# 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 = NbTa # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan 1.306513152e+03 1.306513152e+03 nan nan 0.80 nan nan nan nan 1.227836755e+03 1.227836755e+03 nan nan 0.82 nan nan nan nan 1.153596314e+03 1.153596314e+03 nan nan 0.84 nan nan nan nan 1.083554349e+03 1.083554349e+03 nan nan 0.86 nan nan nan nan 1.017485551e+03 1.017485551e+03 nan nan 0.88 nan nan nan nan 9.551761822e+02 9.551761822e+02 nan nan 0.90 1.482554246e+03 1.482554246e+03 nan nan 8.964234997e+02 8.964234997e+02 nan nan 0.92 1.392221670e+03 1.392221670e+03 nan nan 8.410352156e+02 8.410352156e+02 nan nan 0.94 1.307038811e+03 1.307038811e+03 nan nan 7.888289756e+02 7.888289756e+02 nan nan 0.96 1.226727082e+03 1.226727082e+03 nan nan 7.396318653e+02 7.396318653e+02 nan nan 0.98 1.151022315e+03 1.151022315e+03 1.656989735e+03 1.656989735e+03 6.932799412e+02 6.932799412e+02 nan nan 1.00 1.079674041e+03 1.079674041e+03 1.557516724e+03 1.557516724e+03 6.496177821e+02 6.496177821e+02 1.550021907e+03 1.550021907e+03 1.02 1.012444809e+03 1.012444809e+03 1.463656119e+03 1.463656119e+03 6.084980639e+02 6.084980639e+02 1.457004668e+03 1.457004668e+03 1.04 9.491095301e+02 9.491095301e+02 1.375106400e+03 1.375106400e+03 5.697811547e+02 5.697811547e+02 1.369241795e+03 1.369241795e+03 1.06 8.894548626e+02 8.894548626e+02 1.291581571e+03 1.291581571e+03 5.333347282e+02 5.333347282e+02 1.286450341e+03 1.286450341e+03 1.08 8.332786208e+02 8.332786208e+02 1.212810400e+03 1.212810400e+03 4.990333974e+02 4.990333974e+02 1.208361972e+03 1.208361972e+03 1.10 7.803892146e+02 7.803892146e+02 1.138535676e+03 1.138535676e+03 4.667583655e+02 4.667583655e+02 1.134722243e+03 1.134722243e+03 1.12 7.306051155e+02 7.306051155e+02 1.068513515e+03 1.068513515e+03 4.363970930e+02 4.363970930e+02 1.065289901e+03 1.065289901e+03 1.14 6.837543500e+02 6.837543500e+02 1.002512692e+03 1.002512692e+03 4.078429827e+02 4.078429827e+02 9.998362312e+02 9.998362312e+02 1.16 6.396740162e+02 6.396740162e+02 9.403140138e+02 9.403140138e+02 3.809950783e+02 3.809950783e+02 9.381444241e+02 9.381444241e+02 1.18 5.982098242e+02 5.982098242e+02 8.817097102e+02 8.817097102e+02 3.557577786e+02 3.557577786e+02 8.800089818e+02 8.800089818e+02 1.20 5.592156607e+02 5.592156607e+02 8.265028657e+02 8.265028657e+02 3.320405657e+02 3.320405657e+02 8.252351495e+02 8.252351495e+02 1.22 5.225531719e+02 5.225531719e+02 7.745068720e+02 7.745068720e+02 3.097577462e+02 3.097577462e+02 7.736383745e+02 7.736383745e+02 1.24 4.880913696e+02 4.880913696e+02 7.255449100e+02 7.255449100e+02 2.888282054e+02 2.888282054e+02 7.250437924e+02 7.250437924e+02 1.26 4.557062554e+02 4.557062554e+02 6.794494568e+02 6.794494568e+02 2.691751733e+02 2.691751733e+02 6.792857385e+02 6.792857385e+02 1.28 4.252804630e+02 4.252804630e+02 6.360618151e+02 6.360618151e+02 2.507260020e+02 2.507260020e+02 6.362072815e+02 6.362072815e+02 1.30 3.967029195e+02 3.967029195e+02 5.952316677e+02 5.952316677e+02 2.334119547e+02 2.334119547e+02 5.956597823e+02 5.956597823e+02 1.32 3.698685220e+02 3.698685220e+02 5.568166523e+02 5.568166523e+02 2.171680044e+02 2.171680044e+02 5.575024725e+02 5.575024725e+02 1.34 3.446778305e+02 3.446778305e+02 5.206819571e+02 5.206819571e+02 2.019326431e+02 2.019326431e+02 5.216020538e+02 5.216020538e+02 1.36 3.210367773e+02 3.210367773e+02 4.866999379e+02 4.866999379e+02 1.876476998e+02 1.876476998e+02 4.878323187e+02 4.878323187e+02 1.38 2.988563886e+02 2.988563886e+02 4.547497517e+02 4.547497517e+02 1.742581685e+02 1.742581685e+02 4.560737875e+02 4.560737875e+02 1.40 2.780525217e+02 2.780525217e+02 4.247170093e+02 4.247170093e+02 1.617120435e+02 1.617120435e+02 4.262133645e+02 4.262133645e+02 1.42 2.585456148e+02 2.585456148e+02 3.964934463e+02 3.964934463e+02 1.499601643e+02 1.499601643e+02 3.981440118e+02 3.981440118e+02 1.44 2.402604485e+02 2.402604485e+02 3.699766075e+02 3.699766075e+02 1.389560669e+02 1.389560669e+02 3.717644370e+02 3.717644370e+02 1.46 2.231259203e+02 2.231259203e+02 3.450695496e+02 3.450695496e+02 1.286558434e+02 1.286558434e+02 3.469787988e+02 3.469787988e+02 1.48 2.070748302e+02 2.070748302e+02 3.216805573e+02 3.216805573e+02 1.190180085e+02 1.190180085e+02 3.236964258e+02 3.236964258e+02 1.50 1.920436757e+02 1.920436757e+02 2.997228733e+02 2.997228733e+02 1.100033722e+02 1.100033722e+02 3.018315493e+02 3.018315493e+02 1.52 1.779724594e+02 1.779724594e+02 2.791144424e+02 2.791144424e+02 1.015749195e+02 1.015749195e+02 2.813030500e+02 2.813030500e+02 1.54 1.648045039e+02 1.648045039e+02 2.597776681e+02 2.597776681e+02 9.369769591e+01 9.369769591e+01 2.620342167e+02 2.620342167e+02 1.56 1.524862778e+02 1.524862778e+02 2.416391806e+02 2.416391806e+02 8.633869856e+01 8.633869856e+01 2.439525174e+02 2.439525174e+02 1.58 1.409672296e+02 1.409672296e+02 2.246296178e+02 2.246296178e+02 7.946677314e+01 7.946677314e+01 2.269893817e+02 2.269893817e+02 1.60 1.301996301e+02 1.301996301e+02 2.086834159e+02 2.086834159e+02 7.305251575e+01 7.305251575e+01 2.110799944e+02 2.110799944e+02 1.62 1.201384230e+02 1.201384230e+02 1.937386112e+02 1.937386112e+02 6.706817989e+01 6.706817989e+01 1.961630986e+02 1.961630986e+02 1.64 1.107410830e+02 1.107410830e+02 1.797366518e+02 1.797366518e+02 6.148758826e+01 6.148758826e+01 1.821808098e+02 1.821808098e+02 1.66 1.019674806e+02 1.019674806e+02 1.666222183e+02 1.666222183e+02 5.628604877e+01 5.628604877e+01 1.690784385e+02 1.690784385e+02 1.68 9.377975483e+01 9.377975483e+01 1.543430540e+02 1.543430540e+02 5.144027510e+01 5.144027510e+01 1.568043223e+02 1.568043223e+02 1.70 8.614219168e+01 8.614219168e+01 1.428498038e+02 1.428498038e+02 4.692831126e+01 4.692831126e+01 1.453096661e+02 1.453096661e+02 1.72 7.902110874e+01 7.902110874e+01 1.320958603e+02 1.320958603e+02 4.272945979e+01 4.272945979e+01 1.345483905e+02 1.345483905e+02 1.74 7.238474624e+01 7.238474624e+01 1.220372190e+02 1.220372190e+02 3.882421407e+01 3.882421407e+01 1.244769881e+02 1.244769881e+02 1.76 6.620316328e+01 6.620316328e+01 1.126323400e+02 1.126323400e+02 3.519419369e+01 3.519419369e+01 1.150543865e+02 1.150543865e+02 1.78 6.044813944e+01 6.044813944e+01 1.038420165e+02 1.038420165e+02 3.182208338e+01 3.182208338e+01 1.062418193e+02 1.062418193e+02 1.80 5.509308171e+01 5.509308171e+01 9.562925112e+01 9.562925112e+01 2.869157510e+01 2.869157510e+01 9.800270241e+01 9.800270241e+01 1.82 5.011293594e+01 5.011293594e+01 8.795913710e+01 8.795913710e+01 2.578731300e+01 2.578731300e+01 9.030251791e+01 9.030251791e+01 1.84 4.548410295e+01 4.548410295e+01 8.079874673e+01 8.079874673e+01 2.309484131e+01 2.309484131e+01 8.310870276e+01 8.310870276e+01 1.86 4.118435922e+01 4.118435922e+01 7.411702502e+01 7.411702502e+01 2.060055505e+01 2.060055505e+01 7.639054414e+01 7.639054414e+01 1.88 3.719278124e+01 3.719278124e+01 6.788468864e+01 6.788468864e+01 1.829165303e+01 1.829165303e+01 7.011907943e+01 7.011907943e+01 1.90 3.348967431e+01 3.348967431e+01 6.207413043e+01 6.207413043e+01 1.615609359e+01 1.615609359e+01 6.426700188e+01 6.426700188e+01 1.92 3.005650471e+01 3.005650471e+01 5.665932870e+01 5.665932870e+01 1.418255254e+01 1.418255254e+01 5.880857087e+01 5.880857087e+01 1.94 2.687583549e+01 2.687583549e+01 5.161576102e+01 5.161576102e+01 1.236038320e+01 1.236038320e+01 5.371952680e+01 5.371952680e+01 1.96 2.393126579e+01 2.393126579e+01 4.692032280e+01 4.692032280e+01 1.067957882e+01 1.067957882e+01 4.897701057e+01 4.897701057e+01 1.98 2.120737312e+01 2.120737312e+01 4.255124986e+01 4.255124986e+01 9.130736667e+00 9.130736667e+00 4.455948708e+01 4.455948708e+01 2.00 1.868965881e+01 1.868965881e+01 3.848804503e+01 3.848804503e+01 7.705024227e+00 7.705024227e+00 4.044667271e+01 4.044667271e+01 2.02 1.636449638e+01 1.636449638e+01 3.471140877e+01 3.471140877e+01 6.394147148e+00 6.394147148e+00 3.661946677e+01 3.661946677e+01 2.04 1.421908251e+01 1.421908251e+01 3.120317315e+01 3.120317315e+01 5.190318824e+00 5.190318824e+00 3.305988624e+01 3.305988624e+01 2.06 1.224139070e+01 1.224139070e+01 2.794623946e+01 2.794623946e+01 4.086231663e+00 4.086231663e+00 2.975100418e+01 2.975100418e+01 2.08 1.042012744e+01 1.042012744e+01 2.492451907e+01 2.492451907e+01 3.075029911e+00 3.075029911e+00 2.667689128e+01 2.667689128e+01 2.10 8.744690593e+00 8.744690593e+00 2.212287727e+01 2.212287727e+01 2.150283836e+00 2.150283836e+00 2.382256041e+01 2.382256041e+01 2.12 7.205130087e+00 7.205130087e+00 1.952708028e+01 1.952708028e+01 1.305965408e+00 1.305965408e+00 2.117391425e+01 2.117391425e+01 2.14 5.792110738e+00 5.792110738e+00 1.712374488e+01 1.712374488e+01 5.364254526e-01 5.364254526e-01 1.871769557e+01 1.871769557e+01 2.16 4.496876967e+00 4.496876967e+00 1.490029075e+01 1.490029075e+01 -1.636264294e-01 -1.636264294e-01 1.644144016e+01 1.644144016e+01 2.18 3.311219550e+00 3.311219550e+00 1.284489543e+01 1.284489543e+01 -7.991512676e-01 -7.991512676e-01 1.433343232e+01 1.433343232e+01 2.20 2.227444066e+00 2.227444066e+00 1.094645155e+01 1.094645155e+01 -1.374787025e+00 -1.374787025e+00 1.238266267e+01 1.238266267e+01 2.22 1.238341073e+00 1.238341073e+00 9.194526394e+00 9.194526394e+00 -1.894874637e+00 -1.894874637e+00 1.057878819e+01 1.057878819e+01 2.24 3.371579770e-01 3.371579770e-01 7.579323672e+00 7.579323672e+00 -2.363474714e+00 -2.363474714e+00 8.912094498e+00 8.912094498e+00 2.26 -4.824276780e-01 -4.824276780e-01 6.091647245e+00 6.091647245e+00 -2.784383534e+00 -2.784383534e+00 7.373460014e+00 7.373460014e+00 2.28 -1.226333379e+00 -1.226333379e+00 4.722866867e+00 4.722866867e+00 -3.161148598e+00 -3.161148598e+00 5.954322160e+00 5.954322160e+00 2.30 -1.900095440e+00 -1.900095440e+00 3.464885787e+00 3.464885787e+00 -3.497083317e+00 -3.497083317e+00 4.646645363e+00 4.646645363e+00 2.32 -2.508891543e+00 -2.508891543e+00 2.310110012e+00 2.310110012e+00 -3.795280938e+00 -3.795280938e+00 3.442890723e+00 3.442890723e+00 2.34 -3.057561971e+00 -3.057561971e+00 1.251419339e+00 1.251419339e+00 -4.058627631e+00 -4.058627631e+00 2.335987411e+00 2.335987411e+00 2.36 -3.550629696e+00 -3.550629696e+00 2.821399075e-01 2.821399075e-01 -4.289814889e+00 -4.289814889e+00 1.319305578e+00 1.319305578e+00 2.38 -3.992319375e+00 -3.992319375e+00 -6.039817762e-01 -6.039817762e-01 -4.491351225e+00 -4.491351225e+00 3.866307226e-01 3.866307226e-01 2.40 -4.386575227e+00 -4.386575227e+00 -1.412803322e+00 -1.412803322e+00 -4.665573194e+00 -4.665573194e+00 -4.678604788e-01 -4.678604788e-01 2.42 -4.737077976e+00 -4.737077976e+00 -2.149809669e+00 -2.149809669e+00 -4.814655816e+00 -4.814655816e+00 -1.249623078e+00 -1.249623078e+00 2.44 -5.047260812e+00 -5.047260812e+00 -2.820134998e+00 -2.820134998e+00 -4.940622406e+00 -4.940622406e+00 -1.963765482e+00 -1.963765482e+00 2.46 -5.320324444e+00 -5.320324444e+00 -3.428583405e+00 -3.428583405e+00 -5.045353827e+00 -5.045353827e+00 -2.615069856e+00 -2.615069856e+00 2.48 -5.559251338e+00 -5.559251338e+00 -3.979648495e+00 -3.979648495e+00 -5.130597246e+00 -5.130597246e+00 -3.208011452e+00 -3.208011452e+00 2.50 -5.766819124e+00 -5.766819124e+00 -4.477531839e+00 -4.477531839e+00 -5.197974381e+00 -5.197974381e+00 -3.746776833e+00 -3.746776833e+00 2.52 -5.945613236e+00 -5.945613236e+00 -4.926160409e+00 -4.926160409e+00 -5.248989261e+00 -5.248989261e+00 -4.235281069e+00 -4.235281069e+00 2.54 -6.098038862e+00 -6.098038862e+00 -5.329203079e+00 -5.329203079e+00 -5.285035580e+00 -5.285035580e+00 -4.677184023e+00 -4.677184023e+00 2.56 -6.226332176e+00 -6.226332176e+00 -5.690086156e+00 -5.690086156e+00 -5.307403600e+00 -5.307403600e+00 -5.075905672e+00 -5.075905672e+00 2.58 -6.332570945e+00 -6.332570945e+00 -6.012008058e+00 -6.012008058e+00 -5.317286675e+00 -5.317286675e+00 -5.434640597e+00 -5.434640597e+00 2.60 -6.418684522e+00 -6.418684522e+00 -6.297953183e+00 -6.297953183e+00 -5.315787418e+00 -5.315787418e+00 -5.756371660e+00 -5.756371660e+00 2.62 -6.486463254e+00 -6.486463254e+00 -6.550704954e+00 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