# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Beland-L-K-Tamm-A-Mu-S-et-al--Fe-Ni-Cr # implementation = 2017--Beland-L-K--Fe-Ni-Cr--LAMMPS--ipr1 # composition = CrNi2 # 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 3.582439634e+02 0.90 3.186630032e+02 0.92 2.842208305e+02 0.94 2.549072681e+02 0.96 2.306404914e+02 0.98 2.105697878e+02 1.00 1.939701869e+02 1.02 1.805718108e+02 1.04 1.701693024e+02 1.06 1.625294112e+02 1.08 1.575081203e+02 1.10 1.548979236e+02 1.12 1.528356596e+02 1.14 1.493394871e+02 1.16 1.442407290e+02 1.18 1.375732280e+02 1.20 1.296754526e+02 1.22 1.209656930e+02 1.24 1.119348894e+02 1.26 1.029773753e+02 1.28 9.435221038e+01 1.30 8.621403284e+01 1.32 7.862030475e+01 1.34 7.148502568e+01 1.36 6.480958028e+01 1.38 5.858733664e+01 1.40 5.279557042e+01 1.42 4.736466368e+01 1.44 4.228376502e+01 1.46 3.755058250e+01 1.48 3.314773934e+01 1.50 2.906441721e+01 1.52 2.531416850e+01 1.54 2.191176653e+01 1.56 1.885316984e+01 1.58 1.612877875e+01 1.60 1.372956598e+01 1.62 1.163732083e+01 1.64 9.822741089e+00 1.66 8.250875457e+00 1.68 6.885430832e+00 1.70 5.694380438e+00 1.72 4.650351903e+00 1.74 3.729603807e+00 1.76 2.912207302e+00 1.78 2.184358239e+00 1.80 1.534121709e+00 1.82 9.486714413e-01 1.84 4.195896170e-01 1.86 -5.570872433e-02 1.88 -4.794784695e-01 1.90 -8.546714681e-01 1.92 -1.184997682e+00 1.94 -1.474418258e+00 1.96 -1.726634723e+00 1.98 -1.946746266e+00 2.00 -2.140025864e+00 2.02 -2.310308832e+00 2.04 -2.459284727e+00 2.06 -2.588433199e+00 2.08 -2.700501672e+00 2.10 -2.798707848e+00 2.12 -2.885678858e+00 2.14 -2.963130410e+00 2.16 -3.031789045e+00 2.18 -3.092166279e+00 2.20 -3.144686483e+00 2.22 -3.189892004e+00 2.24 -3.228663286e+00 2.26 -3.262025986e+00 2.28 -3.290966411e+00 2.30 -3.316559573e+00 2.32 -3.339409074e+00 2.34 -3.359363323e+00 2.36 -3.376400312e+00 2.38 -3.390540786e+00 2.40 -3.401720909e+00 2.42 -3.409859336e+00 2.44 -3.414948429e+00 2.46 -3.416945522e+00 2.48 -3.415726641e+00 2.50 -3.410772383e+00 2.52 -3.401355962e+00 2.54 -3.386752474e+00 2.56 -3.366344489e+00 2.58 -3.340233260e+00 2.60 -3.308837584e+00 2.62 -3.272507151e+00 2.64 -3.231566510e+00 2.66 -3.186445509e+00 2.68 -3.137679032e+00 2.70 -3.085884279e+00 2.72 -3.031733942e+00 2.74 -2.975835049e+00 2.76 -2.918655153e+00 2.78 -2.860612190e+00 2.80 -2.802225897e+00 2.82 -2.744034528e+00 2.84 -2.686433450e+00 2.86 -2.629763559e+00 2.88 -2.574267917e+00 2.90 -2.520113149e+00 2.92 -2.467360739e+00 2.94 -2.416038041e+00 2.96 -2.366199491e+00 2.98 -2.317847048e+00 3.00 -2.270833518e+00 3.02 -2.224988081e+00 3.04 -2.180148494e+00 3.06 -2.136158061e+00 3.08 -2.092854785e+00 3.10 -2.050058916e+00 3.12 -2.007583455e+00 3.14 -1.965236568e+00 3.16 -1.922819766e+00 3.18 -1.880163396e+00 3.20 -1.837200672e+00 3.22 -1.793877578e+00 3.24 -1.750166075e+00 3.26 -1.706143660e+00 3.28 -1.661983815e+00 3.30 -1.617994945e+00 3.32 -1.574602922e+00 3.34 -1.532202157e+00 3.36 -1.490978244e+00 3.38 -1.450892808e+00 3.40 -1.411822618e+00 3.42 -1.373693067e+00 3.44 -1.336520726e+00 3.46 -1.300332974e+00 3.48 -1.265114949e+00 3.50 -1.230849366e+00 3.52 -1.197518790e+00 3.54 -1.165105658e+00 3.56 -1.133592284e+00 3.58 -1.102960859e+00 3.60 -1.073193485e+00 3.62 -1.044272164e+00 3.64 -1.016178847e+00 3.66 -9.888953486e-01 3.68 -9.623975295e-01 3.70 -9.366471274e-01 3.72 -9.116038492e-01 3.74 -8.872270844e-01 3.76 -8.634764124e-01 3.78 -8.403114465e-01 3.80 -8.176913302e-01 3.82 -7.955759631e-01 3.84 -7.739242115e-01 3.86 -7.526961966e-01 3.88 -7.318505023e-01 3.90 -7.113474452e-01 3.92 -6.911458895e-01 3.94 -6.712261466e-01 3.96 -6.516049980e-01 3.98 -6.323000793e-01 4.00 -6.133310439e-01 4.02 -5.947160468e-01 4.04 -5.764712476e-01 4.06 -5.586165568e-01 4.08 -5.411717288e-01 4.10 -5.241503231e-01 4.12 -5.075718058e-01 4.14 -4.914579445e-01 4.16 -4.758257134e-01 4.18 -4.606861988e-01 4.20 -4.460605302e-01 4.22 -4.319701399e-01 4.24 -4.184370426e-01 4.26 -4.054674649e-01 4.28 -3.930714354e-01 4.30 -3.812752809e-01 4.32 -3.701047433e-01 4.34 -3.595859931e-01 4.36 -3.497439836e-01 4.38 -3.404834942e-01 4.40 -3.317233810e-01 4.42 -3.235643487e-01 4.44 -3.160431261e-01 4.46 -3.091701956e-01 4.48 -3.029367729e-01 4.50 -2.973182093e-01 4.52 -2.922647913e-01 4.54 -2.877870946e-01 4.56 -2.839162729e-01 4.58 -2.802882786e-01 4.60 -2.765688761e-01 4.62 -2.724762535e-01 4.64 -2.678157395e-01 4.66 -2.625351573e-01 4.68 -2.567710686e-01 4.70 -2.508418278e-01 4.72 -2.451413073e-01 4.74 -2.399030246e-01 4.76 -2.351439715e-01 4.78 -2.307158141e-01 4.80 -2.264629254e-01 4.82 -2.221998314e-01 4.84 -2.177813936e-01 4.86 -2.131317712e-01 4.88 -2.082280431e-01 4.90 -2.030751907e-01 4.92 -1.977017012e-01 4.94 -1.921336404e-01 4.96 -1.863931770e-01 4.98 -1.804986870e-01 5.00 -1.744634261e-01 5.02 -1.682887916e-01 5.04 -1.619926686e-01 5.06 -1.555911160e-01 5.08 -1.490931289e-01 5.10 -1.425007075e-01 5.12 -1.358087683e-01 5.14 -1.290049198e-01 5.16 -1.220692018e-01 5.18 -1.149739508e-01 5.20 -1.076840892e-01 5.22 -1.001583611e-01 5.24 -9.235233632e-02 5.26 -8.422442809e-02 5.28 -7.574648822e-02 5.30 -6.692049202e-02 5.32 -5.780155655e-02 5.34 -4.852408727e-02 5.36 -3.932148965e-02 5.38 -3.051827351e-02 5.40 -2.249054485e-02 5.42 -1.559348355e-02 5.44 -1.006892174e-02 5.46 -5.981291259e-03 5.48 -3.213679420e-03 5.50 -1.520473464e-03 5.52 -6.044810958e-04 5.54 -1.843173005e-04 5.56 -3.494151602e-05 5.58 -2.091988136e-06 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