# 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 = Ta3Ti # 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 4.061803693e+02 nan nan 0.92 3.844266428e+02 nan nan 0.94 3.637318192e+02 nan nan 0.96 3.440470363e+02 nan nan 0.98 3.253256108e+02 4.020299087e+02 nan 1.00 3.075229434e+02 3.821409344e+02 nan 1.02 2.905964278e+02 3.631468796e+02 3.685250618e+02 1.04 2.745053641e+02 3.450095032e+02 3.510463552e+02 1.06 2.592108755e+02 3.276921478e+02 3.343165688e+02 1.08 2.446758286e+02 3.111596752e+02 3.183053713e+02 1.10 2.308647572e+02 2.953784052e+02 3.029836177e+02 1.12 2.177437897e+02 2.803160559e+02 2.883233036e+02 1.14 2.052805789e+02 2.659416871e+02 2.742975217e+02 1.16 1.934442350e+02 2.522256457e+02 2.608804200e+02 1.18 1.822052624e+02 2.391395131e+02 2.480471611e+02 1.20 1.715354980e+02 2.266560550e+02 2.357738836e+02 1.22 1.614080524e+02 2.147491733e+02 2.240376645e+02 1.24 1.517972546e+02 2.033938596e+02 2.128164834e+02 1.26 1.426785975e+02 1.925661510e+02 2.020891877e+02 1.28 1.340286875e+02 1.822430869e+02 1.918354594e+02 1.30 1.258251945e+02 1.724026686e+02 1.820357829e+02 1.32 1.180468056e+02 1.630238195e+02 1.726714144e+02 1.34 1.106731798e+02 1.540863477e+02 1.637243518e+02 1.36 1.036849051e+02 1.455709099e+02 1.551773064e+02 1.38 9.706345741e+01 1.374589761e+02 1.470136755e+02 1.40 9.079116103e+01 1.297327968e+02 1.392175156e+02 1.42 8.485115113e+01 1.223753706e+02 1.317735173e+02 1.44 7.922733766e+01 1.153704137e+02 1.246669806e+02 1.46 7.390437092e+01 1.087023305e+02 1.178837914e+02 1.48 6.886760860e+01 1.023561849e+02 1.114103989e+02 1.50 6.410308424e+01 9.631767370e+01 1.052337936e+02 1.52 5.959747709e+01 9.057310004e+01 9.934148649e+01 1.54 5.533808324e+01 8.510934877e+01 9.372148887e+01 1.56 5.131278809e+01 7.991386228e+01 8.836229280e+01 1.58 4.751003990e+01 7.497461755e+01 8.325285254e+01 1.60 4.391882464e+01 7.028010401e+01 7.838256652e+01 1.62 4.052864179e+01 6.581930244e+01 7.374126004e+01 1.64 3.732948132e+01 6.158166455e+01 6.931916871e+01 1.66 3.431180162e+01 5.755709354e+01 6.510692238e+01 1.68 3.146650841e+01 5.373592536e+01 6.109552979e+01 1.70 2.878493455e+01 5.010891074e+01 5.727636379e+01 1.72 2.625882079e+01 4.666719801e+01 5.364114706e+01 1.74 2.388029732e+01 4.340231654e+01 5.018193845e+01 1.76 2.164186613e+01 4.030616091e+01 4.689111981e+01 1.78 1.953638420e+01 3.737097569e+01 4.376138331e+01 1.80 1.755704736e+01 3.458934086e+01 4.078571929e+01 1.82 1.569737492e+01 3.195415782e+01 3.795740453e+01 1.84 1.395119493e+01 2.945863597e+01 3.526999095e+01 1.86 1.231263012e+01 2.709627982e+01 3.271729487e+01 1.88 1.077608447e+01 2.486087667e+01 3.029338650e+01 1.90 9.336230369e+00 2.274648474e+01 2.799257997e+01 1.92 7.987996293e+00 2.074742183e+01 2.580942371e+01 1.94 6.726555112e+00 1.885825441e+01 2.373869112e+01 1.96 5.547312860e+00 1.707378718e+01 2.177537177e+01 1.98 4.445898020e+00 1.538905305e+01 1.991466273e+01 2.00 3.418151288e+00 1.379930352e+01 1.815196043e+01 2.02 2.460115791e+00 1.229999949e+01 1.648285268e+01 2.04 1.568027738e+00 1.088680238e+01 1.490311108e+01 2.06 7.383074917e-01 9.555565694e+00 1.340868372e+01 2.08 -3.244895854e-02 8.302326888e+00 1.199568814e+01 2.10 -7.474781501e-01 7.123299559e+00 1.066040455e+01 2.12 -1.409856928e+00 6.014865988e+00 9.399269346e+00 2.14 -2.022509879e+00 4.973569979e+00 8.208868871e+00 2.16 -2.588216437e+00 3.996109984e+00 7.085933391e+00 2.18 -3.109617658e+00 3.079332525e+00 6.027331338e+00 2.20 -3.589222705e+00 2.220225878e+00 5.030063752e+00 2.22 -4.029415026e+00 1.415914021e+00 4.091258950e+00 2.24 -4.432458266e+00 6.636508388e-01 3.208167409e+00 2.26 -4.800501901e+00 -3.918544404e-02 2.378156829e+00 2.28 -5.135586628e+00 -6.950975919e-01 1.598707407e+00 2.30 -5.439649502e+00 -1.306474464e+00 8.674072865e-01 2.32 -5.714528845e+00 -1.875595917e+00 1.819481834e-01 2.34 -5.961968933e+00 -2.404637494e+00 -4.598788112e-01 2.36 -6.183624464e+00 -2.895674924e+00 -1.060187267e+00 2.38 -6.381064831e+00 -3.350688436e+00 -1.620999298e+00 2.40 -6.555778192e+00 -3.771566887e+00 -2.144249281e+00 2.42 -6.709175362e+00 -4.160111722e+00 -2.631787442e+00 2.44 -6.842593522e+00 -4.518040776e+00 -3.085383294e+00 2.46 -6.957299758e+00 -4.846984803e+00 -3.506728936e+00 2.48 -7.054494443e+00 -5.148461964e+00 -3.897442238e+00 2.50 -7.135314457e+00 -5.423911740e+00 -4.259069881e+00 2.52 -7.200836274e+00 -5.674711543e+00 -4.593090287e+00 2.54 -7.252066177e+00 -5.902179020e+00 -4.900916439e+00 2.56 -7.289890071e+00 -6.107574269e+00 -5.183898576e+00 2.58 -7.315131094e+00 -6.292102001e+00 -5.443326790e+00 2.60 -7.328576886e+00 -6.456913626e+00 -5.680433522e+00 2.62 -7.330980706e+00 -6.603109278e+00 -5.896395950e+00 2.64 -7.323062528e+00 -6.731739773e+00 -6.092338293e+00 2.66 -7.305510119e+00 -6.843808509e+00 -6.269334016e+00 2.68 -7.278980104e+00 -6.940273297e+00 -6.428407946e+00 2.70 -7.244099002e+00 -7.022048142e+00 -6.570538314e+00 2.72 -7.201464263e+00 -7.090004960e+00 -6.696658703e+00 2.74 -7.151645266e+00 -7.144975236e+00 -6.807659925e+00 2.76 -7.095184307e+00 -7.187751633e+00 -6.904391825e+00 2.78 -7.032597569e+00 -7.219089538e+00 -6.987665004e+00 2.80 -6.964376062e+00 -7.239708565e+00 -7.058252482e+00 2.82 -6.890986549e+00 -7.250294010e+00 -7.116891305e+00 2.84 -6.812872443e+00 -7.251489506e+00 -7.164270965e+00 2.86 -6.730454695e+00 -7.243875389e+00 -7.201000388e+00 2.88 -6.644132640e+00 -7.227999310e+00 -7.227653317e+00 2.90 -6.554284842e+00 -7.204385925e+00 -7.244782306e+00 2.92 -6.461269899e+00 -7.173537579e+00 -7.252919237e+00 2.94 -6.365427238e+00 -7.135934999e+00 -7.252575854e+00 2.96 -6.267077880e+00 -7.092037975e+00 -7.244244288e+00 2.98 -6.166525190e+00 -7.042286033e+00 -7.228397584e+00 3.00 -6.064055596e+00 -6.987099084e+00 -7.205490225e+00 3.02 -5.959939295e+00 -6.926877182e+00 -7.175958644e+00 3.04 -5.854430934e+00 -6.861991961e+00 -7.140221739e+00 3.06 -5.747770267e+00 -6.792804909e+00 -7.098681381e+00 3.08 -5.640182796e+00 -6.719708125e+00 -7.051722910e+00 3.10 -5.531880391e+00 -6.643004538e+00 -6.999715628e+00 3.12 -5.423061884e+00 -6.563008983e+00 -6.943013290e+00 3.14 -5.313913652e+00 -6.480021520e+00 -6.881954574e+00 3.16 -5.204610170e+00 -6.394327421e+00 -6.816863558e+00 3.18 -5.095314555e+00 -6.306197708e+00 -6.748050179e+00 3.20 -4.986179086e+00 -6.215889684e+00 -6.675810687e+00 3.22 -4.877345706e+00 -6.123647448e+00 -6.600428089e+00 3.24 -4.768946504e+00 -6.029702397e+00 -6.522172586e+00 3.26 -4.661104189e+00 -5.934273714e+00 -6.441302000e+00 3.28 -4.553932531e+00 -5.837568840e+00 -6.358062192e+00 3.30 -4.447536801e+00 -5.739783939e+00 -6.272687468e+00 3.32 -4.342014185e+00 -5.641104345e+00 -6.185400985e+00 3.34 -4.237454185e+00 -5.541704995e+00 -6.096415132e+00 3.36 -4.133939009e+00 -5.441750851e+00 -6.005931919e+00 3.38 -4.031543934e+00 -5.341397313e+00 -5.914143344e+00 3.40 -3.930337669e+00 -5.240790611e+00 -5.821231757e+00 3.42 -3.830382696e+00 -5.140068191e+00 -5.727370210e+00 3.44 -3.731735596e+00 -5.039359089e+00 -5.632722805e+00 3.46 -3.634447365e+00 -4.938784288e+00 -5.537445025e+00 3.48 -3.538563717e+00 -4.838457067e+00 -5.441659353e+00 3.50 -3.444125374e+00 -4.738483341e+00 -5.344905043e+00 3.52 -3.351168342e+00 -4.638961981e+00 -5.245892382e+00 3.54 -3.259724180e+00 -4.539985135e+00 -5.147381646e+00 3.56 -3.169820248e+00 -4.441638525e+00 -5.051139616e+00 3.58 -3.081479960e+00 -4.344001748e+00 -4.955024045e+00 3.60 -2.994723009e+00 -4.247148550e+00 -4.859138691e+00 3.62 -2.909565592e+00 -4.151147108e+00 -4.763581072e+00 3.64 -2.826020625e+00 -4.056060286e+00 -4.668442716e+00 3.66 -2.744097944e+00 -3.961945892e+00 -4.573809412e+00 3.68 -2.663804500e+00 -3.868856920e+00 -4.479761449e+00 3.70 -2.585144544e+00 -3.776841791e+00 -4.386373845e+00 3.72 -2.508119803e+00 -3.685944570e+00 -4.293716577e+00 3.74 -2.432729650e+00 -3.596205191e+00 -4.201854793e+00 3.76 -2.358971262e+00 -3.507659666e+00 -4.110849024e+00 3.78 -2.286839776e+00 -3.420340281e+00 -4.020755388e+00 3.80 -2.216328431e+00 -3.334275797e+00 -3.931625784e+00 3.82 -2.147428708e+00 -3.249491630e+00 -3.843508081e+00 3.84 -2.080130463e+00 -3.166010032e+00 -3.756446304e+00 3.86 -2.014422049e+00 -3.083850264e+00 -3.670480805e+00 3.88 -1.950290438e+00 -3.003028755e+00 -3.585648438e+00 3.90 -1.887721330e+00 -2.923559267e+00 -3.501982719e+00 3.92 -1.826699264e+00 -2.845453040e+00 -3.419513985e+00 3.94 -1.767207716e+00 -2.768718941e+00 -3.338269546e+00 3.96 -1.709229197e+00 -2.693363601e+00 -3.258273833e+00 3.98 -1.652745342e+00 -2.619391547e+00 -3.179548534e+00 4.00 -1.597737000e+00 -2.546805333e+00 -3.102112735e+00 4.02 -1.542096938e+00 -2.475605657e+00 -3.025983044e+00 4.04 -1.455874150e+00 -2.405791482e+00 -2.951173721e+00 4.06 -1.235645747e+00 -2.337360142e+00 -2.877696794e+00 4.08 -7.674634801e-01 -2.270307456e+00 -2.805562178e+00 4.10 -7.091211403e-01 -2.204627820e+00 -2.734777781e+00 4.12 -6.672461243e-01 -2.140314316e+00 -2.665349612e+00 4.14 -6.264446313e-01 -2.077358791e+00 -2.597281880e+00 4.16 -5.867024707e-01 -2.015751958e+00 -2.530577096e+00 4.18 -5.480053920e-01 -1.955483471e+00 -2.465236157e+00 4.20 -5.103391181e-01 -1.896542011e+00 -2.401258443e+00 4.22 -4.736893764e-01 -1.838915361e+00 -2.338641897e+00 4.24 -4.380419272e-01 -1.782590477e+00 -2.277383103e+00 4.26 -4.033825892e-01 -1.727505755e+00 -2.217477368e+00 4.28 -3.696972617e-01 -1.672923894e+00 -2.158918792e+00 4.30 -3.369719455e-01 -1.615539782e+00 -2.101700337e+00 4.32 -3.051927595e-01 -1.542297130e+00 -2.045813893e+00 4.34 -2.743459561e-01 -1.486111878e+00 -1.991250341e+00 4.36 -2.444179332e-01 -1.443356751e+00 -1.937999610e+00 4.38 -2.153952440e-01 -1.401548858e+00 -1.886050737e+00 4.40 -1.918466243e-01 -1.360676808e+00 -1.835391914e+00 4.42 -2.664008719e-01 -1.320728872e+00 -1.786010540e+00 4.44 -7.352239987e-01 -1.281693019e+00 -1.737893268e+00 4.46 -6.856322106e-01 -1.243556945e+00 -1.691026048e+00 4.48 -5.497044741e-01 -1.206308100e+00 -1.645394166e+00 4.50 -5.364629306e-01 -1.169933724e+00 -1.600982283e+00 4.52 -5.235048247e-01 -1.134420865e+00 -1.557774473e+00 4.54 -5.108255991e-01 -1.099756409e+00 -1.515754249e+00 4.56 -4.984206978e-01 -1.065927105e+00 -1.474904599e+00 4.58 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