# 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 = CrFe3 # 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 5.929613135e+02 nan nan 0.92 5.395473508e+02 nan nan 0.94 4.911399078e+02 nan nan 0.96 4.473292583e+02 nan nan 0.98 4.077005029e+02 nan nan 1.00 3.717624088e+02 5.467253044e+02 nan 1.02 3.390755710e+02 5.015147488e+02 5.673655395e+02 1.04 3.093328552e+02 4.602594912e+02 5.216355002e+02 1.06 2.822930098e+02 4.226228860e+02 4.797664850e+02 1.08 2.576997788e+02 3.882085737e+02 4.413881567e+02 1.10 2.352821659e+02 3.566490152e+02 4.062166042e+02 1.12 2.147951951e+02 3.276837515e+02 3.740253905e+02 1.14 1.960503325e+02 3.011227119e+02 3.445363521e+02 1.16 1.789033808e+02 2.767890822e+02 3.174351169e+02 1.18 1.632225727e+02 2.544838475e+02 2.924779900e+02 1.20 1.488773912e+02 2.339939787e+02 2.695023667e+02 1.22 1.357466082e+02 2.151325580e+02 2.483564713e+02 1.24 1.237262114e+02 1.977625926e+02 2.288673686e+02 1.26 1.127251399e+02 1.817821473e+02 2.108686469e+02 1.28 1.026565307e+02 1.670923585e+02 1.942331783e+02 1.30 9.343941568e+01 1.535791770e+02 1.788753854e+02 1.32 8.500211386e+01 1.411229216e+02 1.647247536e+02 1.34 7.727494277e+01 1.296203041e+02 1.516942656e+02 1.36 7.018640277e+01 1.189925545e+02 1.396763481e+02 1.38 6.367189979e+01 1.091768937e+02 1.285660308e+02 1.40 5.768049702e+01 1.001158255e+02 1.182786324e+02 1.42 5.217237813e+01 9.175234729e+01 1.087502262e+02 1.44 4.711474470e+01 8.403033438e+01 9.993382284e+01 1.46 4.247857711e+01 7.689666729e+01 9.179352153e+01 1.48 3.823317120e+01 7.030340485e+01 8.429106404e+01 1.50 3.434307122e+01 6.421072346e+01 7.737452815e+01 1.52 3.077453526e+01 5.858848098e+01 7.098352871e+01 1.54 2.750579715e+01 5.341112634e+01 6.506457921e+01 1.56 2.452686766e+01 4.864849172e+01 5.957844068e+01 1.58 2.182642286e+01 4.426342736e+01 5.449515069e+01 1.60 1.937994274e+01 4.021924468e+01 4.978652813e+01 1.62 1.715221280e+01 3.648706958e+01 4.542382413e+01 1.64 1.510967427e+01 3.304544570e+01 4.138056524e+01 1.66 1.322992445e+01 2.987518580e+01 3.763642728e+01 1.68 1.150135768e+01 2.695546301e+01 3.417724092e+01 1.70 9.916810959e+00 2.426317702e+01 3.098952610e+01 1.72 8.468217986e+00 2.177496901e+01 2.805413821e+01 1.74 7.145346784e+00 1.947094607e+01 2.534569675e+01 1.76 5.937321291e+00 1.733828391e+01 2.283850550e+01 1.78 4.834519828e+00 1.537112167e+01 2.051285079e+01 1.80 3.829146782e+00 1.356560629e+01 1.835624920e+01 1.82 2.914729200e+00 1.191382279e+01 1.636042585e+01 1.84 2.085406170e+00 1.040152899e+01 1.451751252e+01 1.86 1.335423149e+00 9.011563003e+00 1.281844157e+01 1.88 6.589109100e-01 7.729132893e+00 1.125335749e+01 1.90 4.988067884e-02 6.544330213e+00 9.812401248e+00 1.92 -4.976872714e-01 5.450995928e+00 8.486114516e+00 1.94 -9.896863585e-01 4.444365867e+00 7.265398525e+00 1.96 -1.431614390e+00 3.519641564e+00 6.141279671e+00 1.98 -1.828353699e+00 2.671829468e+00 5.105081852e+00 2.00 -2.184075995e+00 1.896112016e+00 4.149123966e+00 2.02 -2.502274985e+00 1.188061300e+00 3.267600603e+00 2.04 -2.785900652e+00 5.436180120e-01 2.456961842e+00 2.06 -3.037521415e+00 -4.105127086e-02 1.715251581e+00 2.08 -3.259467015e+00 -5.696656723e-01 1.040494723e+00 2.10 -3.453920986e+00 -1.045946613e+00 4.291655980e-01 2.12 -3.622968404e+00 -1.473621676e+00 -1.242285749e-01 2.14 -3.768615114e+00 -1.856357821e+00 -6.262325890e-01 2.16 -3.892798882e+00 -2.197690420e+00 -1.083016518e+00 2.18 -3.997401099e+00 -2.500986635e+00 -1.499435222e+00 2.20 -4.084261121e+00 -2.769446034e+00 -1.878889790e+00 2.22 -4.155188194e+00 -3.006127256e+00 -2.223761521e+00 2.24 -4.211954686e+00 -3.213978862e+00 -2.535921533e+00 2.26 -4.256237126e+00 -3.395850125e+00 -2.817029377e+00 2.28 -4.289466412e+00 -3.554471585e+00 -3.068624643e+00 2.30 -4.312585391e+00 -3.692413662e+00 -3.292137988e+00 2.32 -4.325797012e+00 -3.812037432e+00 -3.488916053e+00 2.34 -4.328478196e+00 -3.915456484e+00 -3.660281179e+00 2.36 -4.319422589e+00 -4.004520252e+00 -3.807607936e+00 2.38 -4.297449127e+00 -4.080814499e+00 -3.932388045e+00 2.40 -4.262154916e+00 -4.145661881e+00 -4.036269633e+00 2.42 -4.214448954e+00 -4.200102779e+00 -4.121053942e+00 2.44 -4.156563672e+00 -4.244852324e+00 -4.188660058e+00 2.46 -4.091523936e+00 -4.280260013e+00 -4.241055906e+00 2.48 -4.022351327e+00 -4.306325148e+00 -4.280175078e+00 2.50 -3.951396834e+00 -4.322819998e+00 -4.307836285e+00 2.52 -3.880066642e+00 -4.329524109e+00 -4.325680177e+00 2.54 -3.809151276e+00 -4.326503424e+00 -4.335131288e+00 2.56 -3.739213225e+00 -4.314315225e+00 -4.337382325e+00 2.58 -3.670573452e+00 -4.294035518e+00 -4.333396716e+00 2.60 -3.603513965e+00 -4.267086506e+00 -4.323920578e+00 2.62 -3.538307851e+00 -4.234942593e+00 -4.309501374e+00 2.64 -3.474723910e+00 -4.198848734e+00 -4.290514861e+00 2.66 -3.412302087e+00 -4.159663351e+00 -4.267204490e+00 2.68 -3.350681988e+00 -4.117862948e+00 -4.239736832e+00 2.70 -3.289566847e+00 -4.073683683e+00 -4.208271754e+00 2.72 -3.228712907e+00 -4.027356187e+00 -4.173038012e+00 2.74 -3.167937615e+00 -3.979136984e+00 -4.134395779e+00 2.76 -3.107130018e+00 -3.929332436e+00 -4.092861881e+00 2.78 -3.046248935e+00 -3.878368588e+00 -4.049075214e+00 2.80 -2.985301779e+00 -3.826733623e+00 -4.003693862e+00 2.82 -2.924306379e+00 -3.774599114e+00 -3.957258284e+00 2.84 -2.863248685e+00 -3.721856970e+00 -3.910267002e+00 2.86 -2.802052756e+00 -3.668165662e+00 -3.862931005e+00 2.88 -2.740580445e+00 -3.612965287e+00 -3.814965350e+00 2.90 -2.678664510e+00 -3.555420868e+00 -3.765763031e+00 2.92 -2.616167641e+00 -3.494824355e+00 -3.714659983e+00 2.94 -2.553044639e+00 -3.430872996e+00 -3.660926781e+00 2.96 -2.489384263e+00 -3.363762569e+00 -3.604142931e+00 2.98 -2.425409569e+00 -3.294158590e+00 -3.544546867e+00 3.00 -2.361440516e+00 -3.223051750e+00 -3.482878841e+00 3.02 -2.297831144e+00 -3.151541523e+00 -3.420109493e+00 3.04 -2.234902060e+00 -3.080619520e+00 -3.357160541e+00 3.06 -2.172895758e+00 -3.011014517e+00 -3.294702944e+00 3.08 -2.111959124e+00 -2.943130075e+00 -3.233077330e+00 3.10 -2.052153662e+00 -2.877069303e+00 -3.172320820e+00 3.12 -1.993481915e+00 -2.812715547e+00 -3.112266379e+00 3.14 -1.935917318e+00 -2.749830658e+00 -3.052655767e+00 3.16 -1.879427967e+00 -2.688140793e+00 -2.993230354e+00 3.18 -1.823990522e+00 -2.627394807e+00 -2.933783886e+00 3.20 -1.769595109e+00 -2.567394083e+00 -2.874179709e+00 3.22 -1.716243748e+00 -2.508000373e+00 -2.814344835e+00 3.24 -1.663946621e+00 -2.449130580e+00 -2.754254036e+00 3.26 -1.612717697e+00 -2.390745901e+00 -2.693915279e+00 3.28 -1.562571321e+00 -2.332839858e+00 -2.633356896e+00 3.30 -1.513519890e+00 -2.275427746e+00 -2.572623888e+00 3.32 -1.465572828e+00 -2.218538084e+00 -2.511776951e+00 3.34 -1.418735469e+00 -2.162206201e+00 -2.450893794e+00 3.36 -1.373009140e+00 -2.106469635e+00 -2.390071890e+00 3.38 -1.328390903e+00 -2.051364912e+00 -2.329429517e+00 3.40 -1.284873481e+00 -1.996925535e+00 -2.269104683e+00 3.42 -1.242445170e+00 -1.943180754e+00 -2.209251226e+00 3.44 -1.201089753e+00 -1.890154836e+00 -2.150032186e+00 3.46 -1.160786386e+00 -1.837867701e+00 -2.091611090e+00 3.48 -1.121509466e+00 -1.786333913e+00 -2.034142320e+00 3.50 -1.083228529e+00 -1.735564232e+00 -1.977761876e+00 3.52 -1.045908166e+00 -1.685566418e+00 -1.922579830e+00 3.54 -1.009507997e+00 -1.636345533e+00 -1.868675535e+00 3.56 -9.739827249e-01 -1.587905607e+00 -1.816096033e+00 3.58 -9.392822937e-01 -1.540250595e+00 -1.764857649e+00 3.60 -9.053522068e-01 -1.493385530e+00 -1.714950243e+00 3.62 -8.721340144e-01 -1.447317570e+00 -1.666343184e+00 3.64 -8.395660499e-01 -1.402056882e+00 -1.618992052e+00 3.66 -8.075844666e-01 -1.357617255e+00 -1.572845105e+00 3.68 -7.761246362e-01 -1.314016387e+00 -1.527848779e+00 3.70 -7.451229809e-01 -1.271275781e+00 -1.483951773e+00 3.72 -7.145192867e-01 -1.229420212e+00 -1.441107630e+00 3.74 -6.842595007e-01 -1.188476768e+00 -1.399275900e+00 3.76 -6.542989738e-01 -1.148473496e+00 -1.358422194e+00 3.78 -6.246060020e-01 -1.109437686e+00 -1.318517429e+00 3.80 -5.951654522e-01 -1.071393939e+00 -1.279536671e+00 3.82 -5.659821100e-01 -1.034362090e+00 -1.241457754e+00 3.84 -5.370833690e-01 -9.983551661e-01 -1.204259986e+00 3.86 -5.085207791e-01 -9.633775283e-01 -1.167922988e+00 3.88 -4.803700430e-01 -9.294233323e-01 -1.132425743e+00 3.90 -4.527291209e-01 -8.964755063e-01 -1.097745921e+00 3.92 -4.257142926e-01 -8.645053371e-01 -1.063859401e+00 3.94 -3.994542576e-01 -8.334727747e-01 -1.030740022e+00 3.96 -3.740826105e-01 -8.033275255e-01 -9.983595475e-01 3.98 -3.497292927e-01 -7.740109138e-01 -9.666876603e-01 4.00 -3.265117871e-01 -7.454584711e-01 -9.356926754e-01 4.02 -3.045269432e-01 -7.176031140e-01 -9.053413557e-01 4.04 -2.838442674e-01 -6.903787226e-01 -8.755999379e-01 4.06 -2.645013758e-01 -6.637238869e-01 -8.464349296e-01 4.08 -2.465020577e-01 -6.375855131e-01 -8.178136006e-01 4.10 -2.298170844e-01 -6.119220108e-01 -7.897052066e-01 4.12 -2.143875795e-01 -5.867057594e-01 -7.620818850e-01 4.14 -2.001304929e-01 -5.619246304e-01 -7.349196595e-01 4.16 -1.869455137e-01 -5.375823934e-01 -7.081993879e-01 4.18 -1.747226683e-01 -5.136979594e-01 -6.819076185e-01 4.20 -1.633498423e-01 -4.903035075e-01 -6.560372722e-01 4.22 -1.527195696e-01 -4.674416775e-01 -6.305881159e-01 4.24 -1.427345836e-01 -4.451620727e-01 -6.055669529e-01 4.26 -1.333118203e-01 -4.235174201e-01 -5.809875030e-01 4.28 -1.243847390e-01 -4.025597142e-01 -5.568699382e-01 4.30 -1.159040106e-01 -3.823366748e-01 -5.332400601e-01 4.32 -1.078367565e-01 -3.628887872e-01 -5.101281361e-01 4.34 -1.001646105e-01 -3.442470868e-01 -4.875674205e-01 4.36 -9.288093261e-02 -3.264317690e-01 -4.655924142e-01 4.38 -8.598752340e-02 -3.094515994e-01 -4.442369368e-01 4.40 -7.949116800e-02 -2.933040082e-01 -4.235320935e-01 4.42 -7.340030948e-02 -2.779757299e-01 -4.035042557e-01 4.44 -6.772209432e-02 -2.634437939e-01 -3.841731425e-01 4.46 -6.245997005e-02 -2.496767185e-01 -3.655501467e-01 4.48 -5.761192548e-02 -2.366357625e-01 -3.476369910e-01 4.50 -5.316952877e-02 -2.242761600e-01 -3.304248277e-01 4.52 -4.911757008e-02 -2.125483079e-01 -3.138938747e-01 4.54 -4.543433872e-02 -2.013989091e-01 -2.980136346e-01 4.56 -4.209245465e-02 -1.907721213e-01 -2.827437436e-01 4.58 -3.905990871e-02 -1.806107577e-01 -2.680354471e-01 4.60 -3.630231615e-02 -1.708574724e-01 -2.538336601e-01 4.62 -3.378315031e-02 -1.614567268e-01 -2.400795391e-01 4.64 -3.146638741e-02 -1.523554571e-01 -2.267134385e-01 4.66 -2.931762162e-02 -1.435054082e-01 -2.136780966e-01 4.68 -2.730530524e-02 -1.348645867e-01 -2.009218610e-01 4.70 -2.540140047e-02 -1.263988274e-01 -1.884017463e-01 4.72 -2.358298942e-02 -1.180831445e-01 -1.760861050e-01 4.74 -2.183217800e-02 -1.099027394e-01 -1.639567056e-01 4.76 -2.013650860e-02 -1.018535553e-01 -1.520100485e-01 4.78 -1.848834428e-02 -9.394228613e-02 -1.402577839e-01 4.80 -1.688442393e-02 -8.618579279e-02 -1.287261648e-01 4.82 -1.532566993e-02 -7.860992761e-02 -1.174545446e-01 4.84 -1.381624651e-02 -7.124781374e-02 -1.064929955e-01 4.86 -1.236269933e-02 -6.413759606e-02 -9.589920714e-02 4.88 -1.097304726e-02 -5.732034864e-02 -8.573488318e-02 4.90 -9.655884537e-03 -5.083683105e-02 -7.606189598e-02 4.92 -8.419548241e-03 -4.472544718e-02 -6.693848245e-02 4.94 -7.271397483e-03 -3.901972150e-02 -5.841575514e-02 4.96 -6.217240643e-03 -3.374604340e-02 -5.053477205e-02 4.98 -5.260933331e-03 -2.892334777e-02 -4.332435026e-02 5.00 -4.404156006e-03 -2.456133888e-02 -3.679972746e-02 5.02 -3.646358452e-03 -2.066038952e-02 -3.096215768e-02 5.04 -2.984900354e-03 -1.721178543e-02 -2.579935556e-02 5.06 -2.415231525e-03 -1.419856543e-02 -2.128663775e-02 5.08 -1.931265836e-03 -1.159630613e-02 -1.738871226e-02 5.10 -1.525753050e-03 -9.374935914e-03 -1.406054790e-02 5.12 -1.190582092e-03 -7.501895333e-03 -1.125267503e-02 5.14 -9.176516829e-04 -5.941777163e-03 -8.913088690e-03 5.16 -6.984135490e-04 -4.657976444e-03 -6.987487653e-03 5.18 -5.248046344e-04 -3.614189267e-03 -5.421724320e-03 5.20 -3.892889561e-04 -2.775609676e-03 -4.163731423e-03 5.22 -2.850230275e-04 -2.109817926e-03 -3.164934603e-03 5.24 -2.059537522e-04 -1.587375073e-03 -2.381190059e-03 5.26 -1.468567321e-04 -1.182154912e-03 -1.773306631e-03 5.28 -1.033257584e-04 -8.714543178e-04 -1.307222918e-03 5.30 -7.172548897e-05 -6.357945223e-04 -9.537140521e-04 5.32 -4.911919937e-05 -4.592612581e-04 -6.889034518e-04 5.34 -3.318236877e-05 -3.284615068e-04 -4.926980795e-04 5.36 -2.211107793e-05 -2.325723181e-04 -3.488613197e-04 5.38 -1.453213092e-05 -1.630421929e-04 -2.445646391e-04 5.40 -9.419723092e-06 -1.131692476e-04 -1.697544949e-04 5.42 -6.021587245e-06 -7.777839522e-05 -1.166678734e-04 5.44 -3.795982568e-06 -5.293030810e-05 -7.939558509e-05 5.46 -2.359694806e-06 -3.566761468e-05 -5.350147453e-05 5.48 -1.446389978e-06 -2.379980143e-05 -3.569972401e-05 5.50 -8.741658559e-07 -1.572546429e-05 -2.358820531e-05 5.52 -5.209107848e-07 -1.028872165e-05 -1.543308599e-05 5.54 -3.060393811e-07 -6.665607357e-06 -9.998412391e-06 5.56 -1.772638593e-07 -4.275892033e-06 -6.413838559e-06 5.58 -1.012225943e-07 -2.715855878e-06 -4.073784005e-06 5.60 -6.176378139e-08 -1.721230065e-06 -2.581845170e-06 5.62 0.000000000e+00 -9.751199622e-07 -1.462679943e-06 5.64 0.000000000e+00 -6.071320744e-07 -9.106981115e-07 5.66 0.000000000e+00 -3.738542794e-07 -5.607814191e-07 5.68 0.000000000e+00 -2.276698600e-07 -3.415047901e-07 5.70 0.000000000e+00 -1.371144588e-07 -2.056716882e-07 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00