# 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 = HfNb3 # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 7.656985017e+02 nan nan 0.92 7.202058563e+02 nan nan 0.94 6.772340666e+02 nan nan 0.96 6.366500748e+02 nan nan 0.98 5.983275669e+02 7.897244213e+02 nan 1.00 5.621466423e+02 7.456737321e+02 nan 1.02 5.279935002e+02 7.039316388e+02 7.161855822e+02 1.04 4.957601398e+02 6.643821053e+02 6.779275039e+02 1.06 4.653440755e+02 6.269147305e+02 6.415751171e+02 1.08 4.366480651e+02 5.914244835e+02 6.070379634e+02 1.10 4.095798515e+02 5.578114490e+02 5.742297089e+02 1.12 3.840519164e+02 5.259805862e+02 5.430679626e+02 1.14 3.599812457e+02 4.958414979e+02 5.134741028e+02 1.16 3.372891063e+02 4.673082101e+02 4.853731108e+02 1.18 3.159008338e+02 4.402989628e+02 4.586934108e+02 1.20 2.957456300e+02 4.147360092e+02 4.333667187e+02 1.22 2.767563703e+02 3.905454249e+02 4.093278950e+02 1.24 2.588694204e+02 3.676569260e+02 3.865148059e+02 1.26 2.420244620e+02 3.460036952e+02 3.648681893e+02 1.28 2.261643264e+02 3.255222162e+02 3.443315269e+02 1.30 2.112348370e+02 3.061521163e+02 3.248509222e+02 1.32 1.971846583e+02 2.878360150e+02 3.063749830e+02 1.34 1.839651534e+02 2.705193812e+02 2.888547094e+02 1.36 1.715302476e+02 2.541503961e+02 2.722433868e+02 1.38 1.598362991e+02 2.386798225e+02 2.564964833e+02 1.40 1.488419755e+02 2.240608808e+02 2.415715515e+02 1.42 1.385081370e+02 2.102491304e+02 2.274281348e+02 1.44 1.287977248e+02 1.972023565e+02 2.140276776e+02 1.46 1.196756552e+02 1.848804625e+02 2.013334395e+02 1.48 1.111087187e+02 1.732453676e+02 1.893104131e+02 1.50 1.030654844e+02 1.622609088e+02 1.779252455e+02 1.52 9.551620851e+01 1.518927474e+02 1.671461636e+02 1.54 8.843274823e+01 1.421082810e+02 1.569429016e+02 1.56 8.178847906e+01 1.328765580e+02 1.472866330e+02 1.58 7.555821668e+01 1.241681975e+02 1.381499046e+02 1.60 6.971814252e+01 1.159553126e+02 1.295065742e+02 1.62 6.424573310e+01 1.082114366e+02 1.213317500e+02 1.64 5.911969281e+01 1.009114541e+02 1.136017338e+02 1.66 5.431989014e+01 9.403153401e+01 1.062939658e+02 1.68 4.982729699e+01 8.754906673e+01 9.938697278e+01 1.70 4.562393107e+01 8.144260368e+01 9.286031741e+01 1.72 4.169280119e+01 7.569179990e+01 8.669455081e+01 1.74 3.801785526e+01 7.027735962e+01 8.087116676e+01 1.76 3.458393081e+01 6.518098429e+01 7.537255802e+01 1.78 3.137670801e+01 6.038532309e+01 7.018197455e+01 1.80 2.838266537e+01 5.587392579e+01 6.528348377e+01 1.82 2.558903755e+01 5.163119790e+01 6.066193232e+01 1.84 2.298377525e+01 4.764235794e+01 5.630290982e+01 1.86 2.055550706e+01 4.389339685e+01 5.219271407e+01 1.88 1.829350336e+01 4.037103921e+01 4.831831782e+01 1.90 1.618764199e+01 3.706270650e+01 4.466733717e+01 1.92 1.422837564e+01 3.395648205e+01 4.122800124e+01 1.94 1.240670105e+01 3.104107764e+01 3.798912327e+01 1.96 1.071412960e+01 2.830580185e+01 3.494007305e+01 1.98 9.142659565e+00 2.574052974e+01 3.207075038e+01 2.00 7.684749741e+00 2.333567419e+01 2.937156004e+01 2.02 6.333294406e+00 2.108215875e+01 2.683338796e+01 2.04 5.081599624e+00 1.897139158e+01 2.444757822e+01 2.06 3.923360752e+00 1.699524079e+01 2.220591123e+01 2.08 2.852641119e+00 1.514601094e+01 2.010058282e+01 2.10 1.863851820e+00 1.341642066e+01 1.812418434e+01 2.12 9.517325572e-01 1.179958147e+01 1.626968365e+01 2.14 1.113334938e-01 1.028897753e+01 1.453040701e+01 2.16 -6.620019518e-01 8.878446456e+00 1.290002172e+01 2.18 -1.372653399e+00 7.562161102e+00 1.137251968e+01 2.20 -2.024738946e+00 6.334612169e+00 9.942201645e+00 2.22 -2.622129787e+00 5.190591737e+00 8.603662158e+00 2.24 -3.168464065e+00 4.125177609e+00 7.351775306e+00 2.26 -3.667159985e+00 3.133718410e+00 6.181681027e+00 2.28 -4.121428225e+00 2.211819447e+00 5.088772101e+00 2.30 -4.534283692e+00 1.355329281e+00 4.068681758e+00 2.32 -4.908556646e+00 5.603269503e-01 3.117271825e+00 2.34 -5.246903228e+00 -1.768901450e-01 2.230621468e+00 2.36 -5.551815419e+00 -8.598177550e-01 1.405016444e+00 2.38 -5.825630467e+00 -1.491755725e+00 6.369388491e-01 2.40 -6.070539802e+00 -2.075816916e+00 -7.694262849e-02 2.42 -6.288597465e+00 -2.614933079e+00 -7.397820120e-01 2.44 -6.481728081e+00 -3.111869284e+00 -1.354564899e+00 2.46 -6.651734397e+00 -3.569234289e+00 -1.924116889e+00 2.48 -6.800300865e+00 -3.989488878e+00 -2.451111633e+00 2.50 -6.928994001e+00 -4.374953758e+00 -2.938078485e+00 2.52 -7.039278704e+00 -4.727817060e+00 -3.387409784e+00 2.54 -7.132526262e+00 -5.050141461e+00 -3.801367811e+00 2.56 -7.210019855e+00 -5.343870940e+00 -4.182091386e+00 2.58 -7.272959748e+00 -5.610837954e+00 -4.531602161e+00 2.60 -7.322468199e+00 -5.852774255e+00 -4.851810614e+00 2.62 -7.359594094e+00 -6.071312736e+00 -5.144521745e+00 2.64 -7.385317173e+00 -6.267990177e+00 -5.411440495e+00 2.66 -7.400551668e+00 -6.444252529e+00 -5.654176919e+00 2.68 -7.406163052e+00 -6.601459921e+00 -5.874251082e+00 2.70 -7.402964204e+00 -6.740891427e+00 -6.073097739e+00 2.72 -7.391709788e+00 -6.863749568e+00 -6.252070776e+00 2.74 -7.373103430e+00 -6.971164578e+00 -6.412447429e+00 2.76 -7.347799552e+00 -7.064198192e+00 -6.555431914e+00 2.78 -7.316406456e+00 -7.143843675e+00 -6.682153539e+00 2.80 -7.279489224e+00 -7.211030883e+00 -6.793672494e+00 2.82 -7.237572458e+00 -7.266633158e+00 -6.890988476e+00 2.84 -7.191142854e+00 -7.311470599e+00 -6.975044011e+00 2.86 -7.140651627e+00 -7.346313077e+00 -7.046727463e+00 2.88 -7.086516796e+00 -7.371883083e+00 -7.106875904e+00 2.90 -7.029125334e+00 -7.388858429e+00 -7.156277828e+00 2.92 -6.968835188e+00 -7.397874796e+00 -7.195675745e+00 2.94 -6.905977183e+00 -7.399528155e+00 -7.225768637e+00 2.96 -6.840856809e+00 -7.394377049e+00 -7.247214290e+00 2.98 -6.773755905e+00 -7.382945970e+00 -7.260633337e+00 3.00 -6.704934235e+00 -7.365731340e+00 -7.266617260e+00 3.02 -6.634630978e+00 -7.343190969e+00 -7.265723678e+00 3.04 -6.563066118e+00 -7.315662394e+00 -7.258475886e+00 3.06 -6.490441757e+00 -7.283520374e+00 -7.245364760e+00 3.08 -6.416943340e+00 -7.247540621e+00 -7.226850573e+00 3.10 -6.342740813e+00 -7.207825255e+00 -7.203364710e+00 3.12 -6.267989701e+00 -7.164700169e+00 -7.175311297e+00 3.14 -6.192832124e+00 -7.118474069e+00 -7.143068743e+00 3.16 -6.117397747e+00 -7.069434709e+00 -7.106991205e+00 3.18 -6.041804673e+00 -7.017850169e+00 -7.067409974e+00 3.20 -5.966160275e+00 -6.963970057e+00 -7.024634786e+00 3.22 -5.890561979e+00 -6.908026650e+00 -6.978955074e+00 3.24 -5.815097994e+00 -6.850235960e+00 -6.930641135e+00 3.26 -5.739847998e+00 -6.790798749e+00 -6.879945258e+00 3.28 -5.664883774e+00 -6.729901481e+00 -6.827102771e+00 3.30 -5.590269813e+00 -6.667717220e+00 -6.772333046e+00 3.32 -5.516063867e+00 -6.604406479e+00 -6.715840444e+00 3.34 -5.442317477e+00 -6.540118015e+00 -6.657815209e+00 3.36 -5.369076454e+00 -6.474989582e+00 -6.598434315e+00 3.38 -5.296381336e+00 -6.409148637e+00 -6.537862269e+00 3.40 -5.224267810e+00 -6.342713009e+00 -6.476251862e+00 3.42 -5.152767111e+00 -6.275791523e+00 -6.413744892e+00 3.44 -5.081906383e+00 -6.208484592e+00 -6.350472833e+00 3.46 -5.011709025e+00 -6.140884769e+00 -6.286557476e+00 3.48 -4.942195010e+00 -6.073077272e+00 -6.221974750e+00 3.50 -4.873381177e+00 -6.005140473e+00 -6.153505377e+00 3.52 -4.805281509e+00 -5.937146359e+00 -6.073518896e+00 3.54 -4.737907389e+00 -5.869160962e+00 -5.996725587e+00 3.56 -4.671267832e+00 -5.801244771e+00 -5.931923810e+00 3.58 -4.605369708e+00 -5.733453111e+00 -5.867026885e+00 3.60 -4.540217947e+00 -5.665836500e+00 -5.802103313e+00 3.62 -4.475815721e+00 -5.598440987e+00 -5.737215958e+00 3.64 -4.412164623e+00 -5.531308465e+00 -5.672422422e+00 3.66 -4.349264825e+00 -5.464476970e+00 -5.607775391e+00 3.68 -4.287115229e+00 -5.397980954e+00 -5.543322967e+00 3.70 -4.225713600e+00 -5.331851547e+00 -5.479108981e+00 3.72 -4.165056695e+00 -5.266116798e+00 -5.415173281e+00 3.74 -4.105140375e+00 -5.200801903e+00 -5.351552008e+00 3.76 -4.045959717e+00 -5.135929418e+00 -5.288277855e+00 3.78 -3.987509106e+00 -5.071519457e+00 -5.225380312e+00 3.80 -3.929782327e+00 -5.007589878e+00 -5.162885888e+00 3.82 -3.872772647e+00 -4.944156456e+00 -5.100818331e+00 3.84 -3.816472889e+00 -4.881233047e+00 -5.039198826e+00 3.86 -3.760875500e+00 -4.818831737e+00 -4.978046186e+00 3.88 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-3.968295201e+00 4.24 -2.520721215e+00 -3.739444636e+00 -3.917472494e+00 4.26 -2.485657819e+00 -3.686252365e+00 -3.867199685e+00 4.28 -2.450939199e+00 -3.590055259e+00 -3.817473285e+00 4.30 -2.416562129e+00 -3.330223690e+00 -3.768289516e+00 4.32 -2.382523547e+00 -2.834651498e+00 -3.719644345e+00 4.34 -2.348820549e+00 -2.645053577e+00 -3.671533518e+00 4.36 -2.315450381e+00 -2.607252796e+00 -3.623952591e+00 4.38 -2.282410434e+00 -2.569951658e+00 -3.576896958e+00 4.40 -2.245817582e+00 -2.533142205e+00 -3.530361877e+00 4.42 -2.135664578e+00 -2.496816550e+00 -3.484342495e+00 4.44 -1.768416386e+00 -2.460966888e+00 -3.438833866e+00 4.46 -1.052955688e+00 -2.425585498e+00 -3.393830975e+00 4.48 -4.750309967e-01 -2.390664759e+00 -3.349328752e+00 4.50 -4.629812996e-01 -2.356197148e+00 -3.305322090e+00 4.52 -4.512073454e-01 -2.322175255e+00 -3.261805863e+00 4.54 -4.397041218e-01 -2.288591779e+00 -3.218774932e+00 4.56 -4.284666451e-01 -2.255439539e+00 -3.176224161e+00 4.58 -4.174899641e-01 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