# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Bonny-G-Terentyev-D-Bakaev-A-et-al--Fe-Cu-Ni-Mn # implementation = 2013--Bonny-G--Fe-Cu-Ni-Mn--LAMMPS--ipr1 # composition = Fe3Mn # 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 2024-01-04 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 9.634494881e+02 nan nan 0.90 8.770703212e+02 nan nan 0.92 7.984453494e+02 nan nan 0.94 7.268681494e+02 nan nan 0.96 6.617595527e+02 nan nan 0.98 6.025215739e+02 8.792658128e+02 9.782547256e+02 1.00 5.486315394e+02 8.095217420e+02 8.991846024e+02 1.02 4.995197090e+02 7.455327610e+02 8.272333824e+02 1.04 4.546684572e+02 6.863301231e+02 7.614605385e+02 1.06 4.136859874e+02 6.312671003e+02 7.013093384e+02 1.08 3.761787949e+02 5.799696940e+02 6.462235685e+02 1.10 3.416970781e+02 5.322425012e+02 5.956562781e+02 1.12 3.099118980e+02 4.878566864e+02 5.490907112e+02 1.14 2.805578129e+02 4.466249881e+02 5.060822373e+02 1.16 2.534329204e+02 4.083847275e+02 4.661695714e+02 1.18 2.283708863e+02 3.729578300e+02 4.288763853e+02 1.20 2.052508878e+02 3.401703287e+02 3.939952665e+02 1.22 1.839451691e+02 3.098565571e+02 3.613906264e+02 1.24 1.643184297e+02 2.818250402e+02 3.309393123e+02 1.26 1.462735485e+02 2.558615952e+02 3.025014485e+02 1.28 1.297533953e+02 2.318179312e+02 2.759729172e+02 1.30 1.147047727e+02 2.095503935e+02 2.512806979e+02 1.32 1.010639845e+02 1.889349989e+02 2.283381899e+02 1.34 8.875761067e+01 1.698621361e+02 2.070667945e+02 1.36 7.766454538e+01 1.522544687e+02 1.874036987e+02 1.38 6.764523822e+01 1.360463838e+02 1.692823243e+02 1.40 5.861185809e+01 1.211818102e+02 1.526257184e+02 1.42 5.048255993e+01 1.076134225e+02 1.373326725e+02 1.44 4.318329074e+01 9.529379445e+01 1.232816844e+02 1.46 3.664146474e+01 8.416503072e+01 1.103771483e+02 1.48 3.079554814e+01 7.412126118e+01 9.852844897e+01 1.50 2.559766884e+01 6.505858950e+01 8.764942810e+01 1.52 2.101228940e+01 5.690788254e+01 7.765332440e+01 1.54 1.700603645e+01 4.960927319e+01 6.843757504e+01 1.56 1.354704549e+01 4.310236218e+01 5.997114101e+01 1.58 1.060563493e+01 3.732757002e+01 5.223133393e+01 1.60 8.152161380e+00 3.221764424e+01 4.519152548e+01 1.62 6.149145817e+00 2.770743516e+01 3.882562509e+01 1.64 4.547361848e+00 2.373524991e+01 3.310862608e+01 1.66 3.276215590e+00 2.024060356e+01 2.800943641e+01 1.68 2.285790929e+00 1.716663373e+01 2.349208548e+01 1.70 1.530403655e+00 1.446107624e+01 1.952089107e+01 1.72 9.636767186e-01 1.207278595e+01 1.606055463e+01 1.74 5.392793797e-01 9.950746361e+00 1.307646656e+01 1.76 2.127479540e-01 8.053517310e+00 1.053034112e+01 1.78 -5.746396393e-02 6.368781912e+00 8.380960567e+00 1.80 -3.076795499e-01 4.887565239e+00 6.587787273e+00 1.82 -5.536915995e-01 3.600851092e+00 5.112345100e+00 1.84 -7.983918034e-01 2.499430985e+00 3.915579933e+00 1.86 -1.044413617e+00 1.571848922e+00 2.957425133e+00 1.88 -1.291360563e+00 8.044930500e-01 2.198370430e+00 1.90 -1.538268400e+00 1.837102286e-01 1.598744967e+00 1.92 -1.782974910e+00 -3.040786364e-01 1.120086950e+00 1.94 -2.022062352e+00 -6.788422575e-01 7.316659112e-01 1.96 -2.251485846e+00 -9.639363781e-01 4.100940904e-01 1.98 -2.467030675e+00 -1.183758066e+00 1.325170413e-01 2.00 -2.664316464e+00 -1.362629429e+00 -1.236711740e-01 2.02 -2.842340107e+00 -1.528228690e+00 -3.868600258e-01 2.04 -3.000337803e+00 -1.693499496e+00 -6.648723200e-01 2.06 -3.137005573e+00 -1.859404258e+00 -9.494069948e-01 2.08 -3.252462427e+00 -2.026645728e+00 -1.232472026e+00 2.10 -3.347293906e+00 -2.195089108e+00 -1.506182255e+00 2.12 -3.423801347e+00 -2.362874582e+00 -1.763242927e+00 2.14 -3.485253421e+00 -2.527279889e+00 -2.000000149e+00 2.16 -3.533939245e+00 -2.685285156e+00 -2.215155531e+00 2.18 -3.571722287e+00 -2.834009947e+00 -2.408544301e+00 2.20 -3.600443319e+00 -2.970987415e+00 -2.579834046e+00 2.22 -3.621816786e+00 -3.094140689e+00 -2.729110850e+00 2.24 -3.636816293e+00 -3.202957428e+00 -2.858792899e+00 2.26 -3.646128759e+00 -3.298446822e+00 -2.971896464e+00 2.28 -3.650177879e+00 -3.381944415e+00 -3.071453438e+00 2.30 -3.649248640e+00 -3.455170127e+00 -3.160492288e+00 2.32 -3.643439007e+00 -3.519921454e+00 -3.241171490e+00 2.34 -3.632763744e+00 -3.577018164e+00 -3.313850059e+00 2.36 -3.617418087e+00 -3.626936930e+00 -3.378985381e+00 2.38 -3.597624310e+00 -3.669597458e+00 -3.437183887e+00 2.40 -3.573432094e+00 -3.704849394e+00 -3.489069741e+00 2.42 -3.544487606e+00 -3.732488517e+00 -3.535195994e+00 2.44 -3.510365386e+00 -3.752111320e+00 -3.575786627e+00 2.46 -3.470643199e+00 -3.763225752e+00 -3.610631184e+00 2.48 -3.425187551e+00 -3.765678577e+00 -3.639253019e+00 2.50 -3.374135211e+00 -3.759688230e+00 -3.661205232e+00 2.52 -3.317664677e+00 -3.745565437e+00 -3.676367784e+00 2.54 -3.256104557e+00 -3.723918348e+00 -3.685149169e+00 2.56 -3.189861758e+00 -3.695427801e+00 -3.688072491e+00 2.58 -3.119349001e+00 -3.660769637e+00 -3.685716926e+00 2.60 -3.044981422e+00 -3.620563133e+00 -3.679017168e+00 2.62 -2.967140740e+00 -3.575580324e+00 -3.668909758e+00 2.64 -2.886067393e+00 -3.526538157e+00 -3.655847348e+00 2.66 -2.801967679e+00 -3.474091805e+00 -3.640342078e+00 2.68 -2.715069429e+00 -3.418808173e+00 -3.622802645e+00 2.70 -2.626032042e+00 -3.361015191e+00 -3.603278724e+00 2.72 -2.535752748e+00 -3.301031605e+00 -3.581637014e+00 2.74 -2.444776208e+00 -3.239291269e+00 -3.557573681e+00 2.76 -2.353615895e+00 -3.176258086e+00 -3.530819758e+00 2.78 -2.262787289e+00 -3.112398160e+00 -3.501110085e+00 2.80 -2.172807850e+00 -3.048186714e+00 -3.468179448e+00 2.82 -2.084191846e+00 -2.984092330e+00 -3.431741679e+00 2.84 -1.997434971e+00 -2.920530225e+00 -3.391434696e+00 2.86 -1.913034758e+00 -2.857903256e+00 -3.346992235e+00 2.88 -1.831498127e+00 -2.796536561e+00 -3.298242668e+00 2.90 -1.753334401e+00 -2.736247812e+00 -3.245016067e+00 2.92 -1.679054711e+00 -2.676512675e+00 -3.187141080e+00 2.94 -1.609171992e+00 -2.616797966e+00 -3.124444562e+00 2.96 -1.544200932e+00 -2.556571719e+00 -3.056751167e+00 2.98 -1.484558284e+00 -2.495303132e+00 -2.983881729e+00 3.00 -1.429878488e+00 -2.432489357e+00 -2.905668902e+00 3.02 -1.379439731e+00 -2.367927186e+00 -2.822367623e+00 3.04 -1.332610719e+00 -2.301703857e+00 -2.734666808e+00 3.06 -1.288956426e+00 -2.233944245e+00 -2.643311293e+00 3.08 -1.248095912e+00 -2.164774124e+00 -2.549048574e+00 3.10 -1.209648891e+00 -2.094320113e+00 -2.452634048e+00 3.12 -1.173235334e+00 -2.022709599e+00 -2.354825735e+00 3.14 -1.138474970e+00 -1.950070674e+00 -2.256382526e+00 3.16 -1.104986667e+00 -1.876533273e+00 -2.158064188e+00 3.18 -1.072387633e+00 -1.802363134e+00 -2.060631352e+00 3.20 -1.040292498e+00 -1.728082280e+00 -1.964845526e+00 3.22 -1.008312046e+00 -1.654250633e+00 -1.871468912e+00 3.24 -9.760515724e-01 -1.581499516e+00 -1.781263833e+00 3.26 -9.431095332e-01 -1.510493979e+00 -1.694993183e+00 3.28 -9.092385635e-01 -1.441902940e+00 -1.613420598e+00 3.30 -8.746843986e-01 -1.376397018e+00 -1.537310450e+00 3.32 -8.397605313e-01 -1.314601486e+00 -1.467360927e+00 3.34 -8.047011579e-01 -1.256768416e+00 -1.403714101e+00 3.36 -7.697058668e-01 -1.202748501e+00 -1.345921902e+00 3.38 -7.349523854e-01 -1.152354203e+00 -1.293486131e+00 3.40 -7.005934732e-01 -1.105395674e+00 -1.245909352e+00 3.42 -6.667531589e-01 -1.061680176e+00 -1.202694892e+00 3.44 -6.335257332e-01 -1.021011390e+00 -1.163346860e+00 3.46 -6.010265842e-01 -9.831641700e-01 -1.127370153e+00 3.48 -5.693998338e-01 -9.478210434e-01 -1.094270490e+00 3.50 -5.387220594e-01 -9.146517825e-01 -1.063554435e+00 3.52 -5.093338009e-01 -8.833282754e-01 -1.034729420e+00 3.54 -4.817212328e-01 -8.535184074e-01 -1.007303783e+00 3.56 -4.547481354e-01 -8.248850008e-01 -9.807868333e-01 3.58 -4.278331473e-01 -7.970843770e-01 -9.546888514e-01 3.60 -4.016555484e-01 -7.697648265e-01 -9.285211795e-01 3.62 -3.771164607e-01 -7.425641012e-01 -9.017962810e-01 3.64 -3.544823672e-01 -7.151072201e-01 -8.740277830e-01 3.66 -3.335314236e-01 -6.870545350e-01 -8.447879070e-01 3.68 -3.136903787e-01 -6.583284370e-01 -8.140044960e-01 3.70 -2.954745625e-01 -6.289475144e-01 -7.817413064e-01 3.72 -2.792465203e-01 -5.989474920e-01 -7.480893536e-01 3.74 -2.654308329e-01 -5.684326341e-01 -7.132403524e-01 3.76 -2.522380718e-01 -5.375491223e-01 -6.774124894e-01 3.78 -2.377776288e-01 -5.064299193e-01 -6.408272029e-01 3.80 -2.211714761e-01 -4.750113215e-01 -6.037078428e-01 3.82 -2.022014224e-01 -4.436611909e-01 -5.662758660e-01 3.84 -1.810413518e-01 -4.140604010e-01 -5.287605727e-01 3.86 -1.591283848e-01 -3.860521674e-01 -4.914066598e-01 3.88 -1.378179503e-01 -3.560828730e-01 -4.536921946e-01 3.90 -1.179438215e-01 -3.241319541e-01 -4.181498832e-01 3.92 -9.995762767e-02 -2.911668924e-01 -3.867467815e-01 3.94 -8.404831449e-02 -2.568532538e-01 -3.536098656e-01 3.96 -7.023197124e-02 -2.217462460e-01 -3.151900844e-01 3.98 -5.841751673e-02 -1.869621993e-01 -2.714102290e-01 4.00 -4.845318149e-02 -1.549555004e-01 -2.273135111e-01 4.02 -4.015802092e-02 -1.271736975e-01 -1.870172686e-01 4.04 -3.334204650e-02 -1.040111443e-01 -1.526733229e-01 4.06 -2.781796774e-02 -8.525980404e-02 -1.246978174e-01 4.08 -2.340699779e-02 -7.041782838e-02 -1.026029395e-01 4.10 -1.994068941e-02 -5.889121755e-02 -8.554990098e-02 4.12 -1.726033584e-02 -5.009165739e-02 -7.263190896e-02 4.14 -1.521509343e-02 -4.346986750e-02 -6.299078221e-02 4.16 -1.365965842e-02 -3.851776815e-02 -5.584182588e-02 4.18 -1.245206058e-02 -3.475657317e-02 -5.045738022e-02 4.20 -1.145191997e-02 -3.172256153e-02 -4.614009800e-02 4.22 -1.054202450e-02 -2.902875166e-02 -4.231033543e-02 4.24 -9.695914884e-03 -2.657640991e-02 -3.882115527e-02 4.26 -8.909806467e-03 -2.433872442e-02 -3.563350857e-02 4.28 -8.179914419e-03 -2.228888281e-02 -3.270834562e-02 4.30 -7.502453912e-03 -2.040007271e-02 -3.000661669e-02 4.32 -6.873640117e-03 -1.864896495e-02 -2.749449686e-02 4.34 -6.289765119e-03 -1.702616319e-02 -2.515906047e-02 4.36 -5.748151674e-03 -1.552575430e-02 -2.299260670e-02 4.38 -5.246858669e-03 -1.414182518e-02 -2.098743468e-02 4.40 -4.783960893e-03 -1.286846268e-02 -1.913584357e-02 4.42 -4.357533136e-03 -1.169975368e-02 -1.743013254e-02 4.44 -3.965650186e-03 -1.062978507e-02 -1.586260074e-02 4.46 -3.606386833e-03 -9.652643723e-03 -1.442554733e-02 4.48 -3.277817866e-03 -8.762416505e-03 -1.311127146e-02 4.50 -2.978018074e-03 -7.953190298e-03 -1.191207230e-02 4.52 -2.705062246e-03 -7.219051977e-03 -1.082024898e-02 4.54 -2.457025172e-03 -6.554088418e-03 -9.828100687e-03 4.56 -2.231981640e-03 -5.952386498e-03 -8.927926560e-03 4.58 -2.028006440e-03 -5.408033091e-03 -8.112025760e-03 4.60 -1.843174361e-03 -4.915131629e-03 -7.372697444e-03 4.62 -1.675560192e-03 -4.468160512e-03 -6.702240769e-03 4.64 -1.523238723e-03 -4.061969927e-03 -6.092954890e-03 4.66 -1.384284741e-03 -3.691425977e-03 -5.537138966e-03 4.68 -1.256773038e-03 -3.351394768e-03 -5.027092152e-03 4.70 -1.138778401e-03 -3.036742404e-03 -4.555113605e-03 4.72 -1.028654312e-03 -2.743078166e-03 -4.114617249e-03 4.74 -9.258690173e-04 -2.468984046e-03 -3.703476069e-03 4.76 -8.301694546e-04 -2.213785212e-03 -3.320677818e-03 4.78 -7.413025623e-04 -1.976806833e-03 -2.965210249e-03 4.80 -6.590152786e-04 -1.757374076e-03 -2.636061114e-03 4.82 -5.830545415e-04 -1.554812111e-03 -2.332218166e-03 4.84 -5.131672892e-04 -1.368446105e-03 -2.052669157e-03 4.86 -4.491004599e-04 -1.197601226e-03 -1.796401840e-03 4.88 -3.906009917e-04 -1.041602644e-03 -1.562403967e-03 4.90 -3.374158226e-04 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-3.374158227e-07 -8.997755271e-07 -1.349663291e-06 5.28 -4.217697789e-08 -1.124719410e-07 -1.687079116e-07 5.30 5.504667175e-13 1.467911247e-12 2.201866870e-12 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 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