# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Starikov-S-Smirnova-D-Pradhan-T-et-al--Fe # implementation = 2021--Starikov-S--Fe--LAMMPS--ipr1 # composition = Fe3nmFe # 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 nan nan nan 0.94 nan nan nan 0.96 1.603047699e+03 nan nan 0.98 1.602915267e+03 nan nan 1.00 1.602719535e+03 nan nan 1.02 1.602394371e+03 nan nan 1.04 1.601999946e+03 nan nan 1.06 1.601641175e+03 1.601669356e+03 nan 1.08 1.601361724e+03 1.601130003e+03 1.625168394e+03 1.10 1.601145780e+03 1.600686143e+03 1.624826263e+03 1.12 1.600968321e+03 1.600256947e+03 1.624086256e+03 1.14 1.600858208e+03 1.599824697e+03 1.623130996e+03 1.16 1.600852890e+03 1.599408558e+03 1.622187952e+03 1.18 1.600862074e+03 1.599032630e+03 1.621358999e+03 1.20 1.600848420e+03 1.598688799e+03 1.620913817e+03 1.22 1.600869979e+03 1.598354038e+03 1.620799298e+03 1.24 1.600961859e+03 1.598018738e+03 1.620963093e+03 1.26 1.601189896e+03 1.597680635e+03 1.621167825e+03 1.28 1.601544090e+03 1.597357471e+03 1.620976165e+03 1.30 1.601958951e+03 1.597066590e+03 1.620183073e+03 1.32 1.602337570e+03 1.596820553e+03 1.619172225e+03 1.34 1.602630665e+03 1.596617864e+03 1.618104164e+03 1.36 1.602759980e+03 1.596440251e+03 1.616962016e+03 1.38 1.602838501e+03 1.596279677e+03 1.615767531e+03 1.40 1.602937229e+03 1.596133780e+03 1.614501810e+03 1.42 1.603037487e+03 1.596007549e+03 1.613141238e+03 1.44 1.603050051e+03 1.595901249e+03 1.611711986e+03 1.46 1.602948466e+03 1.595818085e+03 1.610289954e+03 1.48 1.602694315e+03 1.595762930e+03 1.608902325e+03 1.50 1.602305950e+03 1.595740200e+03 1.607572104e+03 1.52 1.601817173e+03 1.595750038e+03 1.606325854e+03 1.54 1.580803616e+03 1.595790097e+03 1.605149524e+03 1.56 1.214639325e+03 1.595855678e+03 1.604078504e+03 1.58 9.127499560e+02 1.595923122e+03 1.603148591e+03 1.60 6.731737358e+02 1.595995702e+03 1.602382522e+03 1.62 4.733208310e+02 1.596063105e+03 1.601737440e+03 1.64 3.151333888e+02 1.596120537e+03 1.601136668e+03 1.66 2.017679581e+02 1.596165094e+03 1.600565022e+03 1.68 1.271246854e+02 1.581523317e+03 1.600011599e+03 1.70 8.003294059e+01 1.552412571e+03 1.599467829e+03 1.72 4.949732954e+01 1.236469716e+03 1.535064662e+03 1.74 2.951707224e+01 8.520701611e+02 1.345743157e+03 1.76 1.705453136e+01 5.526997929e+02 1.182942531e+03 1.78 9.940854647e+00 3.445314524e+02 1.028009572e+03 1.80 5.715840543e+00 2.138262746e+02 8.669503671e+02 1.82 3.190124084e+00 1.355375471e+02 7.105187079e+02 1.84 1.323031754e+00 8.793185884e+01 5.662518193e+02 1.86 -1.293495501e-01 5.861966967e+01 4.402974600e+02 1.88 -1.163788005e+00 4.038656585e+01 3.342189697e+02 1.90 -1.842540272e+00 2.862874208e+01 2.436889725e+02 1.92 -2.266728418e+00 2.054597906e+01 1.678642553e+02 1.94 -2.519798489e+00 1.445381717e+01 1.066253439e+02 1.96 -2.699216294e+00 9.552058339e+00 6.024511513e+01 1.98 -2.934268157e+00 5.580246252e+00 2.971746645e+01 2.00 -3.189305253e+00 2.526836912e+00 1.323192402e+01 2.02 -3.399245127e+00 3.037548010e-01 5.648041686e+00 2.04 -3.552315850e+00 -1.083679767e+00 2.468800321e+00 2.06 -3.665952012e+00 -1.945944119e+00 4.918117240e-01 2.08 -3.754804845e+00 -2.448754093e+00 -8.831853029e-01 2.10 -3.830259319e+00 -2.728774886e+00 -1.781753627e+00 2.12 -3.895966137e+00 -2.876790674e+00 -2.324286937e+00 2.14 -3.950357741e+00 -2.968807624e+00 -2.653793675e+00 2.16 -3.989215480e+00 -3.077301044e+00 -2.857263577e+00 2.18 -4.008543505e+00 -3.215070722e+00 -2.984275036e+00 2.20 -4.007571440e+00 -3.358173200e+00 -3.068573965e+00 2.22 -3.986271380e+00 -3.497016620e+00 -3.158890228e+00 2.24 -3.949847100e+00 -3.620084637e+00 -3.294933515e+00 2.26 -3.906902328e+00 -3.719214464e+00 -3.451631256e+00 2.28 -3.866417036e+00 -3.801107421e+00 -3.589373400e+00 2.30 -3.831458958e+00 -3.872724010e+00 -3.685647572e+00 2.32 -3.796958686e+00 -3.933916293e+00 -3.741078495e+00 2.34 -3.758072188e+00 -3.977910985e+00 -3.763955261e+00 2.36 -3.716799100e+00 -3.997447865e+00 -3.766936069e+00 2.38 -3.675849050e+00 -3.997471408e+00 -3.759938680e+00 2.40 -3.636456389e+00 -3.992238434e+00 -3.749437465e+00 2.42 -3.598893072e+00 -3.988650611e+00 -3.739609650e+00 2.44 -3.563105370e+00 -3.985513922e+00 -3.732135285e+00 2.46 -3.527480313e+00 -3.982679730e+00 -3.726312075e+00 2.48 -3.489314516e+00 -3.978241276e+00 -3.720590362e+00 2.50 -3.445656664e+00 -3.969216257e+00 -3.713398700e+00 2.52 -3.394294011e+00 -3.955933837e+00 -3.703515429e+00 2.54 -3.333012865e+00 -3.938880133e+00 -3.689518627e+00 2.56 -3.258665673e+00 -3.918451802e+00 -3.672794591e+00 2.58 -3.164787964e+00 -3.895024856e+00 -3.653939422e+00 2.60 -3.047501514e+00 -3.867811831e+00 -3.630683914e+00 2.62 -2.907800170e+00 -3.835459069e+00 -3.598556939e+00 2.64 -2.811191728e+00 -3.796769332e+00 -3.551767047e+00 2.66 -2.726121774e+00 -3.750873396e+00 -3.486330859e+00 2.68 -2.640061640e+00 -3.697459820e+00 -3.405302363e+00 2.70 -2.551244678e+00 -3.636246905e+00 -3.317508252e+00 2.72 -2.456498299e+00 -3.566061282e+00 -3.232629942e+00 2.74 -2.353919683e+00 -3.485532514e+00 -3.194556788e+00 2.76 -2.245958566e+00 -3.392339548e+00 -3.170448418e+00 2.78 -2.136036643e+00 -3.284712378e+00 -3.153627040e+00 2.80 -2.024079553e+00 -3.162607644e+00 -3.137258026e+00 2.82 -1.910694641e+00 -3.028140909e+00 -3.119004500e+00 2.84 -1.800205848e+00 -2.886071471e+00 -3.101270277e+00 2.86 -1.672218729e+00 -2.792656223e+00 -3.078362070e+00 2.88 -1.546340577e+00 -2.724837124e+00 -3.037563437e+00 2.90 -1.432257774e+00 -2.665274111e+00 -2.980609453e+00 2.92 -1.329474655e+00 -2.612710985e+00 -2.920497433e+00 2.94 -1.238251533e+00 -2.564139893e+00 -2.856449684e+00 2.96 -1.158674560e+00 -2.515131854e+00 -2.785622669e+00 2.98 -1.093968089e+00 -2.462022150e+00 -2.707166967e+00 3.00 -1.046599112e+00 -2.402334894e+00 -2.620791544e+00 3.02 -1.015824927e+00 -2.333547670e+00 -2.524750908e+00 3.04 -9.999719154e-01 -2.254941105e+00 -2.420043006e+00 3.06 -9.967060740e-01 -2.166134786e+00 -2.309151124e+00 3.08 -1.003016365e+00 -2.069771647e+00 -2.197515062e+00 3.10 -1.015849890e+00 -1.970465596e+00 -2.091733007e+00 3.12 -1.025481498e+00 -1.858327646e+00 -1.994201518e+00 3.14 -1.022100966e+00 -1.754168924e+00 -1.903930921e+00 3.16 -1.000782566e+00 -1.658246032e+00 -1.827131364e+00 3.18 -9.626926667e-01 -1.569431249e+00 -1.751611851e+00 3.20 -9.133238178e-01 -1.487656506e+00 -1.691200779e+00 3.22 -8.588110193e-01 -1.412412225e+00 -1.647269833e+00 3.24 -8.050494945e-01 -1.343884439e+00 -1.617796591e+00 3.26 -7.584352895e-01 -1.281365499e+00 -1.597816648e+00 3.28 -7.249045504e-01 -1.223783034e+00 -1.582739382e+00 3.30 -7.111006542e-01 -1.171447712e+00 -1.567605629e+00 3.32 -7.199848820e-01 -1.124991041e+00 -1.549320537e+00 3.34 -7.304496333e-01 -1.084701094e+00 -1.526397472e+00 3.36 -7.339863677e-01 -1.051320020e+00 -1.497572175e+00 3.38 -7.294638814e-01 -1.025379417e+00 -1.461318104e+00 3.40 -7.194012989e-01 -1.007419783e+00 -1.416199885e+00 3.42 -7.081785932e-01 -9.983109076e-01 -1.363237068e+00 3.44 -7.002496114e-01 -9.976362012e-01 -1.308283279e+00 3.46 -6.972706861e-01 -1.003989780e+00 -1.255788429e+00 3.48 -6.973632538e-01 -1.015121296e+00 -1.206322569e+00 3.50 -6.990508006e-01 -1.028713493e+00 -1.160090289e+00 3.52 -7.012645577e-01 -1.042642909e+00 -1.117341309e+00 3.54 -7.044846601e-01 -1.054701320e+00 -1.078806259e+00 3.56 -7.092908091e-01 -1.062355812e+00 -1.045600519e+00 3.58 -7.169259617e-01 -1.063243194e+00 -1.018438836e+00 3.60 -7.277047796e-01 -1.055823336e+00 -9.937589946e-01 3.62 -7.416484521e-01 -1.039849133e+00 -9.674772969e-01 3.64 -7.584774057e-01 -1.016770758e+00 -9.401069886e-01 3.66 -7.776904388e-01 -9.869121789e-01 -9.116064566e-01 3.68 -7.991063668e-01 -9.526510390e-01 -8.825457782e-01 3.70 -8.223289005e-01 -9.165065059e-01 -8.523616453e-01 3.72 -8.470756101e-01 -8.800898142e-01 -8.211395752e-01 3.74 -8.731011103e-01 -8.451429044e-01 -7.884633572e-01 3.76 -8.999028475e-01 -8.148368916e-01 -7.554616183e-01 3.78 -9.273353337e-01 -7.920147592e-01 -7.228103331e-01 3.80 -9.549307837e-01 -7.797790264e-01 -6.920367566e-01 3.82 -9.827381410e-01 -7.695866090e-01 -6.640605554e-01 3.84 -1.009688776e+00 -7.583038328e-01 -6.400975689e-01 3.86 -1.035368959e+00 -7.461067376e-01 -6.211216637e-01 3.88 -1.058906481e+00 -7.336331290e-01 -6.078380985e-01 3.90 -1.079608820e+00 -7.215072726e-01 -6.006393545e-01 3.92 -1.096920352e+00 -7.104292659e-01 -5.996527238e-01 3.94 -1.109888062e+00 -7.013590726e-01 -6.051930765e-01 3.96 -1.118102876e+00 -6.949556327e-01 -6.172604329e-01 3.98 -1.120559212e+00 -6.920326780e-01 -6.354236038e-01 4.00 -1.116907509e+00 -6.931992662e-01 -6.589502114e-01 4.02 -1.106416750e+00 -6.982601915e-01 -6.860186744e-01 4.04 -1.089392888e+00 -7.075737086e-01 -7.158176483e-01 4.06 -1.065689915e+00 -7.205472078e-01 -7.468157023e-01 4.08 -1.036359589e+00 -7.370829660e-01 -7.783210507e-01 4.10 -1.002257771e+00 -7.566963808e-01 -8.090499590e-01 4.12 -9.645091612e-01 -7.785657989e-01 -8.380576877e-01 4.14 -9.241182748e-01 -8.019184111e-01 -8.641603678e-01 4.16 -8.821496513e-01 -8.257601542e-01 -8.862072842e-01 4.18 -8.395468091e-01 -8.493593605e-01 -9.033237041e-01 4.20 -7.975365827e-01 -8.716723466e-01 -9.154222361e-01 4.22 -7.569542177e-01 -8.920145765e-01 -9.229837264e-01 4.24 -7.187507917e-01 -9.093891448e-01 -9.261676263e-01 4.26 -6.827212211e-01 -9.234313574e-01 -9.260457118e-01 4.28 -6.491483774e-01 -9.333380650e-01 -9.231537958e-01 4.30 -6.178111445e-01 -9.387567156e-01 -9.185246271e-01 4.32 -5.888448671e-01 -9.391979937e-01 -9.124934872e-01 4.34 -5.618238860e-01 -9.350420591e-01 -9.060788151e-01 4.36 -5.366668363e-01 -9.263113497e-01 -8.998598059e-01 4.38 -5.130840561e-01 -9.135479441e-01 -8.950837251e-01 4.40 -4.909044785e-01 -8.969200064e-01 -8.899870120e-01 4.42 -4.698539123e-01 -8.770139383e-01 -8.819636365e-01 4.44 -4.497342343e-01 -8.539634474e-01 -8.708294095e-01 4.46 -4.303999545e-01 -8.283193580e-01 -8.570007826e-01 4.48 -4.122068378e-01 -8.003722599e-01 -8.405329740e-01 4.50 -3.953669667e-01 -7.707100055e-01 -8.219174773e-01 4.52 -3.802489229e-01 -7.401045436e-01 -8.019391972e-01 4.54 -3.670846064e-01 -7.091080412e-01 -7.810226904e-01 4.56 -3.562122776e-01 -6.785329643e-01 -7.600410274e-01 4.58 -3.475501438e-01 -6.489640132e-01 -7.394923055e-01 4.60 -3.407427359e-01 -6.210136369e-01 -7.201331365e-01 4.62 -3.353840664e-01 -5.952779018e-01 -7.026049366e-01 4.64 -3.311285945e-01 -5.722819174e-01 -6.875204887e-01 4.66 -3.276089052e-01 -5.525724826e-01 -6.755361263e-01 4.68 -3.243857541e-01 -5.363102726e-01 -6.666552896e-01 4.70 -3.209423292e-01 -5.237779942e-01 -6.612203746e-01 4.72 -3.168321994e-01 -5.150442190e-01 -6.590674246e-01 4.74 -3.114985467e-01 -5.101628161e-01 -6.602560313e-01 4.76 -3.045148280e-01 -5.085707081e-01 -6.638883313e-01 4.78 -2.953054986e-01 -5.098571701e-01 -6.696009840e-01 4.80 -2.834685905e-01 -5.134041368e-01 -6.765484506e-01 4.82 -2.685023795e-01 -5.188187578e-01 -6.843010818e-01 4.84 -2.509838590e-01 -5.254608509e-01 -6.920672875e-01 4.86 -2.316078407e-01 -5.327329844e-01 -6.993607398e-01 4.88 -2.113052619e-01 -5.397730119e-01 -7.054630313e-01 4.90 -1.907045925e-01 -5.457906499e-01 -7.098012618e-01 4.92 -1.702910747e-01 -5.500264507e-01 -7.117357991e-01 4.94 -1.505254445e-01 -5.516341705e-01 -7.106227304e-01 4.96 -1.317968451e-01 -5.500103555e-01 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