# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Zhou-X-W-Foster-M-E-Sills-R-B--Fe-Ni-Cr # implementation = 2018--Zhou-X-W--Fe-Ni-Cr--LAMMPS--ipr1 # composition = Cr3Fe # 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 5.209186689e+02 nan nan 0.92 4.745047470e+02 nan nan 0.94 4.323902425e+02 nan nan 0.96 3.942488570e+02 nan nan 0.98 3.597342279e+02 nan nan 1.00 3.284060381e+02 4.807932101e+02 nan 1.02 2.998760064e+02 4.414819244e+02 4.987442971e+02 1.04 2.738861902e+02 4.055815064e+02 4.590012798e+02 1.06 2.502383145e+02 3.728184281e+02 4.225825756e+02 1.08 2.287160207e+02 3.428365411e+02 3.891637339e+02 1.10 2.090811218e+02 3.153042482e+02 3.585074966e+02 1.12 1.911127026e+02 2.900014589e+02 3.304412302e+02 1.14 1.746465052e+02 2.667777930e+02 3.047230616e+02 1.16 1.595627855e+02 2.454907348e+02 2.810608587e+02 1.18 1.457513046e+02 2.259670896e+02 2.592412761e+02 1.20 1.331004058e+02 2.080144746e+02 2.391351486e+02 1.22 1.215053723e+02 1.914663440e+02 2.206163907e+02 1.24 1.108781510e+02 1.762064342e+02 2.035312660e+02 1.26 1.011426749e+02 1.621518795e+02 1.877307479e+02 1.28 9.222264354e+01 1.492211082e+02 1.731050928e+02 1.30 8.404523520e+01 1.373156412e+02 1.595867252e+02 1.32 7.654922902e+01 1.263293196e+02 1.471224438e+02 1.34 6.967582096e+01 1.161708527e+02 1.356379336e+02 1.36 6.336175820e+01 1.067720215e+02 1.250349245e+02 1.38 5.754929516e+01 9.807910184e+01 1.152195320e+02 1.40 5.219392435e+01 9.004296537e+01 1.061191929e+02 1.42 4.726153515e+01 8.261520265e+01 9.767924311e+01 1.44 4.272502444e+01 7.574854919e+01 8.985973818e+01 1.46 3.856156263e+01 6.939784190e+01 8.263238906e+01 1.48 3.474570660e+01 6.352072685e+01 7.596685499e+01 1.50 3.124466847e+01 5.808132541e+01 6.981743901e+01 1.52 2.802573102e+01 5.305455204e+01 6.412848303e+01 1.54 2.506961908e+01 4.842132033e+01 5.885148865e+01 1.56 2.237167749e+01 4.415628122e+01 5.395280493e+01 1.58 1.992628484e+01 4.022445206e+01 4.940762495e+01 1.60 1.771188334e+01 3.659140545e+01 4.519180234e+01 1.62 1.569367504e+01 3.323243539e+01 4.127957630e+01 1.64 1.383896218e+01 3.013089596e+01 3.764704514e+01 1.66 1.212746509e+01 2.727137125e+01 3.427711149e+01 1.68 1.054955495e+01 2.463553359e+01 3.116001080e+01 1.70 9.099192992e+00 2.220204737e+01 2.828663513e+01 1.72 7.769219654e+00 1.994903686e+01 2.564025354e+01 1.74 6.550680490e+00 1.785813903e+01 2.319580551e+01 1.76 5.434300910e+00 1.591828363e+01 2.092775040e+01 1.78 4.411961978e+00 1.412574124e+01 1.881790601e+01 1.80 3.477118770e+00 1.247880904e+01 1.685638901e+01 1.82 2.624319451e+00 1.097083950e+01 1.503735628e+01 1.84 1.848516054e+00 9.587919460e+00 1.335490528e+01 1.86 1.144617099e+00 8.313072220e+00 1.180164758e+01 1.88 5.073290597e-01 7.132330861e+00 1.036910985e+01 1.90 -6.881567623e-02 6.037292066e+00 9.048480634e+00 1.92 -5.890354505e-01 5.023487698e+00 7.831010288e+00 1.94 -1.058148147e+00 4.087563257e+00 6.708065744e+00 1.96 -1.481010855e+00 3.225716988e+00 5.671132194e+00 1.98 -1.861906016e+00 2.433607147e+00 4.712097214e+00 2.00 -2.204447006e+00 1.706826278e+00 3.823976707e+00 2.02 -2.511606320e+00 1.041258025e+00 3.001808111e+00 2.04 -2.785853860e+00 4.331574218e-01 2.243007277e+00 2.06 -3.029308767e+00 -1.209342924e-01 1.546576543e+00 2.08 -3.243906132e+00 -6.242095069e-01 9.113210088e-01 2.10 -3.431526613e+00 -1.079538950e+00 3.341840189e-01 2.12 -3.594073684e+00 -1.489896197e+00 -1.901240819e-01 2.14 -3.733494708e+00 -1.858342104e+00 -6.680039509e-01 2.16 -3.851714790e+00 -2.187877607e+00 -1.104915264e+00 2.18 -3.950558253e+00 -2.481393729e+00 -1.504900297e+00 2.20 -4.031814573e+00 -2.741675570e+00 -1.870642930e+00 2.22 -4.097269414e+00 -2.971429786e+00 -2.203877407e+00 2.24 -4.148710912e+00 -3.173297220e+00 -2.505992135e+00 2.26 -4.187800849e+00 -3.349860718e+00 -2.778344760e+00 2.28 -4.216053197e+00 -3.503633616e+00 -3.022300698e+00 2.30 -4.234608497e+00 -3.637027015e+00 -3.239174261e+00 2.32 -4.243854612e+00 -3.752306110e+00 -3.430208808e+00 2.34 -4.243192828e+00 -3.851536042e+00 -3.596617584e+00 2.36 -4.231209181e+00 -3.936526232e+00 -3.739661154e+00 2.38 -4.206363047e+00 -4.008852953e+00 -3.860723189e+00 2.40 -4.167943188e+00 -4.069872191e+00 -3.961361724e+00 2.42 -4.116791255e+00 -4.120715965e+00 -4.043279702e+00 2.44 -4.055349712e+00 -4.162187919e+00 -4.108261618e+00 2.46 -3.986988784e+00 -4.194655813e+00 -4.158164743e+00 2.48 -3.915001788e+00 -4.218065526e+00 -4.194854957e+00 2.50 -3.841809942e+00 -4.232044449e+00 -4.220131805e+00 2.52 -3.768694981e+00 -4.236186159e+00 -4.235612621e+00 2.54 -3.696020953e+00 -4.230400470e+00 -4.242653088e+00 2.56 -3.623673495e+00 -4.215196517e+00 -4.242420048e+00 2.58 -3.551448109e+00 -4.191743165e+00 -4.235885642e+00 2.60 -3.479257462e+00 -4.161659923e+00 -4.223822429e+00 2.62 -3.407173067e+00 -4.126639405e+00 -4.206815194e+00 2.64 -3.335372536e+00 -4.088085798e+00 -4.185284970e+00 2.66 -3.264064532e+00 -4.046920140e+00 -4.159527724e+00 2.68 -3.193430707e+00 -4.003593916e+00 -4.129767590e+00 2.70 -3.123598476e+00 -3.958244184e+00 -4.096221858e+00 2.72 -3.054642393e+00 -3.910888880e+00 -4.059170152e+00 2.74 -2.986604332e+00 -3.861575701e+00 -4.019012280e+00 2.76 -2.919518577e+00 -3.810449434e+00 -3.976292648e+00 2.78 -2.853427038e+00 -3.757737091e+00 -3.931666860e+00 2.80 -2.788374299e+00 -3.703671692e+00 -3.885796237e+00 2.82 -2.724380604e+00 -3.648376195e+00 -3.839180673e+00 2.84 -2.661421346e+00 -3.591756874e+00 -3.791976683e+00 2.86 -2.599481789e+00 -3.533446178e+00 -3.743875727e+00 2.88 -2.538458693e+00 -3.472844022e+00 -3.694122089e+00 2.90 -2.478160527e+00 -3.409270694e+00 -3.641701815e+00 2.92 -2.418397062e+00 -3.342200331e+00 -3.585668915e+00 2.94 -2.359042088e+00 -3.271493899e+00 -3.525492012e+00 2.96 -2.299981934e+00 -3.197539074e+00 -3.461285137e+00 2.98 -2.241257968e+00 -3.121233876e+00 -3.393824567e+00 3.00 -2.183068464e+00 -3.043815497e+00 -3.324347698e+00 3.02 -2.125675694e+00 -2.966601022e+00 -3.254222783e+00 3.04 -2.069316317e+00 -2.890732825e+00 -3.184624155e+00 3.06 -2.014142677e+00 -2.817013017e+00 -3.116324449e+00 3.08 -1.960207330e+00 -2.745855757e+00 -3.049650155e+00 3.10 -1.907478996e+00 -2.677358191e+00 -2.984565003e+00 3.12 -1.855879425e+00 -2.611466014e+00 -2.920822128e+00 3.14 -1.805317798e+00 -2.548011537e+00 -2.858109243e+00 3.16 -1.755714869e+00 -2.486777570e+00 -2.796148160e+00 3.18 -1.707013905e+00 -2.427554563e+00 -2.734765169e+00 3.20 -1.659181366e+00 -2.370163720e+00 -2.673931908e+00 3.22 -1.612202015e+00 -2.314386535e+00 -2.613676005e+00 3.24 -1.566072708e+00 -2.259966629e+00 -2.554048304e+00 3.26 -1.520797113e+00 -2.206703794e+00 -2.495108683e+00 3.28 -1.476381565e+00 -2.154447610e+00 -2.436916350e+00 3.30 -1.432832913e+00 -2.103086722e+00 -2.379459830e+00 3.32 -1.390156995e+00 -2.052539917e+00 -2.322658579e+00 3.34 -1.348357841e+00 -2.002748749e+00 -2.266459010e+00 3.36 -1.307437123e+00 -1.953671476e+00 -2.210842013e+00 3.38 -1.267393749e+00 -1.905278228e+00 -2.155820439e+00 3.40 -1.228223501e+00 -1.857547218e+00 -2.101435744e+00 3.42 -1.189918672e+00 -1.810461934e+00 -2.047752809e+00 3.44 -1.152467699e+00 -1.764009106e+00 -1.994853078e+00 3.46 -1.115854792e+00 -1.718177584e+00 -1.942826446e+00 3.48 -1.080059574e+00 -1.672957243e+00 -1.891762772e+00 3.50 -1.045056761e+00 -1.628338730e+00 -1.841743782e+00 3.52 -1.010815909e+00 -1.584314548e+00 -1.792836296e+00 3.54 -9.773012521e-01 -1.540877465e+00 -1.745087465e+00 3.56 -9.444717216e-01 -1.498022660e+00 -1.698522373e+00 3.58 -9.122811494e-01 -1.455747906e+00 -1.653144067e+00 3.60 -8.806787562e-01 -1.414054312e+00 -1.608935685e+00 3.62 -8.496099545e-01 -1.372947032e+00 -1.565864203e+00 3.64 -8.190175268e-01 -1.332435836e+00 -1.523885033e+00 3.66 -7.888432100e-01 -1.292535446e+00 -1.482946849e+00 3.68 -7.590297028e-01 -1.253265588e+00 -1.442996017e+00 3.70 -7.295230619e-01 -1.214650665e+00 -1.403980197e+00 3.72 -7.002754466e-01 -1.176719045e+00 -1.365850950e+00 3.74 -6.712480751e-01 -1.139501959e+00 -1.328565223e+00 3.76 -6.424142509e-01 -1.103032016e+00 -1.292085906e+00 3.78 -6.137622409e-01 -1.067341421e+00 -1.256381581e+00 3.80 -5.852977645e-01 -1.032460001e+00 -1.221425772e+00 3.82 -5.570458330e-01 -9.984131492e-01 -1.187195836e+00 3.84 -5.290516688e-01 -9.652198410e-01 -1.153671771e+00 3.86 -5.013805015e-01 -9.328908593e-01 -1.120835034e+00 3.88 -4.741160713e-01 -9.014274041e-01 -1.088667500e+00 3.90 -4.473577861e-01 -8.708201861e-01 -1.057150584e+00 3.92 -4.212166070e-01 -8.410491325e-01 -1.026264616e+00 3.94 -3.958098241e-01 -8.120837433e-01 -9.959883940e-01 3.96 -3.712550712e-01 -7.838841454e-01 -9.662989881e-01 3.98 -3.476639616e-01 -7.564027896e-01 -9.371716910e-01 4.00 -3.251358452e-01 -7.295867229e-01 -9.085803316e-01 4.02 -3.037521792e-01 -7.033803084e-01 -8.804974616e-01 4.04 -2.835719726e-01 -6.777282116e-01 -8.528948933e-01 4.06 -2.646286852e-01 -6.525784741e-01 -8.257449515e-01 4.08 -2.469288332e-01 -6.278854429e-01 -7.990202392e-01 4.10 -2.304523895e-01 -6.036123638e-01 -7.726953828e-01 4.12 -2.151549171e-01 -5.797334253e-01 -7.467477238e-01 4.14 -2.009712130e-01 -5.562351267e-01 -7.211583077e-01 4.16 -1.878201099e-01 -5.331168355e-01 -6.959128113e-01 4.18 -1.756100071e-01 -5.103905221e-01 -6.710023799e-01 4.20 -1.642446589e-01 -4.880796736e-01 -6.464242875e-01 4.22 -1.536287502e-01 -4.662174993e-01 -6.221823928e-01 4.24 -1.436728489e-01 -4.448445528e-01 -5.982872985e-01 4.26 -1.342974092e-01 -4.240059857e-01 -5.747562193e-01 4.28 -1.254355915e-01 -4.037486180e-01 -5.516124956e-01 4.30 -1.170347991e-01 -3.841180549e-01 -5.288847616e-01 4.32 -1.090569356e-01 -3.651560329e-01 -5.066057825e-01 4.34 -1.014774954e-01 -3.468981453e-01 -4.848109889e-01 4.36 -9.428368640e-02 -3.293720623e-01 -4.635367799e-01 4.38 -8.747184613e-02 -3.125962845e-01 -4.428186575e-01 4.40 -8.104444287e-02 -2.965794356e-01 -4.226892887e-01 4.42 -7.500697109e-02 -2.813200692e-01 -4.031766229e-01 4.44 -6.936501664e-02 -2.668068964e-01 -3.843021289e-01 4.46 -6.412172934e-02 -2.530193834e-01 -3.660793156e-01 4.48 -5.927587681e-02 -2.399286169e-01 -3.485125905e-01 4.50 -5.482057917e-02 -2.274983791e-01 -3.315965676e-01 4.52 -5.074274994e-02 -2.156863681e-01 -3.153158740e-01 4.54 -4.702320017e-02 -2.044455312e-01 -2.996455040e-01 4.56 -4.363730803e-02 -1.937254776e-01 -2.845517144e-01 4.58 -4.055612085e-02 -1.834739596e-01 -2.699934456e-01 4.60 -3.774772259e-02 -1.736382780e-01 -2.559241984e-01 4.62 -3.517866083e-02 -1.641673667e-01 -2.422942879e-01 4.64 -3.281490182e-02 -1.550124493e-01 -2.290533510e-01 4.66 -3.062521539e-02 -1.461292269e-01 -2.161529724e-01 4.68 -2.858057587e-02 -1.374790695e-01 -2.035492714e-01 4.70 -2.665514073e-02 -1.290302494e-01 -1.912053099e-01 4.72 -2.482659443e-02 -1.207589313e-01 -1.790931517e-01 4.74 -2.307698018e-02 -1.126498585e-01 -1.671954495e-01 4.76 -2.139309624e-02 -1.046966760e-01 -1.555064501e-01 4.78 -1.976583569e-02 -9.690184992e-02 -1.440323390e-01 4.80 -1.818975836e-02 -8.927616480e-02 -1.327908878e-01 4.82 -1.666298766e-02 -8.183781124e-02 -1.218104236e-01 4.84 -1.518642752e-02 -7.461109979e-02 -1.111281682e-01 4.86 -1.376311592e-02 -6.762486488e-02 -1.007880544e-01 4.88 -1.239756552e-02 -6.091067231e-02 -9.083815380e-02 4.90 -1.109512442e-02 -5.450087102e-02 -8.132788564e-02 4.92 -9.861385375e-03 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