# 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 = Zr # 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 1.282148078e+02 nan nan nan nan 0.80 nan nan nan nan nan 1.228797907e+02 nan nan nan nan 0.82 nan nan nan nan nan 1.177403496e+02 nan nan 1.592544283e+02 nan 0.84 nan nan nan nan nan 1.127898073e+02 nan nan 1.520701505e+02 nan 0.86 nan nan nan nan nan 1.080217048e+02 nan nan 1.451752958e+02 nan 0.88 nan nan nan nan nan 1.034297946e+02 nan nan 1.385588216e+02 nan 0.90 nan 2.967185084e+02 nan nan nan 9.900803390e+01 nan nan 1.322100946e+02 1.626654270e+02 0.92 nan 2.830065931e+02 nan nan nan 9.475057802e+01 2.223595402e+02 nan 1.261188754e+02 1.559908163e+02 0.94 nan 2.698657345e+02 nan nan nan 9.065177410e+01 2.124264051e+02 nan 1.202753047e+02 1.495586918e+02 0.96 nan 2.572734639e+02 nan nan nan 8.670615501e+01 2.028924134e+02 nan 1.146698891e+02 1.433607923e+02 0.98 nan 2.452081659e+02 3.044173100e+02 nan nan 8.290843344e+01 1.937423490e+02 nan 1.092934878e+02 1.373891266e+02 1.00 nan 2.336490469e+02 2.914041791e+02 nan 2.792202283e+02 7.925349610e+01 1.849615592e+02 2.680175655e+02 1.041372999e+02 1.316359659e+02 1.02 2.682834393e+02 2.225761048e+02 2.788929077e+02 2.680885447e+02 2.678936502e+02 7.573639826e+01 1.765359341e+02 2.568906428e+02 9.919285165e+01 1.260938344e+02 1.04 2.573621858e+02 2.119700989e+02 2.668651928e+02 2.571702753e+02 2.569783649e+02 7.235235826e+01 1.684518867e+02 2.461766626e+02 9.445198498e+01 1.207555023e+02 1.06 2.468382625e+02 2.018125226e+02 2.553033770e+02 2.466492967e+02 2.464603308e+02 6.909675237e+01 1.606963341e+02 2.358612231e+02 8.990684563e+01 1.156139768e+02 1.08 2.366980878e+02 1.920855751e+02 2.441904255e+02 2.365120276e+02 2.363259675e+02 6.596510969e+01 1.532566787e+02 2.259304051e+02 8.554987215e+01 1.106624954e+02 1.10 2.269285262e+02 1.827721359e+02 2.335099047e+02 2.267453333e+02 2.265621404e+02 6.295310729e+01 1.461207912e+02 2.163707569e+02 8.137378523e+01 1.058945184e+02 1.12 2.175168743e+02 1.738557390e+02 2.232459620e+02 2.173365107e+02 2.171561471e+02 6.005656542e+01 1.392769929e+02 2.071692780e+02 7.737157730e+01 1.013037212e+02 1.14 2.084508467e+02 1.653205486e+02 2.133833049e+02 2.082732748e+02 2.080957029e+02 5.727144299e+01 1.327140395e+02 1.983134055e+02 7.353650268e+01 9.688398820e+01 1.16 1.997185626e+02 1.571513359e+02 2.039071826e+02 1.995437454e+02 1.993689282e+02 5.459383303e+01 1.264211054e+02 1.897909990e+02 6.986206792e+01 9.262940558e+01 1.18 1.913085331e+02 1.493334560e+02 1.948033665e+02 1.911364340e+02 1.909643349e+02 5.201995847e+01 1.203877682e+02 1.815903270e+02 6.634202263e+01 8.853425500e+01 1.20 1.832096484e+02 1.418528263e+02 1.860581325e+02 1.830402312e+02 1.828708141e+02 4.954616790e+01 1.146039941e+02 1.737000538e+02 6.297035050e+01 8.459300735e+01 1.22 1.754111658e+02 1.346959057e+02 1.776582434e+02 1.752443948e+02 1.750776239e+02 4.716893155e+01 1.090601234e+02 1.661092260e+02 5.974126080e+01 8.080031662e+01 1.24 1.679026977e+02 1.278496739e+02 1.695909323e+02 1.677385377e+02 1.675743777e+02 4.488483739e+01 1.037468575e+02 1.588072605e+02 5.664918002e+01 7.715101404e+01 1.26 1.606742006e+02 1.213016123e+02 1.618438861e+02 1.605126167e+02 1.603510328e+02 4.269058733e+01 9.865524487e+01 1.517839321e+02 5.368874398e+01 7.364010242e+01 1.28 1.537159636e+02 1.150396849e+02 1.544052296e+02 1.535569214e+02 1.533978792e+02 4.058299350e+01 9.377666905e+01 1.450293615e+02 5.085479011e+01 7.026275055e+01 1.30 1.470185979e+02 1.090523206e+02 1.472635107e+02 1.468620635e+02 1.467055291e+02 3.855897478e+01 8.910283593e+01 1.385340047e+02 4.814235003e+01 6.701428794e+01 1.32 1.405730267e+02 1.033283952e+02 1.404076856e+02 1.404189664e+02 1.402649062e+02 3.661555328e+01 8.462576217e+01 1.322886410e+02 4.554664245e+01 6.389019961e+01 1.34 1.343704746e+02 9.785721536e+01 1.338271042e+02 1.342188553e+02 1.340672361e+02 3.474985102e+01 8.033776372e+01 1.262843631e+02 4.306306625e+01 6.088612103e+01 1.36 1.284024582e+02 9.262850166e+01 1.275114972e+02 1.282532473e+02 1.281040363e+02 3.295908673e+01 7.623144489e+01 1.205125666e+02 4.068719390e+01 5.799783335e+01 1.38 1.226607769e+02 8.763237352e+01 1.214509622e+02 1.225139419e+02 1.223671068e+02 3.124057270e+01 7.229968776e+01 1.149649398e+02 3.841476502e+01 5.522125863e+01 1.40 1.171375034e+02 8.285933407e+01 1.156359512e+02 1.169930123e+02 1.168485213e+02 2.959171172e+01 6.853564199e+01 1.096334542e+02 3.624168027e+01 5.255245533e+01 1.42 1.118249748e+02 7.830025567e+01 1.100572581e+02 1.116827963e+02 1.115406177e+02 2.800999420e+01 6.493271500e+01 1.045103554e+02 3.416399538e+01 4.998761386e+01 1.44 1.067157847e+02 7.394636598e+01 1.047060072e+02 1.065758874e+02 1.064359902e+02 2.649299528e+01 6.148456251e+01 9.958815362e+01 3.217791545e+01 4.752305234e+01 1.46 1.018027741e+02 6.978923464e+01 9.957364114e+01 1.016651274e+02 1.015274807e+02 2.503837212e+01 5.818507938e+01 9.485961511e+01 3.027978944e+01 4.515521246e+01 1.48 9.707902400e+01 6.582076028e+01 9.465191019e+01 9.694359741e+01 9.680817083e+01 2.364386119e+01 5.502839086e+01 9.031775383e+01 2.846610486e+01 4.288065546e+01 1.50 9.253784719e+01 6.203315813e+01 8.993286131e+01 9.240461075e+01 9.227137432e+01 2.230727571e+01 5.200884409e+01 8.595582312e+01 2.673348265e+01 4.069605824e+01 1.52 8.817278107e+01 5.841894803e+01 8.540882787e+01 8.804170515e+01 8.791062923e+01 2.102650318e+01 4.912099992e+01 8.176730776e+01 2.507867223e+01 3.859820966e+01 1.54 8.397758019e+01 5.497094293e+01 8.107241963e+01 8.384863552e+01 8.371969084e+01 1.979950291e+01 4.635962508e+01 7.774591636e+01 2.349854680e+01 3.658400685e+01 1.56 7.994620922e+01 5.168223774e+01 7.691651303e+01 7.981936689e+01 7.969252455e+01 1.862430370e+01 4.371968453e+01 7.388557389e+01 2.199009870e+01 3.465045169e+01 1.58 7.607283615e+01 4.854619869e+01 7.293424191e+01 7.594806761e+01 7.582329908e+01 1.749900157e+01 4.119633422e+01 7.018041451e+01 2.055043503e+01 3.279464745e+01 1.60 7.235182565e+01 4.555645300e+01 6.911898844e+01 7.222910272e+01 7.210637979e+01 1.642175757e+01 3.878491399e+01 6.662477463e+01 1.917677340e+01 3.101379541e+01 1.62 6.877773268e+01 4.270687898e+01 6.546437446e+01 6.865702752e+01 6.853632235e+01 1.539079566e+01 3.648094079e+01 6.321318614e+01 1.786643783e+01 2.930519174e+01 1.64 6.534529630e+01 3.999159649e+01 6.196425304e+01 6.522658141e+01 6.510786652e+01 1.440440061e+01 3.428010215e+01 5.994036996e+01 1.661685480e+01 2.766622435e+01 1.66 6.204943365e+01 3.740495772e+01 5.861270038e+01 6.193268188e+01 6.181593011e+01 1.346091605e+01 3.217824989e+01 5.680122968e+01 1.542554943e+01 2.609436994e+01 1.68 5.888523414e+01 3.494153839e+01 5.540400797e+01 5.877041868e+01 5.865560322e+01 1.255874252e+01 3.017139399e+01 5.379084553e+01 1.429014184e+01 2.458719104e+01 1.70 5.584795383e+01 3.259612919e+01 5.233267499e+01 5.573504821e+01 5.562214259e+01 1.169633562e+01 2.825569677e+01 5.090446844e+01 1.320834361e+01 2.314233327e+01 1.72 5.293301000e+01 3.036372757e+01 4.939340104e+01 5.282198806e+01 5.271096613e+01 1.087220418e+01 2.642746726e+01 4.813751434e+01 1.217795438e+01 2.175752253e+01 1.74 5.013597583e+01 2.823952987e+01 4.658107907e+01 5.002681176e+01 4.991764769e+01 1.008490849e+01 2.468315573e+01 4.548555866e+01 1.119685856e+01 2.043056249e+01 1.76 4.745257534e+01 2.621892372e+01 4.389078856e+01 4.734524364e+01 4.723791194e+01 9.333058677e+00 2.301934848e+01 4.294433100e+01 1.026302219e+01 1.915933191e+01 1.78 4.487867841e+01 2.429748067e+01 4.131778892e+01 4.477315390e+01 4.466762939e+01 8.615312979e+00 2.143276276e+01 4.050970993e+01 9.374489871e+00 1.794178226e+01 1.80 4.241029603e+01 2.247094920e+01 3.885751318e+01 4.230655385e+01 4.220281167e+01 7.930376213e+00 1.992024194e+01 3.817771802e+01 8.529381863e+00 1.677593532e+01 1.82 4.004357564e+01 2.073524789e+01 3.650556183e+01 3.994159123e+01 3.983960683e+01 7.276998214e+00 1.847875079e+01 3.594451700e+01 7.725891240e+00 1.565988082e+01 1.84 3.777479664e+01 1.908645893e+01 3.425769690e+01 3.767454576e+01 3.757429489e+01 6.653972351e+00 1.710537099e+01 3.380640308e+01 6.962281174e+00 1.459177424e+01 1.86 3.560036608e+01 1.752082178e+01 3.210983624e+01 3.550182480e+01 3.540328352e+01 6.060134090e+00 1.579729675e+01 3.175980246e+01 6.236882318e+00 1.356983467e+01 1.88 3.351681444e+01 1.603472718e+01 3.005804802e+01 3.341995911e+01 3.332310378e+01 5.494359591e+00 1.455183066e+01 2.980126689e+01 5.548090271e+00 1.259234263e+01 1.90 3.152079154e+01 1.462471126e+01 2.809854536e+01 3.142559882e+01 3.133040610e+01 4.955564364e+00 1.336637962e+01 2.792746951e+01 4.894363156e+00 1.165763811e+01 1.92 2.960906265e+01 1.328744999e+01 2.622768124e+01 2.951550949e+01 2.942195632e+01 4.442701966e+00 1.223845092e+01 2.613520071e+01 4.274219266e+00 1.076411860e+01 1.94 2.777850463e+01 1.201975374e+01 2.444194348e+01 2.768656827e+01 2.759463190e+01 3.954762723e+00 1.116564857e+01 2.442136418e+01 3.686234810e+00 9.910237132e+00 1.96 2.602610228e+01 1.081856210e+01 2.273794999e+01 2.593576024e+01 2.584541820e+01 3.490772523e+00 1.014566961e+01 2.278297309e+01 3.129041741e+00 9.094500512e+00 1.98 2.434894473e+01 9.680938885e+00 2.111244411e+01 2.426017483e+01 2.417140493e+01 3.049791619e+00 9.176300657e+00 2.121714640e+01 2.601325657e+00 8.315467486e+00 2.00 2.274422203e+01 8.604067327e+00 1.956229014e+01 2.265700236e+01 2.256978268e+01 2.630913486e+00 8.255414572e+00 1.972110525e+01 2.101823781e+00 7.571747032e+00 2.02 2.120922176e+01 7.585245426e+00 1.808446909e+01 2.112353068e+01 2.103783960e+01 2.233263716e+00 7.380967201e+00 1.829216948e+01 1.629323023e+00 6.861996696e+00 2.04 1.974132583e+01 6.621881502e+00 1.667607441e+01 1.965714198e+01 1.957295812e+01 1.855998939e+00 6.550994273e+00 1.692775436e+01 1.182658101e+00 6.184920968e+00 2.06 1.833800730e+01 5.711489910e+00 1.533430807e+01 1.825530959e+01 1.817261187e+01 1.498305783e+00 5.763608403e+00 1.562536725e+01 7.607097407e-01 5.539269723e+00 2.08 1.699682742e+01 4.851686905e+00 1.405647662e+01 1.691559502e+01 1.683436262e+01 1.159399878e+00 5.016996204e+00 1.438260454e+01 3.624029385e-01 4.923836708e+00 2.10 1.571543261e+01 4.040186677e+00 1.283998748e+01 1.563564496e+01 1.555585731e+01 8.385248700e-01 4.309415502e+00 1.319714857e+01 -1.329471443e-02 4.337458074e+00 2.12 1.449155168e+01 3.274797523e+00 1.168234531e+01 1.441318849e+01 1.433482529e+01 5.349514899e-01 3.639192659e+00 1.206676476e+01 -3.673746416e-01 3.779010963e+00 2.14 1.332299308e+01 2.553418174e+00 1.058114854e+01 1.324603429e+01 1.316907551e+01 2.479766384e-01 3.004719989e+00 1.098929869e+01 -7.007888340e-01 3.247412135e+00 2.16 1.220764220e+01 1.874034254e+00 9.534085956e+00 1.213206803e+01 1.205649386e+01 -2.307749663e-02 2.404453273e+00 9.962673452e+00 -1.014451346e+00 2.741616642e+00 2.18 1.114345883e+01 1.234714876e+00 8.538933528e+00 1.106924974e+01 1.099504065e+01 -2.788642894e-01 1.836909361e+00 8.984886932e+00 -1.309239735e+00 2.260616545e+00 2.20 1.012847467e+01 6.336093671e-01 7.593551213e+00 1.005561136e+01 9.982748056e+00 -5.200135040e-01 1.300663870e+00 8.054009287e+00 -1.585996446e+00 1.803439669e+00 2.22 9.160790883e+00 6.894411556e-02 6.695879951e+00 9.089254320e+00 9.017717756e+00 -7.471320926e-01 7.943489552e-01 7.168180449e+00 -1.845530149e+00 1.369148402e+00 2.24 8.238575829e+00 -4.609804585e-01 5.843938750e+00 8.168347204e+00 8.098118578e+00 -9.608049658e-01 3.166511748e-01 6.325607737e+00 -2.088617027e+00 9.568385347e-01 2.26 7.360062750e+00 -9.577928228e-01 5.035821859e+00 7.291123498e+00 7.222184246e+00 -1.161595742e+00 -1.336905749e-01 5.524563543e+00 -2.316002008e+00 5.656381326e-01 2.28 6.523547613e+00 -1.423053136e+00 4.269696055e+00 6.455879405e+00 6.388211198e+00 -1.350047470e+00 -5.578870434e-01 4.763383089e+00 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