# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Choi-W-M-Kim-Y-Seol-D-Lee-B-J--Co-Cr # implementation = 2017--Choi-W-M--Co-Cr--LAMMPS--ipr1 # composition = CoCr2 # 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 6.538169762e+02 0.80 6.063739194e+02 0.82 5.621795989e+02 0.84 5.210202448e+02 0.86 4.826957169e+02 0.88 4.470186575e+02 0.90 4.138136955e+02 0.92 3.829166999e+02 0.94 3.541740980e+02 0.96 3.274422094e+02 0.98 3.025866000e+02 1.00 2.794815054e+02 1.02 2.580092902e+02 1.04 2.380599398e+02 1.06 2.195305828e+02 1.08 2.023250231e+02 1.10 1.863533207e+02 1.12 1.715314279e+02 1.14 1.577808153e+02 1.16 1.450281194e+02 1.18 1.332048124e+02 1.20 1.222468925e+02 1.22 1.120945938e+02 1.24 1.026921306e+02 1.26 9.398745036e+01 1.28 8.593195950e+01 1.30 7.848029779e+01 1.32 7.159013186e+01 1.34 6.522196112e+01 1.36 5.933893563e+01 1.38 5.390668521e+01 1.40 4.889315913e+01 1.42 4.426847032e+01 1.44 4.000472741e+01 1.46 3.607593369e+01 1.48 3.245787790e+01 1.50 2.912801547e+01 1.52 2.606535747e+01 1.54 2.325036682e+01 1.56 2.066486117e+01 1.58 1.829192229e+01 1.60 1.611581119e+01 1.62 1.412188895e+01 1.64 1.229655177e+01 1.66 1.062718706e+01 1.68 9.102071979e+00 1.70 7.710303099e+00 1.72 6.441742182e+00 1.74 5.286965307e+00 1.76 4.237215239e+00 1.78 3.284356830e+00 1.80 2.420835275e+00 1.82 1.639637025e+00 1.84 9.342532250e-01 1.86 2.986454978e-01 1.88 -2.727869377e-01 1.90 -7.852624313e-01 1.92 -1.243641684e+00 1.94 -1.652420418e+00 1.96 -2.015753670e+00 1.98 -2.337481102e+00 2.00 -2.621148913e+00 2.02 -2.870025494e+00 2.04 -3.087134169e+00 2.06 -3.275261155e+00 2.08 -3.436975488e+00 2.10 -3.574644880e+00 2.12 -3.690450474e+00 2.14 -3.786400554e+00 2.16 -3.864343292e+00 2.18 -3.925969064e+00 2.20 -3.972792470e+00 2.22 -4.006200201e+00 2.24 -4.027472183e+00 2.26 -4.037789023e+00 2.28 -4.038238965e+00 2.30 -4.029824389e+00 2.32 -4.013467890e+00 2.34 -3.990017943e+00 2.36 -3.960254209e+00 2.38 -3.924892478e+00 2.40 -3.884589292e+00 2.42 -3.839946251e+00 2.44 -3.791514050e+00 2.46 -3.739787029e+00 2.48 -3.685182519e+00 2.50 -3.628076497e+00 2.52 -3.568815660e+00 2.54 -3.507719366e+00 2.56 -3.445081453e+00 2.58 -3.381171959e+00 2.60 -3.316238724e+00 2.62 -3.250508909e+00 2.64 -3.184190410e+00 2.66 -3.117473188e+00 2.68 -3.050530523e+00 2.70 -2.983520183e+00 2.72 -2.916585517e+00 2.74 -2.849856489e+00 2.76 -2.783450637e+00 2.78 -2.717473978e+00 2.80 -2.652021845e+00 2.82 -2.587179680e+00 2.84 -2.523023772e+00 2.86 -2.459621941e+00 2.88 -2.397034186e+00 2.90 -2.335313280e+00 2.92 -2.274505338e+00 2.94 -2.214650331e+00 2.96 -2.155782579e+00 2.98 -2.097931201e+00 3.00 -2.041120540e+00 3.02 -1.985370557e+00 3.04 -1.930697194e+00 3.06 -1.877112716e+00 3.08 -1.824626028e+00 3.10 -1.773242968e+00 3.12 -1.722966582e+00 3.14 -1.673797372e+00 3.16 -1.625733538e+00 3.18 -1.578771189e+00 3.20 -1.532904552e+00 3.22 -1.488126152e+00 3.24 -1.444426988e+00 3.26 -1.401796696e+00 3.28 -1.360223690e+00 3.30 -1.319695305e+00 3.32 -1.280197919e+00 3.34 -1.241717072e+00 3.36 -1.204237572e+00 3.38 -1.167743206e+00 3.40 -1.129785175e+00 3.42 -1.068408025e+00 3.44 -9.456411372e-01 3.46 -7.932318401e-01 3.48 -7.616106331e-01 3.50 -7.383625621e-01 3.52 -7.157451849e-01 3.54 -6.937464982e-01 3.56 -6.723543603e-01 3.58 -6.515565274e-01 3.60 -6.313406860e-01 3.62 -6.116944826e-01 3.64 -5.926055513e-01 3.66 -5.740615391e-01 3.68 -5.560501279e-01 3.70 -5.385590560e-01 3.72 -5.215761367e-01 3.74 -5.050892751e-01 3.76 -4.890864835e-01 3.78 -4.735558954e-01 3.80 -4.584857778e-01 3.82 -4.438645418e-01 3.84 -4.296807529e-01 3.86 -4.159231392e-01 3.88 -4.025805992e-01 3.90 -3.896422082e-01 3.92 -3.760943081e-01 3.94 -3.495198623e-01 3.96 -2.800772762e-01 3.98 -1.403266677e-01 4.00 -8.463073230e-23 4.02 0.000000000e+00 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 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