# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Duan-X-Xie-F-Guo-X-et-al--Ta-He # implementation = 2019--Duan-X--Ta-He--LAMMPS--ipr1 # composition = HeTa3 # 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 nan nan nan 0.92 6.979887537e+02 nan nan 0.94 6.385272596e+02 nan nan 0.96 5.843081553e+02 nan nan 0.98 5.348152837e+02 nan nan 1.00 4.896481812e+02 nan nan 1.02 4.483044589e+02 nan nan 1.04 4.104827951e+02 6.011905323e+02 6.780789683e+02 1.06 3.758905912e+02 5.539303429e+02 6.264002238e+02 1.08 3.441625342e+02 5.105239718e+02 5.788035940e+02 1.10 3.150750199e+02 4.705275895e+02 5.348962406e+02 1.12 2.884555137e+02 4.336544433e+02 4.944070510e+02 1.14 2.640763611e+02 3.997002364e+02 4.570717676e+02 1.16 2.416935838e+02 3.684629405e+02 4.225254394e+02 1.18 2.211859224e+02 3.396696780e+02 3.905267653e+02 1.20 2.024407705e+02 3.131085595e+02 3.609692163e+02 1.22 1.853200326e+02 2.885467684e+02 3.337018873e+02 1.24 1.696318820e+02 2.658659442e+02 3.085052515e+02 1.26 1.552442964e+02 2.449926315e+02 2.851610728e+02 1.28 1.420775802e+02 2.258339302e+02 2.635575734e+02 1.30 1.300586030e+02 2.082245859e+02 2.435733975e+02 1.32 1.190892426e+02 1.920089671e+02 2.251060468e+02 1.34 1.090525311e+02 1.770872243e+02 2.080452346e+02 1.36 9.986815636e+01 1.633551106e+02 1.922643676e+02 1.38 9.145485380e+01 1.507062341e+02 1.776562459e+02 1.40 8.375858317e+01 1.390372864e+02 1.641156598e+02 1.42 7.672858668e+01 1.282899313e+02 1.515865905e+02 1.44 7.031489272e+01 1.184056000e+02 1.400184470e+02 1.46 6.446513266e+01 1.093002092e+02 1.293557262e+02 1.48 5.912470559e+01 1.009017767e+02 1.195226833e+02 1.50 5.419918576e+01 9.313905663e+01 1.104407427e+02 1.52 4.963361589e+01 8.596144384e+01 1.020560035e+02 1.54 4.538434090e+01 7.932249885e+01 9.431856932e+01 1.56 4.141816740e+01 7.317994990e+01 8.717223645e+01 1.58 3.773012926e+01 6.749724118e+01 8.054871586e+01 1.60 3.431608135e+01 6.223325920e+01 7.442383310e+01 1.62 3.116736933e+01 5.734547132e+01 6.878242690e+01 1.64 2.826430097e+01 5.281162251e+01 6.360863150e+01 1.66 2.556947649e+01 4.859869212e+01 5.886702292e+01 1.68 2.306514070e+01 4.467036687e+01 5.446087561e+01 1.70 2.073776225e+01 4.101866010e+01 5.034589470e+01 1.72 1.857522257e+01 3.762733034e+01 4.650119257e+01 1.74 1.656669007e+01 3.447918709e+01 4.290705424e+01 1.76 1.470248053e+01 3.155486344e+01 3.954510816e+01 1.78 1.297370211e+01 2.883085454e+01 3.639855574e+01 1.80 1.136802364e+01 2.629380023e+01 3.345243449e+01 1.82 9.871552287e+00 2.393069914e+01 3.069338826e+01 1.84 8.491552453e+00 2.172899675e+01 2.810764944e+01 1.86 7.227604842e+00 1.967676339e+01 2.567337751e+01 1.88 6.078206375e+00 1.776280119e+01 2.338414657e+01 1.90 5.039813564e+00 1.597672500e+01 2.123831115e+01 1.92 4.105540063e+00 1.430898364e+01 1.923426874e+01 1.94 3.258616526e+00 1.275086299e+01 1.736890874e+01 1.96 2.488860062e+00 1.129450872e+01 1.563666247e+01 1.98 1.789842628e+00 9.938269206e+00 1.402443240e+01 2.00 1.155398745e+00 8.680183047e+00 1.251786065e+01 2.02 5.795890111e-01 7.516518568e+00 1.110989260e+01 2.04 5.664176409e-02 6.440798514e+00 9.797805160e+00 2.06 -4.190071594e-01 5.445896498e+00 8.582239560e+00 2.08 -8.526112019e-01 4.523420712e+00 7.456875805e+00 2.10 -1.248966335e+00 3.669371741e+00 6.415603963e+00 2.12 -1.612214636e+00 2.880782611e+00 5.452770057e+00 2.14 -1.945835880e+00 2.154967601e+00 4.563069376e+00 2.16 -2.252585292e+00 1.482039456e+00 3.741352914e+00 2.18 -2.534656870e+00 8.568866949e-01 2.982694286e+00 2.20 -2.793756654e+00 2.803760131e-01 2.282221706e+00 2.22 -3.031273510e+00 -2.484080641e-01 1.635283299e+00 2.24 -3.248398470e+00 -7.288766402e-01 1.037390714e+00 2.26 -3.446200190e+00 -1.160704022e+00 4.844325514e-01 2.28 -3.626283714e+00 -1.544978076e+00 -2.726239279e-02 2.30 -3.793480443e+00 -1.885538771e+00 -5.009194089e-01 2.32 -3.948124394e+00 -2.192304065e+00 -9.392204973e-01 2.34 -4.089302042e+00 -2.469490006e+00 -1.344408672e+00 2.36 -4.215764169e+00 -2.720074380e+00 -1.718358482e+00 2.38 -4.326748696e+00 -2.946937486e+00 -2.066202724e+00 2.40 -4.422104428e+00 -3.152741993e+00 -2.394658910e+00 2.42 -4.502183724e+00 -3.339863153e+00 -2.702322383e+00 2.44 -4.568139872e+00 -3.510327469e+00 -2.987052448e+00 2.46 -4.623928599e+00 -3.665803274e+00 -3.246663559e+00 2.48 -4.671206193e+00 -3.807628421e+00 -3.479380959e+00 2.50 -4.710721796e+00 -3.936860661e+00 -3.684217169e+00 2.52 -4.743067538e+00 -4.054339925e+00 -3.861165910e+00 2.54 -4.768273917e+00 -4.160642616e+00 -4.011836958e+00 2.56 -4.786246089e+00 -4.256276127e+00 -4.142990385e+00 2.58 -4.796921885e+00 -4.341931877e+00 -4.257069141e+00 2.60 -4.800265997e+00 -4.418180027e+00 -4.355182461e+00 2.62 -4.796257646e+00 -4.485573976e+00 -4.438426592e+00 2.64 -4.784879719e+00 -4.544711406e+00 -4.507944759e+00 2.66 -4.766119984e+00 -4.596151107e+00 -4.564621823e+00 2.68 -4.739974014e+00 -4.640409136e+00 -4.609821643e+00 2.70 -4.706450909e+00 -4.677963914e+00 -4.645050257e+00 2.72 -4.665580023e+00 -4.709072720e+00 -4.671763243e+00 2.74 -4.617416716e+00 -4.733777831e+00 -4.691325880e+00 2.76 -4.562045765e+00 -4.752160147e+00 -4.704993196e+00 2.78 -4.499580648e+00 -4.764305781e+00 -4.713863629e+00 2.80 -4.430159617e+00 -4.770252631e+00 -4.718856820e+00 2.82 -4.353938285e+00 -4.769994010e+00 -4.720401771e+00 2.84 -4.271080180e+00 -4.763572216e+00 -4.718453342e+00 2.86 -4.181754435e+00 -4.751062655e+00 -4.712982393e+00 2.88 -4.086124239e+00 -4.732570820e+00 -4.703996612e+00 2.90 -3.984353227e+00 -4.708229024e+00 -4.691530565e+00 2.92 -3.876609908e+00 -4.678193146e+00 -4.675639243e+00 2.94 -3.763084538e+00 -4.642638752e+00 -4.656394896e+00 2.96 -3.644007801e+00 -4.601756360e+00 -4.633884609e+00 2.98 -3.519683731e+00 -4.555745890e+00 -4.608208132e+00 3.00 -3.390516275e+00 -4.504809421e+00 -4.579473647e+00 3.02 -3.257041555e+00 -4.449148208e+00 -4.547799094e+00 3.04 -3.119954448e+00 -4.388956531e+00 -4.513305298e+00 3.06 -2.980123001e+00 -4.324416350e+00 -4.476111384e+00 3.08 -2.838586840e+00 -4.255697055e+00 -4.436330118e+00 3.10 -2.696536775e+00 -4.182960173e+00 -4.394069782e+00 3.12 -2.555273031e+00 -4.106357635e+00 -4.349420690e+00 3.14 -2.416144887e+00 -4.026043934e+00 -4.302460950e+00 3.16 -2.280477460e+00 -3.942181998e+00 -4.253246747e+00 3.18 -2.149496039e+00 -3.854957161e+00 -4.201817096e+00 3.20 -2.024250916e+00 -3.764583963e+00 -4.148185761e+00 3.22 -1.905578784e+00 -3.671322768e+00 -4.092331780e+00 3.24 -1.794057724e+00 -3.575482431e+00 -4.034272641e+00 3.26 -1.689992850e+00 -3.477424395e+00 -3.973948994e+00 3.28 -1.593441452e+00 -3.377562983e+00 -3.911313390e+00 3.30 -1.504241301e+00 -3.276353077e+00 -3.846309473e+00 3.32 -1.422050781e+00 -3.174275534e+00 -3.778878034e+00 3.34 -1.346396987e+00 -3.071816449e+00 -3.708960970e+00 3.36 -1.276719065e+00 -2.969443754e+00 -3.636504500e+00 3.38 -1.212410396e+00 -2.867582086e+00 -3.561461302e+00 3.40 -1.152851332e+00 -2.766592175e+00 -3.483791466e+00 3.42 -1.097434408e+00 -2.666755134e+00 -3.403462320e+00 3.44 -1.045583739e+00 -2.568262272e+00 -3.320447367e+00 3.46 -9.967651036e-01 -2.471214002e+00 -3.234724779e+00 3.48 -9.504935582e-01 -2.375623867e+00 -3.146275944e+00 3.50 -9.063358375e-01 -2.281429807e+00 -3.055084478e+00 3.52 -8.639104918e-01 -2.188508025e+00 -2.961136455e+00 3.54 -8.228865213e-01 -2.096691659e+00 -2.864424092e+00 3.56 -7.829813230e-01 -2.006107943e+00 -2.764947747e+00 3.58 -7.439585301e-01 -1.917280272e+00 -2.662722607e+00 3.60 -7.056257395e-01 -1.829874909e+00 -2.557789520e+00 3.62 -6.678340711e-01 -1.743500464e+00 -2.450221737e+00 3.64 -6.304759359e-01 -1.657782937e+00 -2.340141282e+00 3.66 -5.934829065e-01 -1.572392656e+00 -2.227727190e+00 3.68 -5.577692556e-01 -1.487074351e+00 -2.113232338e+00 3.70 -5.243765327e-01 -1.401667493e+00 -1.996990484e+00 3.72 -4.930414241e-01 -1.316122948e+00 -1.879426281e+00 3.74 -4.634148675e-01 -1.230517502e+00 -1.761057438e+00 3.76 -4.351523133e-01 -1.145051765e+00 -1.642491694e+00 3.78 -4.079166282e-01 -1.060042659e+00 -1.524417344e+00 3.80 -3.814042892e-01 -9.759212342e-01 -1.407586308e+00 3.82 -3.553605700e-01 -8.936405023e-01 -1.292791229e+00 3.84 -3.295920627e-01 -8.140007076e-01 -1.180836042e+00 3.86 -3.039748823e-01 -7.374551858e-01 -1.072504418e+00 3.88 -2.784579756e-01 -6.644247635e-01 -9.685275021e-01 3.90 -2.530618102e-01 -5.952775783e-01 -8.695540790e-01 3.92 -2.278702798e-01 -5.302921155e-01 -7.761257903e-01 3.94 -2.035807235e-01 -4.697287277e-01 -6.886592108e-01 3.96 -1.811580627e-01 -4.136987402e-01 -6.074369263e-01 3.98 -1.606142596e-01 -3.622482537e-01 -5.326057504e-01 4.00 -1.419138725e-01 -3.153417408e-01 -4.641832869e-01 4.02 -1.249957751e-01 -2.728705353e-01 -4.020701779e-01 4.04 -1.097778011e-01 -2.346647551e-01 -3.460678048e-01 4.06 -9.616173798e-02 -2.005056796e-01 -2.958969602e-01 4.08 -8.403827562e-02 -1.701387542e-01 -2.512177092e-01 4.10 -7.329159011e-02 -1.433472185e-01 -2.117403671e-01 4.12 -6.380335925e-02 -1.206577926e-01 -1.782846798e-01 4.14 -5.545613513e-02 -1.019189157e-01 -1.506478832e-01 4.16 -4.813600119e-02 -8.667351727e-02 -1.281645643e-01 4.18 -4.173452516e-02 -7.444272270e-02 -1.101328862e-01 4.20 -3.615008722e-02 -6.474630266e-02 -9.584587895e-02 4.22 -3.128870954e-02 -5.711648774e-02 -8.461271505e-02 4.24 -2.706390310e-02 -5.110790717e-02 -7.577406054e-02 4.26 -2.339754375e-02 -4.630996997e-02 -6.872102671e-02 4.28 -2.022040471e-02 -4.235465653e-02 -6.290720855e-02 4.30 -1.747044446e-02 -3.892283309e-02 -5.785843530e-02 4.32 -1.509246799e-02 -3.574876747e-02 -5.317976349e-02 4.34 -1.303767631e-02 -3.262198644e-02 -4.855922103e-02 4.36 -1.126314585e-02 -2.938864858e-02 -4.376834383e-02 4.38 -9.731280399e-03 -2.595002810e-02 -3.866035555e-02 4.40 -8.409264928e-03 -2.245697039e-02 -3.346281729e-02 4.42 -7.268540325e-03 -1.941319160e-02 -2.893242435e-02 4.44 -6.284310711e-03 -1.678595368e-02 -2.502070398e-02 4.46 -5.435089864e-03 -1.451841485e-02 -2.164359404e-02 4.48 -4.702289424e-03 -1.256133458e-02 -1.872825002e-02 4.50 -4.069849081e-03 -1.087205675e-02 -1.621144133e-02 4.52 -3.523907318e-03 -9.413695914e-03 -1.403841151e-02 4.54 -3.052510302e-03 -8.154400534e-03 -1.215172129e-02 4.56 -2.645355963e-03 -7.066694517e-03 -1.053099774e-02 4.58 -2.293570012e-03 -6.126894284e-03 -9.130603128e-03 4.60 -1.989510653e-03 -5.314596390e-03 -7.920163895e-03 4.62 -1.726598854e-03 -4.612229672e-03 -6.873514973e-03 4.64 -1.499171195e-03 -4.004665410e-03 -5.968123493e-03 4.66 -1.302352567e-03 -3.478879117e-03 -5.184587646e-03 4.68 -1.131946216e-03 -3.023657836e-03 -4.506202296e-03 4.70 -9.843389164e-04 -2.629347363e-03 -3.918583402e-03 4.72 -8.564192830e-04 -2.287634277e-03 -3.409343887e-03 4.74 -7.455074527e-04 -1.991358202e-03 -2.967814295e-03 4.76 -6.492946055e-04 -1.734350259e-03 -2.584802306e-03 4.78 -5.657909730e-04 -1.511294149e-03 -2.252385887e-03 4.80 -4.932811614e-04 -1.317606771e-03 -1.963735471e-03 4.82 -4.302857682e-04 -1.149335636e-03 -1.712961151e-03 4.84 -3.755284115e-04 -1.003070749e-03 -1.494981394e-03 4.86 -3.279074111e-04 -8.758689264e-04 -1.305410280e-03 4.88 -2.864714654e-04 -7.651887850e-04 -1.140460636e-03 4.90 -2.503987572e-04 -6.688349057e-04 -9.968608329e-04 4.92 -2.189790017e-04 -5.849098565e-04 -8.717832951e-04 4.94 -1.915980208e-04 -5.117729721e-04 -7.627830762e-04 4.96 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