# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Bonny-G-Bakaev-A-Olsson-P-et-al--Fe-Cr-Ni # implementation = 2017--Bonny-G--Fe-Cr-Ni--LAMMPS--ipr1 # composition = Cr2Ni # 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 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 9.282399376e+02 0.86 8.504336235e+02 0.88 7.799994886e+02 0.90 7.161699191e+02 0.92 6.582433260e+02 0.94 6.051893699e+02 0.96 5.568363227e+02 0.98 5.126742254e+02 1.00 4.722555495e+02 1.02 4.351721228e+02 1.04 4.010757214e+02 1.06 3.696569497e+02 1.08 3.406978637e+02 1.10 3.140133599e+02 1.12 2.894195973e+02 1.14 2.667482870e+02 1.16 2.458445057e+02 1.18 2.265659538e+02 1.20 2.087704099e+02 1.22 1.923239775e+02 1.24 1.771152209e+02 1.26 1.630488488e+02 1.28 1.500329926e+02 1.30 1.379801079e+02 1.32 1.268087201e+02 1.34 1.164492574e+02 1.36 1.068344805e+02 1.38 9.789782548e+01 1.40 8.957137123e+01 1.42 8.179447797e+01 1.44 7.452464689e+01 1.46 6.773328457e+01 1.48 6.138879884e+01 1.50 5.546316327e+01 1.52 4.991791465e+01 1.54 4.474492737e+01 1.56 3.992391214e+01 1.58 3.543749738e+01 1.60 3.130914595e+01 1.62 2.752436963e+01 1.64 2.405492209e+01 1.66 2.087292532e+01 1.68 1.797933852e+01 1.70 1.537137772e+01 1.72 1.302456954e+01 1.74 1.091835836e+01 1.76 9.034786349e+00 1.78 7.357958064e+00 1.80 5.873390838e+00 1.82 4.567583909e+00 1.84 3.427734337e+00 1.86 2.440796390e+00 1.88 1.593128898e+00 1.90 8.704690987e-01 1.92 2.580002187e-01 1.94 -2.590839103e-01 1.96 -6.950995308e-01 1.98 -1.063174598e+00 2.00 -1.375496236e+00 2.02 -1.643023965e+00 2.04 -1.872855176e+00 2.06 -2.070939847e+00 2.08 -2.242714133e+00 2.10 -2.392099064e+00 2.12 -2.522474038e+00 2.14 -2.636936939e+00 2.16 -2.738103183e+00 2.18 -2.827838861e+00 2.20 -2.907258492e+00 2.22 -2.977170211e+00 2.24 -3.038175724e+00 2.26 -3.090703693e+00 2.28 -3.135009781e+00 2.30 -3.171115984e+00 2.32 -3.199064100e+00 2.34 -3.218791247e+00 2.36 -3.230233005e+00 2.38 -3.233485402e+00 2.40 -3.228821039e+00 2.42 -3.216648377e+00 2.44 -3.197478807e+00 2.46 -3.171879555e+00 2.48 -3.140418624e+00 2.50 -3.103609159e+00 2.52 -3.061857695e+00 2.54 -3.015407458e+00 2.56 -2.964439557e+00 2.58 -2.909172171e+00 2.60 -2.849855476e+00 2.62 -2.786853944e+00 2.64 -2.720645094e+00 2.66 -2.651728339e+00 2.68 -2.580616965e+00 2.70 -2.507834346e+00 2.72 -2.433910326e+00 2.74 -2.359377514e+00 2.76 -2.284767848e+00 2.78 -2.210609788e+00 2.80 -2.137425893e+00 2.82 -2.065730785e+00 2.84 -1.996028290e+00 2.86 -1.928739255e+00 2.88 -1.864160972e+00 2.90 -1.802568697e+00 2.92 -1.744222947e+00 2.94 -1.689245532e+00 2.96 -1.637533431e+00 2.98 -1.588950187e+00 3.00 -1.543347123e+00 3.02 -1.500564430e+00 3.04 -1.460432538e+00 3.06 -1.422775585e+00 3.08 -1.387415916e+00 3.10 -1.354176363e+00 3.12 -1.322882217e+00 3.14 -1.293363279e+00 3.16 -1.265455427e+00 3.18 -1.238984587e+00 3.20 -1.213754450e+00 3.22 -1.189556541e+00 3.24 -1.166192049e+00 3.26 -1.143501048e+00 3.28 -1.121413040e+00 3.30 -1.099880482e+00 3.32 -1.078863633e+00 3.34 -1.058329604e+00 3.36 -1.038251549e+00 3.38 -1.018607757e+00 3.40 -9.993768043e-01 3.42 -9.805339122e-01 3.44 -9.620230359e-01 3.46 -9.437698400e-01 3.48 -9.257186854e-01 3.50 -9.078297827e-01 3.52 -8.900383486e-01 3.54 -8.722780223e-01 3.56 -8.544898315e-01 3.58 -8.365681078e-01 3.60 -8.183903881e-01 3.62 -7.999221382e-01 3.64 -7.811397029e-01 3.66 -7.620391476e-01 3.68 -7.426217968e-01 3.70 -7.229068307e-01 3.72 -7.029141310e-01 3.74 -6.826221044e-01 3.76 -6.620228087e-01 3.78 -6.411610471e-01 3.80 -6.200394181e-01 3.82 -5.986105022e-01 3.84 -5.768773496e-01 3.86 -5.552392978e-01 3.88 -5.337041630e-01 3.90 -5.122000795e-01 3.92 -4.903158684e-01 3.94 -4.678509057e-01 3.96 -4.452927689e-01 3.98 -4.230878621e-01 4.00 -4.013246895e-01 4.02 -3.802834266e-01 4.04 -3.601934602e-01 4.06 -3.411529862e-01 4.08 -3.231768150e-01 4.10 -3.062034854e-01 4.12 -2.901313739e-01 4.14 -2.744876417e-01 4.16 -2.591532842e-01 4.18 -2.441332479e-01 4.20 -2.294463990e-01 4.22 -2.151162570e-01 4.24 -2.011695487e-01 4.26 -1.876316506e-01 4.28 -1.745283485e-01 4.30 -1.618907603e-01 4.32 -1.497440674e-01 4.34 -1.381041201e-01 4.36 -1.269847604e-01 4.38 -1.163968045e-01 4.40 -1.063441110e-01 4.42 -9.682925127e-02 4.44 -8.785701075e-02 4.46 -7.942913329e-02 4.48 -7.154236464e-02 4.50 -6.418846983e-02 4.52 -5.735607325e-02 4.54 -5.103341747e-02 4.56 -4.520651746e-02 4.58 -3.985905981e-02 4.60 -3.496965051e-02 4.62 -3.049927255e-02 4.64 -2.643825550e-02 4.66 -2.277613629e-02 4.68 -1.949644027e-02 4.70 -1.657870037e-02 4.72 -1.399998206e-02 4.74 -1.173601770e-02 4.76 -9.762035961e-03 4.78 -8.053356368e-03 4.80 -6.585805595e-03 4.82 -5.336000880e-03 4.84 -4.281536417e-03 4.86 -3.401100685e-03 4.88 -2.674546097e-03 4.90 -2.082927111e-03 4.92 -1.608518667e-03 4.94 -1.234823404e-03 4.96 -9.465735553e-04 4.98 -7.297313722e-04 5.00 -5.714904857e-04 5.02 -4.602795110e-04 5.04 -3.857684892e-04 5.06 -3.388782577e-04 5.08 -3.117925480e-04 5.10 -2.979724535e-04 5.12 -2.921728492e-04 5.14 -2.904603496e-04 5.16 -2.902324385e-04 5.18 -2.902307333e-04 5.20 -2.902307333e-04 5.22 -2.902307333e-04 5.24 -2.902307333e-04 5.26 -2.902307333e-04 5.28 -2.902307333e-04 5.30 -2.902307333e-04 5.32 -2.902307333e-04 5.34 -2.902307333e-04 5.36 -2.902307333e-04 5.38 -2.902307333e-04 5.40 -2.902307333e-04 5.42 -2.902307333e-04 5.44 -2.902307333e-04 5.46 -2.902307333e-04 5.48 -2.902307333e-04 5.50 -2.902307333e-04 5.52 -2.902307333e-04 5.54 -2.902307333e-04 5.56 -2.902307333e-04 5.58 -2.902307333e-04 5.60 -2.902307333e-04 5.62 -2.902307333e-04 5.64 -2.902307333e-04 5.66 -2.902307333e-04 5.68 -2.902307333e-04 5.70 -2.902307333e-04 5.72 -2.902307333e-04 5.74 -2.902307333e-04 5.76 -2.902307333e-04 5.78 -2.902307333e-04 5.80 -2.902307333e-04 5.82 -2.902307333e-04 5.84 -2.902307333e-04 5.86 -2.902307333e-04 5.88 -2.902307333e-04 5.90 -2.902307333e-04 5.92 -2.902307333e-04 5.94 -2.902307333e-04 5.96 -2.902307333e-04 5.98 -2.902307333e-04 6.00 -2.902307333e-04