# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Deluigi-O-R-Pasianot-R-C-Valencia-F-J-et-al--Fe-Ni-Cr-Co-Cu # implementation = 2021--Deluigi-O-R--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 # composition = Co2Fe # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 -3.829509340e+02 0.92 -3.612863644e+02 0.94 -3.408715437e+02 0.96 -3.217255397e+02 0.98 -3.041024258e+02 1.00 -2.881516303e+02 1.02 -2.734890432e+02 1.04 -2.595857908e+02 1.06 -2.464112881e+02 1.08 -2.340587987e+02 1.10 -2.222843840e+02 1.12 -2.107881510e+02 1.14 -1.992943524e+02 1.16 -1.875384452e+02 1.18 -1.756727583e+02 1.20 -1.641670503e+02 1.22 -1.534681530e+02 1.24 -1.439128288e+02 1.26 -1.356369161e+02 1.28 -1.285150018e+02 1.30 -1.222201595e+02 1.32 -1.164826377e+02 1.34 -1.111494501e+02 1.36 -1.061577423e+02 1.38 -1.014351693e+02 1.40 -9.682728620e+01 1.42 -9.215054465e+01 1.44 -8.731891495e+01 1.46 -8.232424667e+01 1.48 -7.719864882e+01 1.50 -7.200581333e+01 1.52 -6.678970023e+01 1.54 -6.154669051e+01 1.56 -5.623578412e+01 1.58 -5.083602889e+01 1.60 -4.539195765e+01 1.62 -3.998699872e+01 1.64 -3.470066771e+01 1.66 -2.957417424e+01 1.68 -2.459758446e+01 1.70 -1.991377161e+01 1.72 -1.563329974e+01 1.74 -1.162361225e+01 1.76 -7.832719954e+00 1.78 -4.686174236e+00 1.80 -2.490645255e+00 1.82 -1.067683761e+00 1.84 -2.292681506e-01 1.86 1.984989331e-01 1.88 3.594461916e-01 1.90 3.520285045e-01 1.92 2.324210989e-01 1.94 5.479368577e-02 1.96 -1.382813263e-01 1.98 -3.397141607e-01 2.00 -5.712319104e-01 2.02 -8.340426754e-01 2.04 -1.107953750e+00 2.06 -1.379803402e+00 2.08 -1.643449739e+00 2.10 -1.895877307e+00 2.12 -2.134314805e+00 2.14 -2.355276419e+00 2.16 -2.556458591e+00 2.18 -2.735982964e+00 2.20 -2.892053435e+00 2.22 -3.024301901e+00 2.24 -3.135131374e+00 2.26 -3.227424326e+00 2.28 -3.303528530e+00 2.30 -3.365316942e+00 2.32 -3.414504201e+00 2.34 -3.452752981e+00 2.36 -3.481585077e+00 2.38 -3.502225239e+00 2.40 -3.515501808e+00 2.42 -3.522063364e+00 2.44 -3.522550575e+00 2.46 -3.517564265e+00 2.48 -3.507726408e+00 2.50 -3.493721516e+00 2.52 -3.475889146e+00 2.54 -3.454125153e+00 2.56 -3.428322176e+00 2.58 -3.398432742e+00 2.60 -3.364599070e+00 2.62 -3.327055792e+00 2.64 -3.286113592e+00 2.66 -3.242134705e+00 2.68 -3.195436951e+00 2.70 -3.146350490e+00 2.72 -3.095268717e+00 2.74 -3.042684855e+00 2.76 -2.989113445e+00 2.78 -2.935138640e+00 2.80 -2.881510494e+00 2.82 -2.829088480e+00 2.84 -2.778674829e+00 2.86 -2.730823388e+00 2.88 -2.685530737e+00 2.90 -2.641940245e+00 2.92 -2.598213817e+00 2.94 -2.551642970e+00 2.96 -2.499116365e+00 2.98 -2.437516568e+00 3.00 -2.363768739e+00 3.02 -2.274754937e+00 3.04 -2.167176499e+00 3.06 -2.037617813e+00 3.08 -1.882739544e+00 3.10 -1.699310125e+00 3.12 -1.484692939e+00 3.14 -1.242484824e+00 3.16 -9.824302508e-01 3.18 -7.148661151e-01 3.20 -4.493914030e-01 3.22 -1.949468112e-01 3.24 4.006509546e-02 3.26 2.484792774e-01 3.28 4.251786022e-01 3.30 5.678735173e-01 3.32 6.774980277e-01 3.34 7.579161745e-01 3.36 8.148866417e-01 3.38 8.546831263e-01 3.40 8.829003509e-01 3.42 9.037733015e-01 3.44 9.200818053e-01 3.46 9.334498232e-01 3.48 9.447788721e-01 3.50 9.546344894e-01 3.52 9.635076811e-01 3.54 9.719455707e-01 3.56 9.805717777e-01 3.58 9.899250740e-01 3.60 1.000296614e+00 3.62 1.011858781e+00 3.64 1.024690634e+00 3.66 1.038772302e+00 3.68 1.054010202e+00 3.70 1.070256935e+00 3.72 1.087322305e+00 3.74 1.104982813e+00 3.76 1.122989870e+00 3.78 1.141076904e+00 3.80 1.158964623e+00 3.82 1.176365568e+00 3.84 1.192985807e+00 3.86 1.208548322e+00 3.88 1.222962692e+00 3.90 1.236236224e+00 3.92 1.248377434e+00 3.94 1.259383893e+00 3.96 1.269232839e+00 3.98 1.277897740e+00 4.00 1.285350297e+00 4.02 1.291560566e+00 4.04 1.296496788e+00 4.06 1.300125217e+00 4.08 1.302410265e+00 4.10 1.303314296e+00 4.12 1.302797633e+00 4.14 1.300824557e+00 4.16 1.297366438e+00 4.18 1.292393485e+00 4.20 1.285871883e+00 4.22 1.277757689e+00 4.24 1.268001502e+00 4.26 1.256552162e+00 4.28 1.243355879e+00 4.30 1.228357074e+00 4.32 1.211498250e+00 4.34 1.192720138e+00 4.36 1.171962514e+00 4.38 1.149164458e+00 4.40 1.124265040e+00 4.42 1.097204396e+00 4.44 1.067924564e+00 4.46 1.036371241e+00 4.48 1.002495123e+00 4.50 9.662534142e-01 4.52 9.276154091e-01 4.54 8.866137426e-01 4.56 8.433871604e-01 4.58 7.981133562e-01 4.60 7.509919972e-01 4.62 7.022414693e-01 4.64 6.520948624e-01 4.66 6.007948775e-01 4.68 5.485866174e-01 4.70 4.957106411e-01 4.72 4.423968422e-01 4.74 3.888621402e-01 4.76 3.353096269e-01 4.78 2.819240294e-01 4.80 2.288757683e-01 4.82 1.763295117e-01 4.84 1.244604329e-01 4.86 7.346238430e-02 4.88 2.355358830e-02 4.90 -2.502047128e-02 4.92 -7.198602739e-02 4.94 -1.170536887e-01 4.96 -1.596217487e-01 4.98 -1.976508803e-01 5.00 -2.294958555e-01 5.02 -2.543066558e-01 5.04 -2.719493292e-01 5.06 -2.828997580e-01 5.08 -2.880962462e-01 5.10 -2.887664546e-01 5.12 -2.862474620e-01 5.14 -2.818051802e-01 5.16 -2.764682345e-01 5.18 -2.708931219e-01 5.20 -2.652766761e-01 5.22 -2.593327522e-01 5.24 -2.523746093e-01 5.26 -2.435235065e-01 5.28 -2.319402362e-01 5.30 -2.170354884e-01 5.32 -1.986263762e-01 5.34 -1.770089402e-01 5.36 -1.529342775e-01 5.38 -1.274950868e-01 5.40 -1.019535220e-01 5.42 -7.755106284e-02 5.44 -5.534519598e-02 5.46 -3.610257177e-02 5.48 -2.025815973e-02 5.50 -7.932898639e-03 5.52 1.016555159e-03 5.54 6.925742146e-03 5.56 1.025742674e-02 5.58 1.153974123e-02 5.60 1.131115464e-02 5.62 1.007939920e-02 5.64 8.291576012e-03 5.66 6.314102571e-03 5.68 4.423421567e-03 5.70 2.806191228e-03 5.72 1.562965724e-03 5.74 7.195299629e-04 5.76 2.397005171e-04 5.78 3.908792490e-05 5.80 2.513340274e-07 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00