# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Etesami-S-A-Asadi-E--Fe # implementation = 2018--Etesami-S-A--Fe--LAMMPS--ipr1 # composition = Fe # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan 1.077828774e+03 nan nan nan nan 0.68 nan nan nan nan nan 9.771978845e+02 nan nan nan nan 0.70 nan nan nan nan nan 8.874393922e+02 nan nan 1.047851525e+03 nan 0.72 nan nan nan nan nan 8.071939514e+02 nan nan 9.481974728e+02 nan 0.74 nan nan nan nan nan 7.352960814e+02 nan nan 8.590822042e+02 nan 0.76 nan nan nan nan nan 6.707435283e+02 nan nan 7.793743427e+02 nan 0.78 nan 1.315134741e+03 nan nan nan 6.126717979e+02 1.130829479e+03 nan 7.080355008e+02 9.884603122e+02 0.80 nan 1.198679459e+03 nan nan nan 5.603329461e+02 1.030809044e+03 nan 6.441258839e+02 9.011367641e+02 0.82 nan 1.093653195e+03 nan nan nan 5.130779110e+02 9.391521992e+02 nan 5.864690861e+02 8.224451930e+02 0.84 nan 9.955616378e+02 1.340888681e+03 nan nan 4.703417678e+02 8.547515681e+02 nan 5.327806550e+02 7.515149362e+02 0.86 1.329649901e+03 9.040279400e+02 1.230603954e+03 1.329635529e+03 1.329621157e+03 4.316313938e+02 7.775732949e+02 1.238111777e+03 4.830836152e+02 6.875423118e+02 0.88 1.223251886e+03 8.195797794e+02 1.129187785e+03 1.223237438e+03 1.223222990e+03 3.965151366e+02 7.073613254e+02 1.138152425e+03 4.375225281e+02 6.297947298e+02 0.90 1.126542151e+03 7.418965829e+02 1.034096779e+03 1.126527627e+03 1.126513103e+03 3.646141231e+02 6.437243997e+02 1.047364357e+03 3.960521649e+02 5.776104928e+02 0.92 1.038520537e+03 6.681249736e+02 9.457483134e+02 1.038505938e+03 1.038491339e+03 3.355949451e+02 5.861971782e+02 9.647955267e+02 3.585060693e+02 5.303959422e+02 0.94 9.583033077e+02 5.988179553e+02 8.642653456e+02 9.582886345e+02 9.582739613e+02 3.091634693e+02 5.342812562e+02 8.896049566e+02 3.246452002e+02 4.876210505e+02 0.96 8.851080189e+02 5.347435688e+02 7.895349453e+02 8.850932723e+02 8.850785257e+02 2.850595972e+02 4.868219352e+02 8.210480916e+02 2.941919657e+02 4.488142408e+02 0.98 8.182405351e+02 4.762289290e+02 7.212891323e+02 8.182257159e+02 8.182108967e+02 2.630528042e+02 4.430982418e+02 7.573594506e+02 2.668536007e+02 4.135569212e+02 1.00 7.569651726e+02 4.232844193e+02 6.590846836e+02 7.569502816e+02 7.569353906e+02 2.428987658e+02 4.030215007e+02 6.952498889e+02 2.423081385e+02 3.814187124e+02 1.02 6.965272321e+02 3.752098259e+02 5.997003591e+02 6.965122704e+02 6.964973086e+02 2.230134788e+02 3.650499036e+02 6.341918264e+02 2.192225352e+02 3.499683442e+02 1.04 6.362443022e+02 3.316809983e+02 5.425667462e+02 6.362292705e+02 6.362142389e+02 2.031703294e+02 3.289230024e+02 5.748852848e+02 1.972837002e+02 3.188186382e+02 1.06 5.776990625e+02 2.925781132e+02 4.885871496e+02 5.776839619e+02 5.776688614e+02 1.838976685e+02 2.950861917e+02 5.184457419e+02 1.767518422e+02 2.887220977e+02 1.08 5.219440827e+02 2.576746718e+02 4.382923562e+02 5.219289143e+02 5.219137459e+02 1.655470418e+02 2.637784130e+02 4.655616142e+02 1.577646574e+02 2.601724511e+02 1.10 4.696341118e+02 2.266807146e+02 3.919415077e+02 4.696188767e+02 4.696036415e+02 1.483372841e+02 2.350901150e+02 4.166068507e+02 1.403718958e+02 2.334699588e+02 1.12 4.211294904e+02 1.992737742e+02 3.495996169e+02 4.211141896e+02 4.210988887e+02 1.323890053e+02 2.090074369e+02 3.717277320e+02 1.245616970e+02 2.087723355e+02 1.14 3.765760071e+02 1.751205552e+02 3.111963714e+02 3.765606417e+02 3.765452764e+02 1.177512233e+02 1.854454639e+02 3.309092178e+02 1.102803677e+02 1.861339683e+02 1.16 3.359663066e+02 1.538917292e+02 2.765704599e+02 3.359508779e+02 3.359354493e+02 1.044218462e+02 1.642730762e+02 2.940253322e+02 9.744713283e+01 1.655359912e+02 1.18 2.991867566e+02 1.352716454e+02 2.455026468e+02 2.991712659e+02 2.991557752e+02 9.236330520e+01 1.453313071e+02 2.608771016e+02 8.596501356e+01 1.469091689e+02 1.20 2.660529739e+02 1.189643381e+02 2.177401962e+02 2.660374224e+02 2.660218709e+02 8.151440630e+01 1.284467396e+02 2.312208421e+02 7.572875064e+01 1.301511877e+02 1.22 2.363364698e+02 1.046968637e+02 1.930146298e+02 2.363208588e+02 2.363052479e+02 7.179921975e+01 1.134411099e+02 2.047889710e+02 6.663047052e+01 1.151395783e+02 1.24 2.097844072e+02 9.222075043e+01 1.710544030e+02 2.097687383e+02 2.097530693e+02 6.313367245e+01 1.001380360e+02 1.813050686e+02 5.856363954e+01 1.017412579e+02 1.26 1.861340161e+02 8.131214072e+01 1.515937135e+02 1.861182905e+02 1.861025650e+02 5.543035827e+01 8.836757894e+01 1.604945391e+02 5.142571453e+01 8.981945589e+01 1.28 1.651228998e+02 7.177106029e+01 1.343783988e+02 1.651071192e+02 1.650913385e+02 4.860197814e+01 7.796918597e+01 1.420919247e+02 4.511985875e+01 7.923863334e+01 1.30 1.464961967e+02 6.342012857e+01 1.191696593e+02 1.464803625e+02 1.464645282e+02 4.256373070e+01 6.879343684e+01 1.258456993e+02 3.955596579e+01 6.986787037e+01 1.32 1.300113570e+02 5.610294173e+01 1.057461775e+02 1.299954708e+02 1.299795845e+02 3.723490755e+01 6.070291908e+01 1.115211824e+02 3.465116792e+01 6.158309540e+01 1.34 1.154411248e+02 4.968229154e+01 9.390507041e+01 1.154251882e+02 1.154092517e+02 3.253988955e+01 5.357247833e+01 9.890206868e+01 3.032997345e+01 5.426844573e+01 1.36 1.025751919e+02 4.403833521e+01 8.346201362e+01 1.025592067e+02 1.025432215e+02 2.840869989e+01 4.728903352e+01 8.779095855e+01 2.652412189e+01 4.781698772e+01 1.38 9.122087593e+01 3.906679419e+01 7.425078782e+01 9.120484391e+01 9.118881188e+01 2.477723168e+01 4.175108286e+01 7.800918033e+01 2.317225964e+01 4.213096900e+01 1.40 8.120310558e+01 3.467723297e+01 6.612244427e+01 8.118702852e+01 8.117095146e+01 2.158724412e+01 3.686798920e+01 6.939612968e+01 2.021954932e+01 3.712174013e+01 1.42 7.236391794e+01 3.079144923e+01 5.894422850e+01 7.234779773e+01 7.233167751e+01 1.878619607e+01 3.255919894e+01 6.180829227e+01 1.761721794e+01 3.270943904e+01 1.44 6.456163142e+01 2.734199236e+01 5.259837144e+01 6.454546999e+01 6.452930855e+01 1.632697233e+01 2.875343026e+01 5.511807289e+01 1.532207147e+01 2.882247408e+01 1.46 5.766981642e+01 2.427081737e+01 4.698082228e+01 5.765361577e+01 5.763741512e+01 1.416754184e+01 2.538784536e+01 4.921252753e+01 1.329599976e+01 2.539694005e+01 1.48 5.157615796e+01 2.152807436e+01 4.199997910e+01 5.155992016e+01 5.154368236e+01 1.227057852e+01 2.240723571e+01 4.399206943e+01 1.150548925e+01 2.237604109e+01 1.50 4.618127177e+01 1.907102897e+01 3.757545436e+01 4.616499895e+01 4.614872613e+01 1.060306648e+01 1.976324006e+01 3.936919084e+01 9.921155348e+00 1.970949525e+01 1.52 4.139752005e+01 1.686310620e+01 3.363689987e+01 4.138121441e+01 4.136490876e+01 9.135905253e+00 1.741360736e+01 3.526723170e+01 8.517301406e+00 1.735293905e+01 1.54 3.714786157e+01 1.487304879e+01 3.012290789e+01 3.713152536e+01 3.711518915e+01 7.843526430e+00 1.532151261e+01 3.161921718e+01 7.271509285e+00 1.526734949e+01 1.56 3.336475561e+01 1.307417979e+01 2.697999508e+01 3.334839117e+01 3.333202673e+01 6.703528352e+00 1.345492835e+01 2.836677585e+01 6.164262807e+00 1.341849309e+01 1.58 2.998913658e+01 1.144375934e+01 2.416167477e+01 2.997274632e+01 2.995635605e+01 5.696334350e+00 1.178605337e+01 2.545914526e+01 5.178605350e+00 1.177641049e+01 1.60 2.696946379e+01 9.962425545e+00 2.162761515e+01 2.695305017e+01 2.693663655e+01 4.804876112e+00 1.029079263e+01 2.285226602e+01 4.299830138e+00 1.031493885e+01 1.62 2.426085256e+01 8.613710019e+00 1.934288278e+01 2.424441814e+01 2.422798371e+01 4.014304206e+00 8.948234015e+00 2.050796428e+01 3.515201723e+00 9.011275025e+00 1.64 2.182428418e+01 7.383591961e+00 1.727726545e+01 2.180783157e+01 2.179137896e+01 3.311724942e+00 7.740173343e+00 1.839321784e+01 2.813674106e+00 7.845578308e+00 1.66 1.962589439e+01 6.259996926e+00 1.540467025e+01 1.960942630e+01 1.959295821e+01 2.685963470e+00 6.650769900e+00 1.647950199e+01 2.185599808e+00 6.800612633e+00 1.68 1.763633531e+01 5.232442965e+00 1.370259019e+01 1.761985452e+01 1.760337372e+01 2.127351431e+00 5.666250616e+00 1.474220907e+01 1.622539730e+00 5.861425599e+00 1.70 1.583020691e+01 4.291821745e+00 1.215163389e+01 1.581371626e+01 1.579722562e+01 1.627537878e+00 4.774647966e+00 1.316013580e+01 1.117115941e+00 5.015062386e+00 1.72 1.418555251e+01 3.430212490e+00 1.073511191e+01 1.416905496e+01 1.415255740e+01 1.179321658e+00 3.965568589e+00 1.171503206e+01 6.628809534e-01 4.250311840e+00 1.74 1.268341285e+01 2.640720943e+00 9.438648494e+00 1.266691141e+01 1.265040997e+01 7.765034208e-01 3.229989615e+00 1.039120532e+01 2.542018979e-01 3.557481912e+00 1.76 1.130743364e+01 1.917340155e+00 8.249762567e+00 1.129093142e+01 1.127442920e+01 4.137556385e-01 2.560080090e+00 9.175174892e+00 -1.138416592e-01 2.928201963e+00 1.78 1.004352072e+01 1.254829479e+00 7.157571037e+00 1.002702092e+01 1.001052112e+01 8.650869760e-02 1.949044575e+00 8.055370251e+00 -4.455477521e-01 2.355248979e+00 1.80 8.879538585e+00 6.485699251e-01 6.152581356e+00 8.863044485e+00 8.846550386e+00 -2.091483004e-01 1.390986711e+00 7.021868876e+00 -7.446709871e-01 1.832395541e+00 1.82 7.805046784e+00 9.437373418e-02 5.226511251e+00 7.788561762e+00 7.772076739e+00 -4.765537565e-01 8.807901891e-01 6.066168513e+00 -1.014491824e+00 1.354276828e+00 1.84 6.811070542e+00 -4.115942954e-01 4.372131495e+00 6.794598065e+00 6.778125587e+00 -7.185479271e-01 4.140152701e-01 5.180989920e+00 -1.257877101e+00 9.162748067e-01 1.86 5.889901054e+00 -8.728514578e-01 3.583128694e+00 5.873444684e+00 5.856988314e+00 -9.375367591e-01 -1.319122230e-02 4.360106135e+00 -1.477332943e+00 5.144173423e-01 1.88 5.034922267e+00 -1.292627572e+00 2.853985925e+00 5.018485665e+00 5.002049062e+00 -1.135546040e+00 -4.041746911e-01 3.598195007e+00 -1.675050874e+00 1.452906125e-01 1.90 4.240460609e+00 -1.673892087e+00 2.179878886e+00 4.224047532e+00 4.207634455e+00 -1.314266693e+00 -7.618569835e-01 2.890711790e+00 -1.852948018e+00 -1.940369360e-01 1.92 3.501654877e+00 -2.019378226e+00 1.556585668e+00 3.485269186e+00 3.468883494e+00 -1.475091624e+00 -1.088819376e+00 2.233779220e+00 -2.012702102e+00 -5.060804844e-01 1.94 2.814343659e+00 -2.331604522e+00 9.804083954e-01 2.797989316e+00 2.781634972e+00 -1.619144179e+00 -1.387349795e+00 1.624083299e+00 -2.155781921e+00 -7.929959230e-01 1.96 2.174967913e+00 -2.612894070e+00 4.481051515e-01 2.158648986e+00 2.142330060e+00 -1.747297703e+00 -1.659478786e+00 1.058706155e+00 -2.283473652e+00 -1.056629291e+00 1.98 1.580486770e+00 -2.865391738e+00 -4.316913103e-02 1.564207436e+00 1.547928101e+00 -1.860175994e+00 -1.907010875e+00 5.349984426e-01 -2.396902999e+00 -1.298559561e+00 2.00 1.028289777e+00 -3.091081487e+00 -4.959239853e-01 1.012054321e+00 9.958188656e-01 -1.958068823e+00 -2.131556934e+00 5.053865917e-02 -2.497059265e+00 -1.520143152e+00 2.02 5.160157020e-01 -3.291815012e+00 -9.124568797e-01 4.998285232e-01 4.836413445e-01 -2.040745848e+00 -2.334597508e+00 -3.969313284e-01 -2.584844740e+00 -1.722605118e+00 2.04 4.142844177e-02 -3.469332942e+00 -1.294938474e+00 2.529405340e-02 9.159665022e-03 -2.107128909e+00 -2.517526960e+00 -8.095515410e-01 -2.661111198e+00 -1.907101746e+00 2.06 -3.975962037e-01 -3.625271870e+00 -1.645423837e+00 -4.136731709e-01 -4.297501382e-01 -2.155004012e+00 -2.681660489e+00 -1.189352004e+00 -2.726668820e+00 -2.074727676e+00 2.08 -8.030757848e-01 -3.761170101e+00 -1.965858215e+00 -8.190905803e-01 -8.351053758e-01 -2.182199397e+00 -2.828238358e+00 -1.538258035e+00 -2.782282748e+00 -2.226519010e+00 2.10 -1.176926209e+00 -3.878473096e+00 -2.258082529e+00 -1.192873960e+00 -1.208821710e+00 -2.191324017e+00 -2.958429886e+00 -1.858095289e+00 -2.828637826e+00 -2.363456251e+00 2.12 -1.520966531e+00 -3.978538625e+00 -2.523838603e+00 -1.536842238e+00 -1.552717945e+00 -2.172761571e+00 -3.073337249e+00 -2.150594566e+00 -2.866362199e+00 -2.486467111e+00 2.14 -1.836923518e+00 -4.062641660e+00 -2.764774142e+00 -1.852722055e+00 -1.868520592e+00 -2.104454134e+00 -3.173999078e+00 -2.417396401e+00 -2.896058686e+00 -2.596429175e+00 2.16 -2.126436019e+00 -4.131978994e+00 -2.982447469e+00 -2.142152129e+00 -2.157868238e+00 -1.865716229e+00 -3.261393869e+00 -2.660055443e+00 -2.918308459e+00 -2.694172435e+00 2.18 -2.391059130e+00 -4.187673624e+00 -3.178332041e+00 -2.406687421e+00 -2.422315712e+00 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