# 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 = Nb3Ta # 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 1.246530271e+03 nan nan 0.92 1.164885413e+03 nan nan 0.94 1.088289078e+03 nan nan 0.96 1.016442348e+03 nan nan 0.98 9.490633460e+02 1.301350611e+03 nan 1.00 8.858862964e+02 1.221060774e+03 nan 1.02 8.266606381e+02 1.145481845e+03 1.169331840e+03 1.04 7.711501812e+02 1.074347407e+03 1.100269544e+03 1.06 7.191323111e+02 1.007405636e+03 1.035055470e+03 1.08 6.703972352e+02 9.444185238e+02 9.734843828e+02 1.10 6.247472695e+02 8.851611422e+02 9.153615799e+02 1.12 5.819961645e+02 8.294209438e+02 8.605023707e+02 1.14 5.419684668e+02 7.769971004e+02 8.087315797e+02 1.16 5.044989155e+02 7.276998753e+02 7.598830722e+02 1.18 4.694318714e+02 6.813500282e+02 7.137993038e+02 1.20 4.366207770e+02 6.377782524e+02 6.703308926e+02 1.22 4.059276458e+02 5.968246395e+02 6.293362094e+02 1.24 3.772225794e+02 5.583381740e+02 5.906809909e+02 1.26 3.503833112e+02 5.221762535e+02 5.542379697e+02 1.28 3.252947746e+02 4.882042339e+02 5.198865225e+02 1.30 3.018486951e+02 4.562949992e+02 4.875123362e+02 1.32 2.799432044e+02 4.263285535e+02 4.570070895e+02 1.34 2.594824764e+02 3.981916342e+02 4.282681503e+02 1.36 2.403763823e+02 3.717773469e+02 4.011982881e+02 1.38 2.225401652e+02 3.469848180e+02 3.757054001e+02 1.40 2.058941327e+02 3.237188662e+02 3.517022508e+02 1.42 1.903633663e+02 3.018896927e+02 3.291062249e+02 1.44 1.758774466e+02 2.814125856e+02 3.078390915e+02 1.46 1.623701947e+02 2.622076417e+02 2.878267804e+02 1.48 1.497794267e+02 2.441995026e+02 2.689991697e+02 1.50 1.380467230e+02 2.273171047e+02 2.512898829e+02 1.52 1.271172094e+02 2.114934427e+02 2.346360974e+02 1.54 1.169393517e+02 1.966653455e+02 2.189783614e+02 1.56 1.074647604e+02 1.827732648e+02 2.042604201e+02 1.58 9.864800734e+01 1.697610742e+02 1.904290512e+02 1.60 9.044645246e+01 1.575758793e+02 1.774339074e+02 1.62 8.282007993e+01 1.461678383e+02 1.652273680e+02 1.64 7.573134392e+01 1.354899922e+02 1.537643972e+02 1.66 6.914502293e+01 1.254981038e+02 1.430024095e+02 1.68 6.302808237e+01 1.161505059e+02 1.329011419e+02 1.70 5.734954500e+01 1.074079569e+02 1.234225330e+02 1.72 5.208036863e+01 9.923350557e+01 1.145306071e+02 1.74 4.719333096e+01 9.159236168e+01 1.061913656e+02 1.76 4.266292080e+01 8.445177467e+01 9.837268251e+01 1.78 3.846523568e+01 7.778091845e+01 9.104420581e+01 1.80 3.457788523e+01 7.155078273e+01 8.417726420e+01 1.82 3.097990019e+01 6.573407006e+01 7.774477785e+01 1.84 2.765164658e+01 6.030509868e+01 7.172117411e+01 1.86 2.457474494e+01 5.523971067e+01 6.608230754e+01 1.88 2.173199411e+01 5.051518499e+01 6.080538368e+01 1.90 1.910729955e+01 4.611015552e+01 5.586888712e+01 1.92 1.668560577e+01 4.200453349e+01 5.125251302e+01 1.94 1.445283270e+01 3.817943415e+01 4.693710213e+01 1.96 1.239581582e+01 3.461710764e+01 4.290457930e+01 1.98 1.050224971e+01 3.130087358e+01 3.913789501e+01 2.00 8.760635044e+00 2.821505924e+01 3.562096999e+01 2.02 7.160228580e+00 2.534494136e+01 3.233864272e+01 2.04 5.690996184e+00 2.267669097e+01 2.927661956e+01 2.06 4.343568595e+00 2.019732141e+01 2.642142755e+01 2.08 3.109199832e+00 1.789463930e+01 2.376036969e+01 2.10 1.979728068e+00 1.575719811e+01 2.128148243e+01 2.12 9.475388377e-01 1.377425448e+01 1.897349550e+01 2.14 5.530453701e-03 1.193572694e+01 1.682579380e+01 2.16 -8.529185118e-01 1.023215693e+01 1.482838124e+01 2.18 -1.633979783e+00 8.654672072e+00 1.297184659e+01 2.20 -2.343404097e+00 7.194951498e+00 1.124733104e+01 2.22 -2.986548180e+00 5.845193125e+00 9.646497486e+00 2.24 -3.568400088e+00 4.598082846e+00 8.161501491e+00 2.26 -4.093603006e+00 3.446765408e+00 6.784963724e+00 2.28 -4.566477595e+00 2.384817000e+00 5.509943904e+00 2.30 -4.991042964e+00 1.406219403e+00 4.329916144e+00 2.32 -5.371036366e+00 5.053355957e-01 3.238745551e+00 2.34 -5.709931670e+00 -3.231132022e-01 2.230666150e+00 2.36 -6.010956695e+00 -1.084069180e+00 1.300259964e+00 2.38 -6.277109470e+00 -1.782158351e+00 4.424371895e-01 2.40 -6.511173480e+00 -2.421709752e+00 -3.475824895e-01 2.42 -6.715731964e+00 -3.006773554e+00 -1.074287640e+00 2.44 -6.893181313e+00 -3.541138122e+00 -1.741891834e+00 2.46 -7.045743630e+00 -4.028346050e+00 -2.354349470e+00 2.48 -7.175478491e+00 -4.471709294e+00 -2.915370771e+00 2.50 -7.284293974e+00 -4.874321245e+00 -3.428435936e+00 2.52 -7.373956971e+00 -5.239022422e+00 -3.896808515e+00 2.54 -7.446102857e+00 -5.568421704e+00 -4.323548076e+00 2.56 -7.502244530e+00 -5.864962704e+00 -4.711522137e+00 2.58 -7.543778628e+00 -6.130935887e+00 -5.063417459e+00 2.60 -7.571914730e+00 -6.368487599e+00 -5.381750726e+00 2.62 -7.587676587e+00 -6.579628570e+00 -5.668878593e+00 2.64 -7.592017130e+00 -6.766241960e+00 -5.927007212e+00 2.66 -7.585829521e+00 -6.930090942e+00 -6.158201210e+00 2.68 -7.569950653e+00 -7.072825857e+00 -6.364392154e+00 2.70 -7.545164446e+00 -7.195990972e+00 -6.547386558e+00 2.72 -7.512204954e+00 -7.301030843e+00 -6.708873430e+00 2.74 -7.471759303e+00 -7.389296325e+00 -6.850431383e+00 2.76 -7.424470456e+00 -7.462050240e+00 -6.973535362e+00 2.78 -7.370939831e+00 -7.520472714e+00 -7.079562971e+00 2.80 -7.311729755e+00 -7.565666211e+00 -7.169800442e+00 2.82 -7.247365793e+00 -7.598660283e+00 -7.245448273e+00 2.84 -7.178338938e+00 -7.620416039e+00 -7.307626522e+00 2.86 -7.105107675e+00 -7.631830355e+00 -7.357379814e+00 2.88 -7.028099929e+00 -7.633739659e+00 -7.395681759e+00 2.90 -6.947714899e+00 -7.626895714e+00 -7.423397472e+00 2.92 -6.864324793e+00 -7.611944955e+00 -7.441251461e+00 2.94 -6.778276455e+00 -7.589488831e+00 -7.449917114e+00 2.96 -6.689892903e+00 -7.560093589e+00 -7.450030391e+00 2.98 -6.599474781e+00 -7.524292197e+00 -7.442191787e+00 3.00 -6.507301719e+00 -7.482586163e+00 -7.426968201e+00 3.02 -6.413633621e+00 -7.435445106e+00 -7.404894708e+00 3.04 -6.318711878e+00 -7.383286283e+00 -7.376476238e+00 3.06 -6.222760506e+00 -7.326518064e+00 -7.342189175e+00 3.08 -6.125987222e+00 -7.265639302e+00 -7.302482871e+00 3.10 -6.028584457e+00 -7.200950161e+00 -7.257781087e+00 3.12 -5.930730309e+00 -7.132795174e+00 -7.208483352e+00 3.14 -5.832589437e+00 -7.061499093e+00 -7.154966267e+00 3.16 -5.734313908e+00 -6.987366694e+00 -7.097584725e+00 3.18 -5.636043993e+00 -6.910683877e+00 -7.036673087e+00 3.20 -5.537908913e+00 -6.831718725e+00 -6.972546280e+00 3.22 -5.440027543e+00 -6.750722496e+00 -6.905500854e+00 3.24 -5.342509075e+00 -6.667930566e+00 -6.835815975e+00 3.26 -5.245453643e+00 -6.583563317e+00 -6.763754368e+00 3.28 -5.148952906e+00 -6.497826984e+00 -6.689563219e+00 3.30 -5.053090602e+00 -6.410914449e+00 -6.613475019e+00 3.32 -4.957943063e+00 -6.323005996e+00 -6.535708374e+00 3.34 -4.863579707e+00 -6.234270026e+00 -6.456468769e+00 3.36 -4.770063495e+00 -6.144863729e+00 -6.375949289e+00 3.38 -4.677451357e+00 -6.054933727e+00 -6.294331312e+00 3.40 -4.585794606e+00 -5.964616672e+00 -6.211785156e+00 3.42 -4.495139311e+00 -5.874039821e+00 -6.128470697e+00 3.44 -4.405526655e+00 -5.783321574e+00 -6.044537954e+00 3.46 -4.316993278e+00 -5.692571986e+00 -5.960127643e+00 3.48 -4.229571584e+00 -5.601893247e+00 -5.875257471e+00 3.50 -4.143290041e+00 -5.511380140e+00 -5.787278397e+00 3.52 -4.058173460e+00 -5.421120473e+00 -5.689877443e+00 3.54 -3.974243257e+00 -5.331195485e+00 -5.595358871e+00 3.56 -3.891517694e+00 -5.241680232e+00 -5.511054469e+00 3.58 -3.810012112e+00 -5.152643950e+00 -5.426935918e+00 3.60 -3.729739150e+00 -5.064150404e+00 -5.343091686e+00 3.62 -3.650708941e+00 -4.976258206e+00 -5.259604487e+00 3.64 -3.572929309e+00 -4.889021128e+00 -5.176551616e+00 3.66 -3.496405940e+00 -4.802488389e+00 -5.094005255e+00 3.68 -3.421142557e+00 -4.716704931e+00 -5.012032772e+00 3.70 -3.347141072e+00 -4.631711678e+00 -4.930696996e+00 3.72 -3.274401732e+00 -4.547545779e+00 -4.850056478e+00 3.74 -3.202923262e+00 -4.464240841e+00 -4.770165734e+00 3.76 -3.132702988e+00 -4.381827148e+00 -4.691075474e+00 3.78 -3.063736963e+00 -4.300331863e+00 -4.612832814e+00 3.80 -2.996020076e+00 -4.219779227e+00 -4.535481474e+00 3.82 -2.929546161e+00 -4.140190739e+00 -4.459061963e+00 3.84 -2.864308095e+00 -4.061585333e+00 -4.383611745e+00 3.86 -2.800297891e+00 -3.983979538e+00 -4.309165392e+00 3.88 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-3.165364145e+00 4.24 -9.688990255e-01 -2.708218264e+00 -3.113295940e+00 4.26 -9.478965281e-01 -2.650060520e+00 -3.062403682e+00 4.28 -9.274007286e-01 -2.562619315e+00 -3.012665058e+00 4.30 -9.073740633e-01 -2.368052442e+00 -2.964053317e+00 4.32 -8.877877156e-01 -2.048192006e+00 -2.916536964e+00 4.34 -8.686195512e-01 -1.925816833e+00 -2.870079472e+00 4.36 -8.498523656e-01 -1.885266178e+00 -2.824639032e+00 4.38 -8.314724718e-01 -1.845473318e+00 -2.780168358e+00 4.40 -8.117385204e-01 -1.806428099e+00 -2.736614586e+00 4.42 -7.596876257e-01 -1.768120284e+00 -2.693919293e+00 4.44 -5.939263446e-01 -1.730539572e+00 -2.652018670e+00 4.46 -6.760921008e-01 -1.693675613e+00 -2.610843897e+00 4.48 -4.750309967e-01 -1.657518022e+00 -2.570321745e+00 4.50 -4.629812996e-01 -1.622056394e+00 -2.530375447e+00 4.52 -4.512073454e-01 -1.587280316e+00 -2.490925852e+00 4.54 -4.397041218e-01 -1.553179379e+00 -2.451892874e+00 4.56 -4.284666451e-01 -1.519743186e+00 -2.413197219e+00 4.58 -4.174899641e-01 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