 0.62 7.777770445e+01 8.118396829e+01 3.018793982e+02 0.64 7.433293991e+01 7.733112835e+01 2.880207738e+02 0.66 7.103180550e+01 7.364367728e+01 2.747585675e+02 0.68 6.786852407e+01 7.011499091e+01 2.620680829e+02 0.70 6.483754453e+01 6.673869328e+01 2.499256209e+02 0.72 6.193353320e+01 6.350864812e+01 2.383084401e+02 0.74 5.915136548e+01 6.041895053e+01 2.271947193e+02 0.76 5.648611785e+01 5.746391897e+01 2.165635204e+02 0.78 5.393306014e+01 5.463808739e+01 2.063947535e+02 0.80 5.148764814e+01 5.193619777e+01 1.966691433e+02 0.82 4.914551640e+01 4.935319272e+01 1.873681961e+02 0.84 4.690247144e+01 4.688420838e+01 1.784741696e+02 0.86 4.475448504e+01 4.452456761e+01 1.699700421e+02 0.88 4.269768798e+01 4.226977326e+01 1.618394841e+02 0.90 4.072836382e+01 4.011550178e+01 1.540668308e+02 0.92 3.884294308e+01 3.805759695e+01 1.466370554e+02 0.94 3.703799754e+01 3.609206386e+01 1.395357438e+02 0.96 3.531023479e+01 3.421506307e+01 1.327490698e+02 0.98 3.365649301e+01 3.242290494e+01 1.262637718e+02 1.00 3.207373587e+01 3.071204423e+01 1.200671303e+02 1.02 3.055904771e+01 2.907907472e+01 1.141469461e+02 1.04 2.910962888e+01 2.752072420e+01 1.084915192e+02 1.06 2.772279122e+01 2.603384948e+01 1.030896294e+02 1.08 2.639595374e+01 2.461543165e+01 9.793051623e+01 1.10 2.512663849e+01 2.326257146e+01 9.300386131e+01 1.12 2.391246652e+01 2.197248485e+01 8.829977010e+01 1.14 2.275115406e+01 2.074249870e+01 8.380875498e+01 1.16 2.164050881e+01 1.957004665e+01 7.952171894e+01 1.18 2.057842639e+01 1.845266508e+01 7.542993980e+01 1.20 1.956288692e+01 1.738798929e+01 7.152505515e+01 1.22 1.859195168e+01 1.637374969e+01 6.779904783e+01 1.24 1.766376004e+01 1.540776829e+01 6.424423204e+01 1.26 1.677652630e+01 1.448795514e+01 6.085323992e+01 1.28 1.592853687e+01 1.361230504e+01 5.761900875e+01 1.30 1.511814735e+01 1.277889425e+01 5.453476860e+01 1.32 1.434377993e+01 1.198587741e+01 5.159403051e+01 1.34 1.360392068e+01 1.123148452e+01 4.879057508e+01 1.36 1.289711712e+01 1.051401804e+01 4.611844159e+01 1.38 1.222197578e+01 9.831850067e+00 4.357191750e+01 1.40 1.157715988e+01 9.183419686e+00 4.114552838e+01 1.42 1.096138711e+01 8.567230335e+00 3.883402826e+01 1.44 1.037342751e+01 7.981847316e+00 3.663239032e+01 1.46 9.812101350e+00 7.425895378e+00 3.453579802e+01 1.48 9.276277210e+00 6.898056393e+00 3.253963650e+01 1.50 8.764870036e+00 6.397067119e+00 3.063948439e+01 1.52 8.276839322e+00 5.921717038e+00 2.883110595e+01 1.54 7.811187344e+00 5.470846285e+00 2.711044344e+01 1.56 7.366957462e+00 5.043343645e+00 2.547360990e+01 1.58 6.943232491e+00 4.638144624e+00 2.391688215e+01 1.60 6.539133130e+00 4.254229602e+00 2.243669409e+01 1.62 6.153816453e+00 3.890622039e+00 2.102963031e+01 1.64 5.786474457e+00 3.546386768e+00 1.969241985e+01 1.66 5.436332667e+00 3.220628331e+00 1.842193035e+01 1.68 5.102648786e+00 2.912489397e+00 1.721516230e+01 1.70 4.784711409e+00 2.621149224e+00 1.606924362e+01 1.72 4.481838775e+00 2.345822194e+00 1.498142441e+01 1.74 4.193377568e+00 2.085756389e+00 1.394907193e+01 1.76 3.918701771e+00 1.840232234e+00 1.296966575e+01 1.78 3.657211552e+00 1.608561185e+00 1.204079316e+01 1.80 3.408332201e+00 1.390084467e+00 1.116014468e+01 1.82 3.171513104e+00 1.184171866e+00 1.032550985e+01 1.84 2.946226756e+00 9.902205619e-01 9.534773054e+00 1.86 2.731967813e+00 8.076540103e-01 8.785909691e+00 1.88 2.528252177e+00 6.359208654e-01 8.076982336e+00 1.90 2.334616120e+00 4.744939460e-01 7.406137150e+00 1.92 2.150615444e+00 3.228692425e-01 6.771600406e+00 1.94 1.975824663e+00 1.805649613e-01 6.171675164e+00 1.96 1.809836231e+00 4.712060759e-02 5.604738070e+00 1.98 1.652259793e+00 -7.790389518e-02 5.069236299e+00 2.00 1.502721463e+00 -1.949290521e-01 4.563684610e+00 2.02 1.360863140e+00 -3.043566093e-01 4.086662529e+00 2.04 1.226341846e+00 -4.065703340e-01 3.636811643e+00 2.06 1.098829092e+00 -5.019367638e-01 3.212833005e+00 2.08 9.780102733e-01 -5.908059257e-01 2.813484644e+00 2.10 8.635840853e-01 -6.735120261e-01 2.437579181e+00 2.12 7.552619704e-01 -7.503741130e-01 2.083981536e+00 2.14 6.527675849e-01 -8.216967112e-01 1.751606732e+00 2.16 5.558362906e-01 -8.877704318e-01 1.439417793e+00 2.18 4.642146682e-01 -9.488725568e-01 1.146423720e+00 2.20 3.776600529e-01 -1.005267599e+00 8.716775569e-01 2.22 2.959400908e-01 -1.057207841e+00 6.142745324e-01 2.24 2.188323141e-01 -1.104933847e+00 3.733502807e-01 2.26 1.461237364e-01 -1.148674961e+00 1.480791337e-01 2.28 7.761046545e-02 -1.188649774e+00 -6.232751533e-02 2.30 1.309733294e-02 -1.225066584e+00 -2.586227810e-01 2.32 -4.760245929e-02 -1.258123824e+00 -4.415257893e-01 2.34 -1.046676781e-01 -1.288010483e+00 -6.117231200e-01 2.36 -1.582693832e-01 -1.314906500e+00 -7.698701879e-01 2.38 -2.085712385e-01 -1.338983147e+00 -9.165925680e-01 2.40 -2.557298102e-01 -1.360403397e+00 -1.052487264e+00 2.42 -2.998948531e-01 -1.379322270e+00 -1.178123927e+00 2.44 -3.412095870e-01 -1.395887171e+00 -1.294046019e+00 2.46 -3.798109610e-01 -1.410238214e+00 -1.400771932e+00 2.48 -4.158299099e-01 -1.422508525e+00 -1.498796056e+00 2.50 -4.493916001e-01 -1.432824542e+00 -1.588589809e+00 2.52 -4.806156680e-01 -1.441306303e+00 -1.670602619e+00 2.54 -5.096164495e-01 -1.448067716e+00 -1.745262861e+00 2.56 -5.365032020e-01 -1.453216823e+00 -1.812978767e+00 2.58 -5.613803190e-01 -1.456856065e+00 -1.874139285e+00 2.60 -5.843475374e-01 -1.459082518e+00 -1.929114911e+00 2.62 -6.055001373e-01 -1.459988144e+00 -1.978258480e+00 2.64 -6.249291357e-01 -1.459660025e+00 -2.021905930e+00 2.66 -6.427214728e-01 -1.458180588e+00 -2.060377027e+00 2.68 -6.589601915e-01 -1.455627837e+00 -2.093976067e+00 2.70 -6.737246107e-01 -1.452075573e+00 -2.122992542e+00 2.72 -6.870904911e-01 -1.447593615e+00 -2.147701786e+00 2.74 -6.991301956e-01 -1.442248013e+00 -2.168365584e+00 2.76 -7.099128419e-01 -1.436101266e+00 -2.185232767e+00 2.78 -7.195044491e-01 -1.429212530e+00 -2.198539773e+00 2.80 -7.279680782e-01 -1.421637826e+00 -2.208511192e+00 2.82 -7.353639656e-01 -1.413430237e+00 -2.215360285e+00 2.84 -7.417496505e-01 -1.404640104e+00 -2.219289481e+00 2.86 -7.471800967e-01 -1.395315206e+00 -2.220490858e+00 2.88 -7.517078074e-01 -1.385500925e+00 -2.219146601e+00 2.90 -7.553829354e-01 -1.375240399e+00 -2.215429442e+00 2.92 -7.582533868e-01 -1.364574641e+00 -2.209503088e+00 2.94 -7.603649197e-01 -1.353542642e+00 -2.201522623e+00 2.96 -7.617612379e-01 -1.342181430e+00 -2.191634902e+00 2.98 -7.624840790e-01 -1.330526104e+00 -2.179978926e+00 3.00 -7.625732990e-01 -1.318609819e+00 -2.166686205e+00 3.02 -7.620669515e-01 -1.306463741e+00 -2.151881104e+00 3.04 -7.610013632e-01 -1.294116964e+00 -2.135681180e+00 3.06 -7.594112057e-01 -1.281596390e+00 -2.118197501e+00 3.08 -7.573295631e-01 -1.268926601e+00 -2.099534961e+00 3.10 -7.547879972e-01 -1.256129711e+00 -2.079792575e+00 3.12 -7.518166083e-01 -1.243225236e+00 -2.059063767e+00 3.14 -7.484440943e-01 -1.230229983e+00 -2.037436648e+00 3.16 -7.446978065e-01 -1.217157987e+00 -2.014994283e+00 3.18 -7.406038028e-01 -1.204020512e+00 -1.991814945e+00 3.20 -7.361868994e-01 -1.190826127e+00 -1.967972364e+00 3.22 -7.314707189e-01 -1.177580865e+00 -1.943535962e+00 3.24 -7.264777381e-01 -1.164288475e+00 -1.918571081e+00 3.26 -7.212293328e-01 -1.150950750e+00 -1.893139204e+00 3.28 -7.157458216e-01 -1.137567933e+00 -1.867298161e+00 3.30 -7.100465074e-01 -1.124139163e+00 -1.841102326e+00 3.32 -7.041497179e-01 -1.110662960e+00 -1.814602818e+00 3.34 -6.980728449e-01 -1.097137693e+00 -1.787847671e+00 3.36 -6.918323818e-01 -1.083562037e+00 -1.760882015e+00 3.38 -6.854439601e-01 -1.069935363e+00 -1.733748237e+00 3.40 -6.789223844e-01 -1.056258068e+00 -1.706486137e+00 3.42 -6.722816670e-01 -1.042531811e+00 -1.679133073e+00 3.44 -6.655350607e-01 -1.028759665e+00 -1.651724102e+00 3.46 -6.586950905e-01 -1.014946174e+00 -1.624292106e+00 3.48 -6.517735853e-01 -1.001097330e+00 -1.596867914e+00 3.50 -6.447817070e-01 -9.872204706e-01 -1.569480416e+00 3.52 -6.377299805e-01 -9.733241285e-01 -1.542156665e+00 3.54 -6.306283208e-01 -9.594178321e-01 -1.514921978e+00 3.56 -6.234860610e-01 -9.455118839e-01 -1.487800024e+00 3.58 -6.163119781e-01 -9.316171274e-01 -1.460812907e+00 3.60 -6.091143188e-01 -9.177447181e-01 -1.433981245e+00 3.62 -6.019008235e-01 -9.039059074e-01 -1.407324239e+00 3.64 -5.946787505e-01 -8.901118485e-01 -1.380859743e+00 3.66 -5.874548987e-01 -8.763734290e-01 -1.354604318e+00 3.68 -5.802356295e-01 -8.627011329e-01 -1.328573299e+00 3.70 -5.730268882e-01 -8.491049330e-01 -1.302780840e+00 3.72 -5.658342243e-01 -8.355942122e-01 -1.277239970e+00 3.74 -5.586628114e-01 -8.221777121e-01 -1.251962638e+00 3.76 -5.515174658e-01 -8.088635041e-01 -1.226959762e+00 3.78 -5.444026649e-01 -7.956589817e-01 -1.202241269e+00 3.80 -5.373225645e-01 -7.825708685e-01 -1.177816141e+00 3.82 -5.302810154e-01 -7.696052380e-01 -1.153692460e+00 3.84 -5.232815799e-01 -7.567675436e-01 -1.129877441e+00 3.86 -5.163275464e-01 -7.440626537e-01 -1.106377482e+00 3.88 -5.094219447e-01 -7.314948905e-01 -1.083198197e+00 3.90 -5.025675596e-01 -7.190680701e-01 -1.060344461e+00 3.92 -4.957669445e-01 -7.067855421e-01 -1.037820445e+00 3.94 -4.890224342e-01 -6.946502277e-01 -1.015629659e+00 3.96 -4.823361570e-01 -6.826646557e-01 -9.937749866e-01 3.98 -4.757100464e-01 -6.708309954e-01 -9.722587234e-01 4.00 -4.691458520e-01 -6.591510867e-01 -9.510826141e-01 4.02 -4.626451504e-01 -6.476264677e-01 -9.302478873e-01 4.04 -4.562093547e-01 -6.362583984e-01 -9.097552893e-01 4.06 -4.498397247e-01 -6.250478830e-01 -8.896051168e-01 4.08 -4.435373752e-01 -6.139956892e-01 -8.697972487e-01 4.10 -4.373032853e-01 -6.031023659e-01 -8.503311756e-01 4.12 -4.311383061e-01 -5.923682591e-01 -8.312060279e-01 4.14 -4.250431687e-01 -5.817935259e-01 -8.124206030e-01 4.16 -4.190184914e-01 -5.713781482e-01 -7.939733900e-01 4.18 -4.130647868e-01 -5.611219446e-01 -7.758625938e-01 4.20 -4.071824683e-01 -5.510245817e-01 -7.580861570e-01 4.22 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