# 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--ipr2 # 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 -3.398507427e+00 3.037548010e-01 5.648041686e+00 2.04 -3.539835016e+00 -1.083679767e+00 2.468800321e+00 2.06 -3.635426699e+00 -1.945944119e+00 4.918117240e-01 2.08 -3.706873208e+00 -2.448754093e+00 -8.831853029e-01 2.10 -3.769158480e+00 -2.728774886e+00 -1.781753627e+00 2.12 -3.825561081e+00 -2.876790674e+00 -2.324286937e+00 2.14 -3.870523285e+00 -2.968807624e+00 -2.653793675e+00 2.16 -3.893788590e+00 -3.077301044e+00 -2.857263577e+00 2.18 -3.884065137e+00 -3.215070722e+00 -2.984275036e+00 2.20 -3.833367532e+00 -3.358173200e+00 -3.068573965e+00 2.22 -3.745029562e+00 -3.496050248e+00 -3.158890228e+00 2.24 -3.631553691e+00 -3.613285873e+00 -3.294933515e+00 2.26 -3.510263779e+00 -3.701014959e+00 -3.451631256e+00 2.28 -3.398583046e+00 -3.763683208e+00 -3.585930800e+00 2.30 -3.310312623e+00 -3.804665569e+00 -3.647055049e+00 2.32 -3.243312170e+00 -3.822254886e+00 -3.639074823e+00 2.34 -3.185607988e+00 -3.810881684e+00 -3.590412650e+00 2.36 -3.137540867e+00 -3.768059734e+00 -3.528387502e+00 2.38 -3.114501270e+00 -3.707517580e+00 -3.461522363e+00 2.40 -3.095783573e+00 -3.652360639e+00 -3.398699013e+00 2.42 -3.073032165e+00 -3.611663597e+00 -3.344959260e+00 2.44 -3.046103069e+00 -3.583418905e+00 -3.302048720e+00 2.46 -3.015000085e+00 -3.568856912e+00 -3.267785824e+00 2.48 -2.979919334e+00 -3.562189527e+00 -3.238385290e+00 2.50 -2.941035038e+00 -3.553178688e+00 -3.210473837e+00 2.52 -2.898789509e+00 -3.540907857e+00 -3.181313913e+00 2.54 -2.853949157e+00 -3.524730453e+00 -3.148573666e+00 2.56 -2.807240861e+00 -3.503892015e+00 -3.115816965e+00 2.58 -2.758051369e+00 -3.477619310e+00 -3.084211000e+00 2.60 -2.706005450e+00 -3.443751741e+00 -3.052562547e+00 2.62 -2.651452013e+00 -3.400159543e+00 -3.033461062e+00 2.64 -2.594629695e+00 -3.345466077e+00 -3.031169180e+00 2.66 -2.534385449e+00 -3.278320540e+00 -3.024530890e+00 2.68 -2.468362780e+00 -3.198593508e+00 -3.013534954e+00 2.70 -2.393456204e+00 -3.108419644e+00 -2.999478468e+00 2.72 -2.307400379e+00 -3.011471696e+00 -2.983364674e+00 2.74 -2.212451872e+00 -2.911450535e+00 -2.965893672e+00 2.76 -2.111953179e+00 -2.824742193e+00 -2.947401273e+00 2.78 -2.009860240e+00 -2.774813261e+00 -2.927852593e+00 2.80 -1.906306473e+00 -2.723954122e+00 -2.905893080e+00 2.82 -1.802059097e+00 -2.672540508e+00 -2.880451881e+00 2.84 -1.701559005e+00 -2.621616102e+00 -2.850864143e+00 2.86 -1.584448046e+00 -2.572513920e+00 -2.816611670e+00 2.88 -1.470063734e+00 -2.526257639e+00 -2.777243267e+00 2.90 -1.367442994e+00 -2.483225520e+00 -2.732530865e+00 2.92 -1.275489417e+00 -2.442983313e+00 -2.681965581e+00 2.94 -1.194033179e+00 -2.403751976e+00 -2.624598198e+00 2.96 -1.122911629e+00 -2.362676558e+00 -2.559547762e+00 2.98 -1.065231683e+00 -2.317050565e+00 -2.486132651e+00 3.00 -1.023545366e+00 -2.265126124e+00 -2.403896482e+00 3.02 -9.973815219e-01 -2.205017713e+00 -2.311811237e+00 3.04 -9.853005768e-01 -2.136564911e+00 -2.211692464e+00 3.06 -9.851503431e-01 -2.059668009e+00 -2.106777396e+00 3.08 -9.940669867e-01 -1.976813234e+00 -2.003392045e+00 3.10 -1.009105843e+00 -1.891840909e+00 -1.908991182e+00 3.12 -1.020448517e+00 -1.794154618e+00 -1.824144465e+00 3.14 -1.018308784e+00 -1.703843083e+00 -1.746435047e+00 3.16 -9.978872248e-01 -1.620251580e+00 -1.681863579e+00 3.18 -9.604589428e-01 -1.541684121e+00 -1.618068097e+00 3.20 -9.116152479e-01 -1.467839123e+00 -1.568532821e+00 3.22 -8.575544239e-01 -1.398247552e+00 -1.534352478e+00 3.24 -8.042071210e-01 -1.333352321e+00 -1.513423131e+00 3.26 -7.579735687e-01 -1.273473233e+00 -1.501018080e+00 3.28 -7.247525825e-01 -1.218002453e+00 -1.492830587e+00 3.30 -7.110965973e-01 -1.167305672e+00 -1.484130752e+00 3.32 -7.204257982e-01 -1.122074055e+00 -1.472039358e+00 3.34 -7.341002452e-01 -1.082665464e+00 -1.455270578e+00 3.36 -7.457305437e-01 -1.049894810e+00 -1.432773684e+00 3.38 -7.539350969e-01 -1.024378812e+00 -1.403347291e+00 3.40 -7.578267870e-01 -1.006720115e+00 -1.365769526e+00 3.42 -7.560261777e-01 -9.978329688e-01 -1.320970971e+00 3.44 -7.476106800e-01 -9.973292614e-01 -1.274266461e+00 3.46 -7.371897214e-01 -1.003818530e+00 -1.229567609e+00 3.48 -7.278447834e-01 -1.015053384e+00 -1.187033595e+00 3.50 -7.203779574e-01 -1.028706151e+00 -1.146608513e+00 3.52 -7.151223255e-01 -1.042684387e+00 -1.108422058e+00 3.54 -7.130726219e-01 -1.055168937e+00 -1.073208234e+00 3.56 -7.146265874e-01 -1.064095004e+00 -1.042203875e+00 3.58 -7.205511486e-01 -1.067280271e+00 -1.016338844e+00 3.60 -7.301821281e-01 -1.062827050e+00 -9.925080662e-01 3.62 -7.432077197e-01 -1.049595962e+00 -9.668391362e-01 3.64 -7.593577507e-01 -1.027879906e+00 -9.398637133e-01 3.66 -7.781163888e-01 -9.972597909e-01 -9.115646657e-01 3.68 -7.992680675e-01 -9.607026740e-01 -8.825594167e-01 3.70 -8.223679502e-01 -9.218526475e-01 -8.527729146e-01 3.72 -8.470773482e-01 -8.831740326e-01 -8.228908207e-01 3.74 -8.730936773e-01 -8.467444715e-01 -7.926701154e-01 3.76 -8.998711212e-01 -8.156512086e-01 -7.630841120e-01 3.78 -9.272634917e-01 -7.925154800e-01 -7.344423758e-01 3.80 -9.548067318e-01 -7.802552263e-01 -7.077552292e-01 3.82 -9.825537178e-01 -7.700752539e-01 -6.834215935e-01 3.84 -1.009440238e+00 -7.587743012e-01 -6.621986972e-01 3.86 -1.035057285e+00 -7.465293588e-01 -6.446424504e-01 3.88 -1.058537366e+00 -7.339834534e-01 -6.313584385e-01 3.90 -1.079190435e+00 -7.217701209e-01 -6.229626631e-01 3.92 -1.096460598e+00 -7.106018108e-01 -6.198826006e-01 3.94 -1.109393553e+00 -7.014520073e-01 -6.228315089e-01 3.96 -1.117578260e+00 -6.949912640e-01 -6.321468666e-01 3.98 -1.120006694e+00 -6.920385378e-01 -6.476708071e-01 4.00 -1.116326498e+00 -6.931955701e-01 -6.688603968e-01 4.02 -1.105803551e+00 -6.982405900e-01 -6.939948863e-01 4.04 -1.088740354e+00 -7.075133957e-01 -7.222987537e-01 4.06 -1.064986985e+00 -7.204173093e-01 -7.521653557e-01 4.08 -1.035590631e+00 -7.368503703e-01 -7.827597374e-01 4.10 -1.001401652e+00 -7.563255173e-01 -8.127075813e-01 4.12 -9.635379606e-01 -7.780206831e-01 -8.410011452e-01 4.14 -9.229955694e-01 -8.011648512e-01 -8.664248550e-01 4.16 -8.808286782e-01 -8.247680260e-01 -8.878230855e-01 4.18 -8.379744385e-01 -8.481048512e-01 -9.043412067e-01 4.20 -7.956583373e-01 -8.701400720e-01 -9.159409073e-01 4.22 -7.547161391e-01 -8.901994752e-01 -9.231621539e-01 4.24 -7.161018041e-01 -9.072980514e-01 -9.261924875e-01 4.26 -6.796159440e-01 -9.210841512e-01 -9.260416089e-01 4.28 -6.455501997e-01 -9.307683106e-01 -9.231163035e-01 4.30 -6.136954004e-01 -9.360112021e-01 -9.184155390e-01 4.32 -5.842019351e-01 -9.363305582e-01 -9.122880374e-01 4.34 -5.566620026e-01 -9.321081611e-01 -9.057697737e-01 4.36 -5.310145095e-01 -9.233630770e-01 -8.994612282e-01 4.38 -5.069918604e-01 -9.106306395e-01 -8.946284065e-01 4.40 -4.844460546e-01 -8.940712262e-01 -8.894998735e-01 4.42 -4.631260298e-01 -8.742629391e-01 -8.814486310e-01 4.44 -4.428544819e-01 -8.513311073e-01 -8.702889893e-01 4.46 -4.234893747e-01 -8.258184235e-01 -8.564354884e-01 4.48 -4.053766074e-01 -7.980078434e-01 -8.399412333e-01 4.50 -3.887155922e-01 -7.684802409e-01 -8.212954023e-01 4.52 -3.738604467e-01 -7.380013149e-01 -8.012803453e-01 4.54 -3.610275833e-01 -7.071176941e-01 -7.803177442e-01 4.56 -3.505393896e-01 -6.766369189e-01 -7.592773540e-01 4.58 -3.422984140e-01 -6.471397255e-01 -7.386533554e-01 4.60 -3.359342391e-01 -6.192360042e-01 -7.191976407e-01 4.62 -3.310270219e-01 -5.935192124e-01 -7.015458625e-01 4.64 -3.272187997e-01 -5.705113466e-01 -6.863037117e-01 4.66 -3.241314004e-01 -5.507567494e-01 -6.741207058e-01 4.68 -3.213166172e-01 -5.344169077e-01 -6.649980844e-01 4.70 -3.182505494e-01 -5.217754441e-01 -6.592777269e-01 4.72 -3.144817656e-01 -5.129014506e-01 -6.567964168e-01 4.74 -3.094524507e-01 -5.078491181e-01 -6.576160585e-01 4.76 -3.027371696e-01 -5.060556883e-01 -6.608429282e-01 4.78 -2.937618849e-01 -5.071109131e-01 -6.661197939e-01 4.80 -2.821264225e-01 -5.103975100e-01 -6.726092639e-01 4.82 -2.673310494e-01 -5.155238289e-01 -6.798918240e-01 4.84 -2.499548449e-01 -5.218518032e-01 -6.871879221e-01 4.86 -2.306946897e-01 -5.287911736e-01 -6.940249397e-01 4.88 -2.104834513e-01 -5.354913176e-01 -6.996995587e-01 4.90 -1.899512584e-01 -5.411754532e-01 -7.036549456e-01 4.92 -1.695845999e-01 -5.450993979e-01 -7.052680600e-01 4.94 -1.498448941e-01 -5.464335681e-01 -7.039115315e-01 4.96 -1.311212429e-01 -5.445917465e-01 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