# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--LAMMPS--ipr1 # composition = CrFe2 # 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 5.257476947e+02 0.86 4.896569467e+02 0.88 4.558848994e+02 0.90 4.242895362e+02 0.92 3.947371971e+02 0.94 3.671020890e+02 0.96 3.412658427e+02 0.98 3.171171137e+02 1.00 2.945511787e+02 1.02 2.734695534e+02 1.04 2.537796325e+02 1.06 2.353943505e+02 1.08 2.182318773e+02 1.10 2.022153135e+02 1.12 1.872723791e+02 1.14 1.733351458e+02 1.16 1.603397862e+02 1.18 1.482263369e+02 1.20 1.369384742e+02 1.22 1.264233028e+02 1.24 1.166311424e+02 1.26 1.075153315e+02 1.28 9.903208033e+01 1.30 9.114030334e+01 1.32 8.380145820e+01 1.34 7.697939388e+01 1.36 7.064020775e+01 1.38 6.475211095e+01 1.40 5.928530170e+01 1.42 5.421185057e+01 1.44 4.950561095e+01 1.46 4.514208694e+01 1.48 4.109832128e+01 1.50 3.735280387e+01 1.52 3.388538540e+01 1.54 3.067719589e+01 1.56 2.771056785e+01 1.58 2.496896380e+01 1.60 2.243690789e+01 1.62 2.009992157e+01 1.64 1.794445503e+01 1.66 1.595780871e+01 1.68 1.412811050e+01 1.70 1.244427342e+01 1.72 1.089594599e+01 1.74 9.473465670e+00 1.76 8.167815173e+00 1.78 6.970581449e+00 1.80 5.873917208e+00 1.82 4.870504814e+00 1.84 3.953522415e+00 1.86 3.116612156e+00 1.88 2.353851130e+00 1.90 1.659744797e+00 1.92 1.029198066e+00 1.94 4.574623523e-01 1.96 -5.988759584e-02 1.98 -5.269739204e-01 2.00 -9.476346789e-01 2.02 -1.325441741e+00 2.04 -1.663717621e+00 2.06 -1.965551299e+00 2.08 -2.233813088e+00 2.10 -2.471168603e+00 2.12 -2.680091879e+00 2.14 -2.862877683e+00 2.16 -3.021653056e+00 2.18 -3.158396285e+00 2.20 -3.274971515e+00 2.22 -3.373141327e+00 2.24 -3.454824836e+00 2.26 -3.520927472e+00 2.28 -3.572751340e+00 2.30 -3.611761371e+00 2.32 -3.639087362e+00 2.34 -3.655763385e+00 2.36 -3.662734514e+00 2.38 -3.660863125e+00 2.40 -3.650934798e+00 2.42 -3.633663892e+00 2.44 -3.609698814e+00 2.46 -3.579627064e+00 2.48 -3.543980097e+00 2.50 -3.503235917e+00 2.52 -3.457798244e+00 2.54 -3.408014739e+00 2.56 -3.354203609e+00 2.58 -3.296658339e+00 2.60 -3.235652314e+00 2.62 -3.171443890e+00 2.64 -3.104281990e+00 2.66 -3.034412220e+00 2.68 -2.962083485e+00 2.70 -2.887554494e+00 2.72 -2.810888923e+00 2.74 -2.731192113e+00 2.76 -2.650175943e+00 2.78 -2.569947467e+00 2.80 -2.489209070e+00 2.82 -2.408404692e+00 2.84 -2.328011334e+00 2.86 -2.248530155e+00 2.88 -2.170472912e+00 2.90 -2.094344111e+00 2.92 -2.020619944e+00 2.94 -1.949725752e+00 2.96 -1.882014283e+00 2.98 -1.817747269e+00 3.00 -1.757082678e+00 3.02 -1.700069386e+00 3.04 -1.646650113e+00 3.06 -1.596672340e+00 3.08 -1.549905873e+00 3.10 -1.506064881e+00 3.12 -1.464831806e+00 3.14 -1.425880534e+00 3.16 -1.388896560e+00 3.18 -1.353592577e+00 3.20 -1.319718685e+00 3.22 -1.287067205e+00 3.24 -1.255472770e+00 3.26 -1.224808806e+00 3.28 -1.194981725e+00 3.30 -1.165924130e+00 3.32 -1.137588090e+00 3.34 -1.109939246e+00 3.36 -1.082952104e+00 3.38 -1.056606607e+00 3.40 -1.030885836e+00 3.42 -1.005774600e+00 3.44 -9.812586309e-01 3.46 -9.573241828e-01 3.48 -9.339578410e-01 3.50 -9.111464479e-01 3.52 -8.888770795e-01 3.54 -8.671370427e-01 3.56 -8.459138792e-01 3.58 -8.251953702e-01 3.60 -8.049695409e-01 3.62 -7.852246639e-01 3.64 -7.659492616e-01 3.66 -7.471321071e-01 3.68 -7.287622243e-01 3.70 -7.108288880e-01 3.72 -6.933216221e-01 3.74 -6.762301979e-01 3.76 -6.595446317e-01 3.78 -6.432551817e-01 3.80 -6.273523450e-01 3.82 -6.117894938e-01 3.84 -5.933002990e-01 3.86 -5.570810109e-01 3.88 -4.888895514e-01 3.90 -4.370190275e-01 3.92 -4.263633205e-01 3.94 -4.159501838e-01 3.96 -4.057745116e-01 3.98 -3.958312881e-01 4.00 -3.861155873e-01 4.02 -3.766225729e-01 4.04 -3.673474983e-01 4.06 -3.582857058e-01 4.08 -3.494326261e-01 4.10 -3.407837777e-01 4.12 -3.323347661e-01 4.14 -3.240812829e-01 4.16 -3.160191047e-01 4.18 -3.081440918e-01 4.20 -3.004521879e-01 4.22 -2.929394179e-01 4.24 -2.856018873e-01 4.26 -2.784357810e-01 4.28 -2.714373616e-01 4.30 -2.646029683e-01 4.32 -2.579290157e-01 4.34 -2.514119923e-01 4.36 -2.450484592e-01 4.38 -2.388350488e-01 4.40 -2.327684635e-01 4.42 -2.261918676e-01 4.44 -2.109592957e-01 4.46 -1.676185680e-01 4.48 -8.063241210e-02 4.50 -3.693758595e-23 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