# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Groger-R-Vitek-V-Dlouhy-A--Co-Cr-Fe-Mn-Ni # implementation = 2020--Groger-R--Co-Cr-Fe-Mn-Ni--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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 3.735987032e+04 nan nan 1.02 2.940773636e+04 nan nan 1.04 2.325113909e+04 nan nan 1.06 1.846164256e+04 nan nan 1.08 1.471840605e+04 nan nan 1.10 1.177985460e+04 2.990408742e+04 nan 1.12 9.463140790e+03 2.404601347e+04 3.207180547e+04 1.14 7.629169066e+03 1.940631978e+04 2.588943161e+04 1.16 6.171612946e+03 1.571691347e+04 2.097273313e+04 1.18 5.008813680e+03 1.277186416e+04 1.704750020e+04 1.20 4.077774229e+03 1.041227352e+04 1.390214131e+04 1.22 3.329681520e+03 8.514998078e+03 1.137266817e+04 1.24 2.726554399e+03 6.984200038e+03 9.331448642e+03 1.26 2.238719109e+03 5.744988372e+03 7.678741489e+03 1.28 1.842902012e+03 4.738609263e+03 6.336293352e+03 1.30 1.520779014e+03 3.918791461e+03 5.242473687e+03 1.32 1.257870568e+03 3.248960596e+03 4.348563637e+03 1.34 1.042694541e+03 2.700103849e+03 3.615913656e+03 1.36 8.661139422e+02 2.249125911e+03 3.013755060e+03 1.38 7.208338712e+02 1.877580787e+03 2.517511473e+03 1.40 6.010108955e+02 1.570688338e+03 2.107488691e+03 1.42 5.019500931e+02 1.316567814e+03 1.767854552e+03 1.44 4.198684780e+02 1.105639668e+03 1.485842954e+03 1.46 3.517084822e+02 9.301575510e+02 1.251129945e+03 1.48 2.949916498e+02 7.838397004e+02 1.055342066e+03 1.50 2.477037060e+02 6.615781578e+02 8.916689680e+02 1.52 2.082030579e+02 5.592077142e+02 7.545567670e+02 1.54 1.751481435e+02 4.733230094e+02 6.394641099e+02 1.56 1.474400669e+02 4.011327065e+02 5.426674569e+02 1.58 1.241767967e+02 3.403429859e+02 4.611067087e+02 1.60 1.046161609e+02 2.890647251e+02 3.922608152e+02 1.62 8.814578833e+01 2.457382132e+02 3.340480430e+02 1.64 7.425917877e+01 2.090722281e+02 2.847450332e+02 1.66 6.253675934e+01 1.779957642e+02 2.429222545e+02 1.68 5.263031354e+01 1.516186656e+02 2.073914285e+02 1.70 4.425025326e+01 1.291995707e+02 1.771627275e+02 1.72 3.715502387e+01 1.101199076e+02 1.514100465e+02 1.74 3.114281290e+01 9.386264504e+01 1.294422063e+02 1.76 2.604484953e+01 7.999467599e+01 1.106799682e+02 1.78 2.171978009e+01 6.815231177e+01 9.463710716e+01 1.80 1.804906945e+01 5.802974407e+01 8.090478908e+01 1.82 1.493312610e+01 4.936949186e+01 6.913873054e+01 1.84 1.228792923e+01 4.195428795e+01 5.904859785e+01 1.86 1.004250634e+01 3.560056447e+01 5.038879931e+01 1.88 8.136893745e+00 3.015306961e+01 4.295103659e+01 1.90 6.520411977e+00 2.548034449e+01 3.655867064e+01 1.92 5.150218775e+00 2.147095846e+01 3.106171509e+01 1.94 3.990030256e+00 1.803017271e+01 2.633248979e+01 1.96 3.009107251e+00 1.507715757e+01 2.226218658e+01 1.98 2.181310606e+00 1.254276354e+01 1.875812550e+01 2.00 1.484294190e+00 1.036793619e+01 1.574125002e+01 2.02 8.989232383e-01 8.502229868e+00 1.314388831e+01 2.04 4.088380844e-01 6.902515972e+00 1.090800132e+01 2.06 6.404194740e-05 5.531779976e+00 8.983839829e+00 2.08 -3.393376904e-01 4.358284560e+00 7.328733029e+00 2.10 -6.195642364e-01 3.354794887e+00 5.906053096e+00 2.12 -8.493182656e-01 2.497900276e+00 4.684227373e+00 2.14 -1.036015829e+00 1.767466625e+00 3.636024894e+00 2.16 -1.185982377e+00 1.146173755e+00 2.737995176e+00 2.18 -1.304693786e+00 6.191238737e-01 1.969936146e+00 2.20 -1.396873882e+00 1.735099746e-01 1.314446662e+00 2.22 -1.466585637e+00 -2.017081217e-01 7.564983198e-01 2.24 -1.517332748e+00 -5.161892926e-01 2.829466734e-01 2.26 -1.552121971e+00 -7.783125384e-01 -1.176371775e-01 2.28 -1.573507280e+00 -9.953159418e-01 -4.551614921e-01 2.30 -1.583653073e+00 -1.173453815e+00 -7.382172460e-01 2.32 -1.584392116e+00 -1.318124315e+00 -9.742464952e-01 2.34 -1.577258846e+00 -1.433978774e+00 -1.169664617e+00 2.36 -1.563558788e+00 -1.525073484e+00 -1.330029177e+00 2.38 -1.544425662e+00 -1.595000042e+00 -1.460175921e+00 2.40 -1.520809545e+00 -1.646882683e+00 -1.564293649e+00 2.42 -1.493494921e+00 -1.683430093e+00 -1.646001754e+00 2.44 -1.463152388e+00 -1.706986155e+00 -1.708418119e+00 2.46 -1.430363058e+00 -1.719573326e+00 -1.754217142e+00 2.48 -1.395648143e+00 -1.722929701e+00 -1.785679282e+00 2.50 -1.359497922e+00 -1.718540635e+00 -1.804734160e+00 2.52 -1.322338082e+00 -1.707665702e+00 -1.813083800e+00 2.54 -1.284535726e+00 -1.691361630e+00 -1.812330745e+00 2.56 -1.246406888e+00 -1.670501901e+00 -1.803887027e+00 2.58 -1.208222876e+00 -1.645827307e+00 -1.788983926e+00 2.60 -1.170212719e+00 -1.618009923e+00 -1.768688017e+00 2.62 -1.132565684e+00 -1.587607587e+00 -1.743916063e+00 2.64 -1.095441013e+00 -1.555085575e+00 -1.715463173e+00 2.66 -1.058971747e+00 -1.520893547e+00 -1.684018164e+00 2.68 -1.023267279e+00 -1.485440219e+00 -1.650175493e+00 2.70 -9.884154375e-01 -1.449076299e+00 -1.614445627e+00 2.72 -9.544841622e-01 -1.412086180e+00 -1.577275431e+00 2.74 -9.215228234e-01 -1.374698517e+00 -1.539068041e+00 2.76 -8.895631135e-01 -1.337107986e+00 -1.500173568e+00 2.78 -8.586139368e-01 -1.299480188e+00 -1.460892871e+00 2.80 -8.286606322e-01 -1.261955292e+00 -1.421482503e+00 2.82 -7.996744249e-01 -1.224651113e+00 -1.382158916e+00 2.84 -7.716209333e-01 -1.187665730e+00 -1.343102024e+00 2.86 -7.444678415e-01 -1.151079678e+00 -1.304458191e+00 2.88 -7.181724700e-01 -1.114962687e+00 -1.266342747e+00 2.90 -6.926847503e-01 -1.079386059e+00 -1.228842050e+00 2.92 -6.679754017e-01 -1.044414288e+00 -1.192015194e+00 2.94 -6.440199136e-01 -1.010103881e+00 -1.155895367e+00 2.96 -6.207917504e-01 -9.765043571e-01 -1.120491887e+00 2.98 -5.982706071e-01 -9.436590627e-01 -1.085824402e+00 3.00 -5.764453222e-01 -9.116058196e-01 -1.051929845e+00 3.02 -5.553049512e-01 -8.803774340e-01 -1.018825821e+00 3.04 -5.348393280e-01 -8.500020783e-01 -9.865237958e-01 3.06 -5.150390626e-01 -8.205035629e-01 -9.550310813e-01 3.08 -4.958953943e-01 -7.919015124e-01 -9.243513718e-01 3.10 -4.774000164e-01 -7.642114561e-01 -8.944851567e-01 3.12 -4.595448754e-01 -7.374448449e-01 -8.654300333e-01 3.14 -4.423219481e-01 -7.116090030e-01 -8.371809270e-01 3.16 -4.257229999e-01 -6.867069664e-01 -8.097302330e-01 3.18 -4.097393268e-01 -6.627336729e-01 -7.830678869e-01 3.20 -3.943614821e-01 -6.396741693e-01 -7.571813730e-01 3.22 -3.795789916e-01 -6.175095387e-01 -7.320556792e-01 3.24 -3.653800574e-01 -5.962171599e-01 -7.076732029e-01 3.26 -3.517512524e-01 -5.757703356e-01 -6.840136149e-01 3.28 -3.386772068e-01 -5.561378935e-01 -6.610536862e-01 3.30 -3.261402880e-01 -5.372837642e-01 -6.387670815e-01 3.32 -3.141226176e-01 -5.191696638e-01 -6.171288129e-01 3.34 -3.026134562e-01 -5.017649211e-01 -5.961304113e-01 3.36 -2.916030781e-01 -4.850382814e-01 -5.757680651e-01 3.38 -2.810803614e-01 -4.689546562e-01 -5.560381784e-01 3.40 -2.710325540e-01 -4.534747645e-01 -5.369372681e-01 3.42 -2.614450365e-01 -4.385547643e-01 -5.184618472e-01 3.44 -2.523010826e-01 -4.241458741e-01 -5.006082934e-01 3.46 -2.435816187e-01 -4.101963551e-01 -4.833727069e-01 3.48 -2.352649801e-01 -3.966779472e-01 -4.667507571e-01 3.50 -2.273266674e-01 -3.835800586e-01 -4.507375207e-01 3.52 -2.197391010e-01 -3.708931217e-01 -4.353273113e-01 3.54 -2.124722203e-01 -3.586082340e-01 -4.205135026e-01 3.56 -2.055052109e-01 -3.467170942e-01 -4.062883448e-01 3.58 -1.988251855e-01 -3.352119349e-01 -3.926427761e-01 3.60 -1.924186899e-01 -3.240854521e-01 -3.795662293e-01 3.62 -1.862713899e-01 -3.133307317e-01 -3.670464348e-01 3.64 -1.803679789e-01 -3.029411746e-01 -3.550692191e-01 3.66 -1.746920851e-01 -2.929104184e-01 -3.436178543e-01 3.68 -1.692276406e-01 -2.832322585e-01 -3.326711517e-01 3.70 -1.639645626e-01 -2.739005674e-01 -3.222050535e-01 3.72 -1.588946573e-01 -2.649092124e-01 -3.121931725e-01 3.74 -1.540097333e-01 -2.562519729e-01 -3.026065628e-01 3.76 -1.493015738e-01 -2.479224562e-01 -2.934134886e-01 3.78 -1.447619092e-01 -2.399140130e-01 -2.845791920e-01 3.80 -1.403823901e-01 -2.322196521e-01 -2.760656594e-01 3.82 -1.361546133e-01 -2.248319548e-01 -2.678320235e-01 3.84 -1.320714810e-01 -2.177429888e-01 -2.598508624e-01 3.86 -1.281275017e-01 -2.109442216e-01 -2.521118639e-01 3.88 -1.243174674e-01 -2.044264342e-01 -2.446061320e-01 3.90 -1.206363761e-01 -1.981796343e-01 -2.373253235e-01 3.92 -1.170794228e-01 -1.921929692e-01 -2.302616228e-01 3.94 -1.136419927e-01 -1.864546393e-01 -2.234077167e-01 3.96 -1.103196530e-01 -1.809518110e-01 -2.167567686e-01 3.98 -1.071081459e-01 -1.756705301e-01 -2.103023931e-01 4.00 -1.040033818e-01 -1.705956346e-01 -2.040386297e-01 4.02 -1.010014325e-01 -1.657106684e-01 -1.979599171e-01 4.04 -9.809852456e-02 -1.609977945e-01 -1.920610672e-01 4.06 -9.529103309e-02 -1.564396595e-01 -1.863372390e-01 4.08 -9.257547593e-02 -1.520279036e-01 -1.807839128e-01 4.10 -8.994850770e-02 -1.477573828e-01 -1.753968642e-01 4.12 -8.740691430e-02 -1.436231433e-01 -1.701721383e-01 4.14 -8.494760755e-02 -1.396204136e-01 -1.651060240e-01 4.16 -8.256762008e-02 -1.357445979e-01 -1.601950283e-01 4.18 -8.026410036e-02 -1.319912698e-01 -1.554358508e-01 4.20 -7.803430803e-02 -1.283561662e-01 -1.508253584e-01 4.22 -7.587544980e-02 -1.248351812e-01 -1.463605602e-01 4.24 -7.378351008e-02 -1.214243604e-01 -1.420385820e-01 4.26 -7.175406576e-02 -1.181198952e-01 -1.378566416e-01 4.28 -6.978301308e-02 -1.149181177e-01 -1.338120243e-01 4.30 -6.786656161e-02 -1.118154948e-01 -1.299020576e-01 4.32 -6.600122236e-02 -1.088086239e-01 -1.261240871e-01 4.34 -6.418379599e-02 -1.058942274e-01 -1.224754525e-01 4.36 -6.241136118e-02 -1.030691485e-01 -1.189534626e-01 4.38 -6.068126303e-02 -1.003303459e-01 -1.155553720e-01 4.40 -5.899110157e-02 -9.767489036e-02 -1.122783570e-01 4.42 -5.733872032e-02 -9.509995963e-02 -1.091194917e-01 4.44 -5.572219504e-02 -9.260283484e-02 -1.060757246e-01 4.46 -5.413982241e-02 -9.018089642e-02 -1.031438552e-01 4.48 -5.259010889e-02 -8.783130857e-02 -1.003205107e-01 4.50 -5.107175962e-02 -8.555013797e-02 -9.760212276e-02 4.52 -4.958366741e-02 -8.333339699e-02 -9.498490447e-02 4.54 -4.812490174e-02 -8.117736519e-02 -9.246482767e-02 4.56 -4.669469790e-02 -7.907858001e-02 -9.003760002e-02 4.58 -4.529244614e-02 -7.703382755e-02 -8.769864245e-02 4.60 -4.391768089e-02 -7.504013342e-02 -8.544306662e-02 4.62 -4.256997774e-02 -7.309475367e-02 -8.326565258e-02 4.64 -4.124806362e-02 -7.119516580e-02 -8.116082647e-02 4.66 -3.995029617e-02 -6.933905982e-02 -7.912263835e-02 4.68 -3.867528790e-02 -6.752432946e-02 -7.714496838e-02 4.70 -3.742189964e-02 -6.574906333e-02 -7.522414254e-02 4.72 -3.618922495e-02 -6.401153626e-02 -7.335830184e-02 4.74 -3.497657447e-02 -6.231020060e-02 -7.154568397e-02 4.76 -3.378346025e-02 -6.064367771e-02 -6.978458832e-02 4.78 -3.260958020e-02 -5.901074935e-02 -6.807337364e-02 4.80 -3.145480240e-02 -5.741034930e-02 -6.641045590e-02 4.82 -3.031914957e-02 -5.584155490e-02 -6.479430611e-02 4.84 -2.920278346e-02 -5.430357869e-02 -6.322344831e-02 4.86 -2.810598924e-02 -5.279576015e-02 -6.169645761e-02 4.88 -2.702915999e-02 -5.131755740e-02 -6.021195827e-02 4.90 -2.597278110e-02 -4.986853903e-02 -5.876862192e-02 4.92 -2.493741471e-02 -4.844837592e-02 -5.736516580e-02 4.94 -2.392368421e-02 -4.705683314e-02 -5.600035106e-02 4.96 -2.293225867e-02 -4.569376187e-02 -5.467298119e-02 4.98 -2.196383732e-02 -4.435909137e-02 -5.338190040e-02 5.00 -2.101913404e-02 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