# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = Ta # 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 nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan 2.317664903e+02 nan nan nan nan 0.80 nan nan nan nan nan 2.191929252e+02 nan nan nan nan 0.82 nan nan nan nan nan 2.072587967e+02 nan nan 3.168464588e+02 nan 0.84 nan nan nan nan nan 1.959314194e+02 nan nan 2.988160654e+02 nan 0.86 nan nan nan nan nan 1.851798398e+02 nan nan 2.817318403e+02 nan 0.88 nan nan nan nan nan 1.749747403e+02 nan nan 2.655456372e+02 nan 0.90 nan 4.633840844e+02 nan nan nan 1.652883483e+02 nan nan 2.502117384e+02 3.266028251e+02 0.92 nan 4.389205554e+02 nan nan nan 1.560943517e+02 3.755901175e+02 nan 2.356867320e+02 3.095513554e+02 0.94 nan 4.156287500e+02 nan nan nan 1.473678175e+02 3.556429623e+02 nan 2.219293953e+02 2.933164431e+02 0.96 nan 3.934556208e+02 nan nan nan 1.390851171e+02 3.366638764e+02 nan 2.089005847e+02 2.778603348e+02 0.98 nan 3.723504340e+02 4.619549629e+02 nan nan 1.312238544e+02 3.186078533e+02 nan 1.965631301e+02 2.631470035e+02 1.00 nan 3.522646716e+02 4.394311357e+02 nan 4.448384649e+02 1.237627985e+02 3.014319353e+02 4.249819642e+02 1.848817359e+02 2.491420687e+02 1.02 4.240003106e+02 3.331519372e+02 4.179035295e+02 4.240110534e+02 4.240217965e+02 1.166818206e+02 2.850951208e+02 4.046012646e+02 1.738228861e+02 2.358127217e+02 1.04 4.040677073e+02 3.149678654e+02 3.973304799e+02 4.040773302e+02 4.040869533e+02 1.099618340e+02 2.695582761e+02 3.851037179e+02 1.633547547e+02 2.231276535e+02 1.06 3.849814977e+02 2.976700357e+02 3.776720022e+02 3.849900682e+02 3.849986388e+02 1.035847376e+02 2.547840515e+02 3.664531906e+02 1.534471205e+02 2.110569861e+02 1.08 3.667077570e+02 2.812178897e+02 3.588897260e+02 3.667153383e+02 3.667229199e+02 9.753336286e+01 2.407368006e+02 3.486149752e+02 1.440712863e+02 1.995722074e+02 1.10 3.492138713e+02 2.655726512e+02 3.409468314e+02 3.492205230e+02 3.492271749e+02 9.179142353e+01 2.273825034e+02 3.315557352e+02 1.352000021e+02 1.886461086e+02 1.12 3.324684888e+02 2.506972507e+02 3.238079878e+02 3.324742666e+02 3.324800446e+02 8.634346822e+01 2.146886934e+02 3.152434520e+02 1.268073922e+02 1.782527247e+02 1.14 3.164414717e+02 2.365562519e+02 3.074392958e+02 3.164464279e+02 3.164513844e+02 8.117483575e+01 2.026243868e+02 2.996473746e+02 1.188688859e+02 1.683672779e+02 1.16 3.011038505e+02 2.231157823e+02 2.918082304e+02 3.011080342e+02 3.011122181e+02 7.627161290e+01 1.911600162e+02 2.847379697e+02 1.113611523e+02 1.589661233e+02 1.18 2.864277796e+02 2.103434660e+02 2.768835869e+02 2.864312368e+02 2.864346942e+02 7.162059460e+01 1.802673664e+02 2.704868758e+02 1.042620370e+02 1.500266970e+02 1.20 2.723864951e+02 1.982083596e+02 2.626354288e+02 2.723892690e+02 2.723920430e+02 6.720924627e+01 1.699195133e+02 2.568668572e+02 9.755050401e+01 1.415274673e+02 1.22 2.589542737e+02 1.866808906e+02 2.490350376e+02 2.589564047e+02 2.589585358e+02 6.302566833e+01 1.600907656e+02 2.438517604e+02 9.120657859e+01 1.334478872e+02 1.24 2.461063933e+02 1.757327987e+02 2.360548649e+02 2.461079193e+02 2.461094454e+02 5.905856262e+01 1.507566092e+02 2.314164727e+02 8.521129440e+01 1.257683497e+02 1.26 2.338190951e+02 1.653370794e+02 2.236684857e+02 2.338200516e+02 2.338210082e+02 5.529720074e+01 1.418936542e+02 2.195368815e+02 7.954664262e+01 1.184701450e+02 1.28 2.220695467e+02 1.554679295e+02 2.118505544e+02 2.220699671e+02 2.220703877e+02 5.173139404e+01 1.334795834e+02 2.081898359e+02 7.419552382e+01 1.115354194e+02 1.30 2.108358077e+02 1.461006959e+02 2.005767615e+02 2.108357232e+02 2.108356389e+02 4.835146542e+01 1.254931045e+02 1.973531087e+02 6.914170231e+01 1.049471364e+02 1.32 2.000967952e+02 1.372118256e+02 1.898237926e+02 2.000962351e+02 2.000956751e+02 4.514822251e+01 1.179139034e+02 1.870053615e+02 6.436976271e+01 9.868903962e+01 1.34 1.898322512e+02 1.287788183e+02 1.795692892e+02 1.898312429e+02 1.898302347e+02 4.211293245e+01 1.107226002e+02 1.771261094e+02 5.986506872e+01 9.274561714e+01 1.36 1.800227117e+02 1.207801808e+02 1.697918104e+02 1.800212809e+02 1.800198502e+02 3.923729801e+01 1.039007063e+02 1.676956880e+02 5.561372405e+01 8.710206754e+01 1.38 1.706494759e+02 1.131953837e+02 1.604707962e+02 1.706476467e+02 1.706458175e+02 3.651343498e+01 9.743058499e+01 1.586952219e+02 5.160253517e+01 8.174426765e+01 1.40 1.616945776e+02 1.060048192e+02 1.515865328e+02 1.616923725e+02 1.616901675e+02 3.393385083e+01 9.129541193e+01 1.501065933e+02 4.781897609e+01 7.665874163e+01 1.42 1.531407569e+02 9.918976122e+01 1.431201186e+02 1.531381970e+02 1.531356372e+02 3.149142453e+01 8.547913898e+01 1.419124130e+02 4.425115481e+01 7.183263153e+01 1.44 1.449714333e+02 9.273232746e+01 1.350534320e+02 1.449685384e+02 1.449656436e+02 2.917938744e+01 7.996645875e+01 1.340959918e+02 4.088778152e+01 6.725366916e+01 1.46 1.371706798e+02 8.661544228e+01 1.273691000e+02 1.371674685e+02 1.371642573e+02 2.699130525e+01 7.474277105e+01 1.266413130e+02 3.771813834e+01 6.291014923e+01 1.48 1.297231978e+02 8.082280178e+01 1.200504682e+02 1.297196875e+02 1.297161772e+02 2.492106089e+01 6.979415087e+01 1.195330064e+02 3.473205064e+01 5.879090378e+01 1.50 1.226142935e+02 7.533884013e+01 1.130815723e+02 1.226105004e+02 1.226067073e+02 2.296283835e+01 6.510731765e+01 1.127563230e+02 3.191985977e+01 5.488527770e+01 1.52 1.158298541e+02 7.014869734e+01 1.064471104e+02 1.158257934e+02 1.158217328e+02 2.111110739e+01 6.066960611e+01 1.062971103e+02 2.927239718e+01 5.118310543e+01 1.54 1.093563258e+02 6.523818846e+01 1.001324162e+02 1.093520119e+02 1.093476981e+02 1.936060903e+01 5.646893829e+01 1.001417895e+02 2.678095980e+01 4.767468866e+01 1.56 1.031806928e+02 6.059377401e+01 9.412343371e+01 1.031761390e+02 1.031715852e+02 1.770634186e+01 5.249379681e+01 9.427733270e+01 2.443728672e+01 4.435077510e+01 1.58 9.729045574e+01 5.620253176e+01 8.840669254e+01 9.728567463e+01 9.728089356e+01 1.614354903e+01 4.873319948e+01 8.869124118e+01 2.223353699e+01 4.120253819e+01 1.60 9.167361281e+01 5.205212961e+01 8.296928450e+01 9.166861613e+01 9.166361949e+01 1.466770599e+01 4.517667491e+01 8.337152485e+01 2.016226854e+01 3.822155774e+01 1.62 8.631863997e+01 4.813079974e+01 7.779884083e+01 8.631343876e+01 8.630823758e+01 1.327450881e+01 4.181423925e+01 7.830668213e+01 1.821641819e+01 3.539980145e+01 1.64 8.121447286e+01 4.442731374e+01 7.288351053e+01 8.120907746e+01 8.120368208e+01 1.195986315e+01 3.863637410e+01 7.348568077e+01 1.638928264e+01 3.272960730e+01 1.66 7.635048901e+01 4.093095894e+01 6.821193939e+01 7.634490911e+01 7.633932924e+01 1.071987383e+01 3.563400519e+01 6.889793933e+01 1.467450040e+01 3.020366663e+01 1.68 7.171649079e+01 3.763151561e+01 6.377324997e+01 7.171073552e+01 7.170498026e+01 9.550834911e+00 3.279848224e+01 6.453330947e+01 1.306603467e+01 2.781500818e+01 1.70 6.730268909e+01 3.451923526e+01 5.955702231e+01 6.729676699e+01 6.729084490e+01 8.449220323e+00 3.012155959e+01 6.038205877e+01 1.155815700e+01 2.555698268e+01 1.72 6.309968743e+01 3.158481980e+01 5.555327536e+01 6.309360655e+01 6.308752567e+01 7.411674947e+00 2.759537777e+01 5.643485439e+01 1.014543187e+01 2.342324821e+01 1.74 5.909846691e+01 2.881940160e+01 5.175244925e+01 5.909223480e+01 5.908600269e+01 6.435006204e+00 2.521244587e+01 5.268274724e+01 8.822701969e+00 2.140775627e+01 1.76 5.529037149e+01 2.621452445e+01 4.814538812e+01 5.528399527e+01 5.527761904e+01 5.516176047e+00 2.296562468e+01 4.911715677e+01 7.585074241e+00 1.950473837e+01 1.78 5.166709399e+01 2.376212526e+01 4.472332380e+01 5.166058035e+01 5.165406671e+01 4.652293381e+00 2.084811070e+01 4.572985640e+01 6.427906604e+00 1.770869335e+01 1.80 4.822066256e+01 2.145451664e+01 4.147785996e+01 4.821401783e+01 4.820737308e+01 3.840606876e+00 1.885342072e+01 4.251295948e+01 5.346795373e+00 1.601437521e+01 1.82 4.494342766e+01 1.928437017e+01 3.840095700e+01 4.493665780e+01 4.492988791e+01 3.078498142e+00 1.697537720e+01 3.945890579e+01 4.337563278e+00 1.441678149e+01 1.84 4.182804953e+01 1.724470037e+01 3.548491751e+01 4.182116017e+01 4.181427077e+01 2.363475256e+00 1.520809430e+01 3.656044857e+01 3.396248101e+00 1.291114218e+01 1.86 3.886748617e+01 1.532884946e+01 3.272237229e+01 3.886048263e+01 3.885347905e+01 1.693166626e+00 1.354596449e+01 3.381064206e+01 2.519091876e+00 1.149290918e+01 1.88 3.605498169e+01 1.353047267e+01 3.010626695e+01 3.604786904e+01 3.604075633e+01 1.065315159e+00 1.198364582e+01 3.120282949e+01 1.702530620e+00 1.015774617e+01 1.90 3.338405525e+01 1.184352426e+01 2.762984902e+01 3.337683827e+01 3.336962122e+01 4.777727350e-01 1.051604971e+01 2.873063158e+01 9.431845963e-01 8.901518992e+00 1.92 3.084849026e+01 1.026224410e+01 2.528665558e+01 3.084117349e+01 3.083385667e+01 -7.150504787e-02 9.138329354e+00 2.638793547e+01 2.378490457e-01 7.720286435e+00 1.94 2.844232405e+01 8.781144847e+00 2.307050139e+01 2.843491186e+01 2.842749960e+01 -5.844638569e-01 7.845868612e+00 2.416888406e+01 -4.165146071e-01 6.610291449e+00 1.96 2.615983802e+01 7.394999689e+00 2.097546750e+01 2.615233454e+01 2.614483098e+01 -1.062955355e+00 6.634271392e+00 2.206786577e+01 -1.022787112e+00 5.567952763e+00 1.98 2.399554800e+01 6.098830613e+00 1.899589025e+01 2.398795720e+01 2.398036632e+01 -1.508741700e+00 5.499351538e+00 2.007950472e+01 -1.583699335e+00 4.589856875e+00 2.00 2.194419513e+01 4.887897179e+00 1.712635082e+01 2.193652082e+01 2.192884641e+01 -1.923499811e+00 4.437123170e+00 1.819865130e+01 -2.101839802e+00 3.672750406e+00 2.02 2.000073699e+01 3.757685788e+00 1.536166510e+01 1.999298281e+01 1.998522854e+01 -2.308825423e+00 3.443791450e+00 1.642037305e+01 -2.579661862e+00 2.813532803e+00 2.04 1.816033907e+01 2.703899413e+00 1.369687401e+01 1.815250856e+01 1.814467795e+01 -2.666236944e+00 2.515743778e+00 1.473994594e+01 -3.019490502e+00 2.009249369e+00 2.06 1.641836666e+01 1.722447785e+00 1.212723420e+01 1.641046322e+01 1.640255968e+01 -2.997179111e+00 1.649541379e+00 1.315284600e+01 -3.423528813e+00 1.257084610e+00 2.08 1.477037694e+01 8.094380038e-01 1.064820910e+01 1.476240388e+01 1.475443071e+01 -3.303026470e+00 8.419112737e-01 1.165474124e+01 -3.793864135e+00 5.543558831e-01 2.10 1.321211140e+01 -3.883444459e-02 9.255460382e+00 1.320407194e+01 1.319603237e+01 -3.585086686e+00 8.973861439e-02 1.024148389e+01 -4.132473898e+00 -1.014926695e-01 2.12 1.173948863e+01 -8.258942684e-01 7.944839709e+00 1.173138590e+01 1.172328306e+01 -3.844603678e+00 -6.099406354e-01 8.909103012e+00 -4.441231170e+00 -7.128959095e-01 2.14 1.034859724e+01 -1.555094582e+00 6.712380839e+00 1.034043432e+01 1.033227128e+01 -4.082757254e+00 -1.259946686e+00 7.653797279e+00 -4.721909924e+00 -1.282173231e+00 2.16 9.035689194e+00 -2.229624752e+00 5.554292048e+00 9.027469100e+00 9.019248875e+00 -4.300638812e+00 -1.862962591e+00 6.471928143e+00 -4.976190051e+00 -1.811533843e+00 2.18 7.797173304e+00 -2.852517905e+00 4.466948854e+00 7.788899003e+00 7.780624566e+00 -4.499390461e+00 -2.421540616e+00 5.360013222e+00 -5.205662078e+00 -2.303081802e+00 2.20 6.629609017e+00 -3.426658095e+00 3.446887031e+00 6.621283446e+00 6.612957733e+00 -4.680002661e+00 -2.938108315e+00 4.314719951e+00 -5.411830328e+00 -2.758820831e+00 2.22 5.529700428e+00 -3.954787168e+00 2.490795910e+00 5.521326497e+00 5.512952419e+00 -4.843434611e+00 -3.414974334e+00 3.332859492e+00 -5.596121310e+00 -3.180658912e+00 2.24 4.494290527e+00 -4.439511308e+00 1.595511948e+00 4.485871131e+00 4.477451582e+00 -4.990605596e+00 -3.854333943e+00 2.411380875e+00 -5.759885809e+00 -3.570412671e+00 2.26 3.520355661e+00 -4.883307313e+00 7.580125539e-01 3.511893686e+00 3.503431554e+00 -5.122389228e+00 -4.258274334e+00 1.547365372e+00 -5.904398301e+00 -3.929811569e+00 2.28 2.605000212e+00 -5.288528574e+00 -2.458983076e-02 2.596498547e+00 2.587996720e+00 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