# 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 = CoFe2 # 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 5.159556068e+02 0.86 4.800878144e+02 0.88 4.465784073e+02 0.90 4.152772351e+02 0.92 3.860435034e+02 0.94 3.587451996e+02 0.96 3.332585535e+02 0.98 3.094675305e+02 1.00 2.872633560e+02 1.02 2.665440686e+02 1.04 2.472141002e+02 1.06 2.291838823e+02 1.08 2.123694756e+02 1.10 1.966922228e+02 1.12 1.820784219e+02 1.14 1.684590201e+02 1.16 1.557693259e+02 1.18 1.439487390e+02 1.20 1.329404969e+02 1.22 1.226914362e+02 1.24 1.131517696e+02 1.26 1.042748756e+02 1.28 9.601710161e+01 1.30 8.833757921e+01 1.32 8.119805018e+01 1.34 7.456270367e+01 1.36 6.839802330e+01 1.38 6.267264354e+01 1.40 5.735721495e+01 1.42 5.242427782e+01 1.44 4.784814348e+01 1.46 4.360478293e+01 1.48 3.967172244e+01 1.50 3.602794549e+01 1.52 3.265380081e+01 1.54 2.953091615e+01 1.56 2.664211731e+01 1.58 2.397135227e+01 1.60 2.150361996e+01 1.62 1.922490350e+01 1.64 1.712210754e+01 1.66 1.518299961e+01 1.68 1.339615494e+01 1.70 1.175090494e+01 1.72 1.023728869e+01 1.74 8.846007627e+00 1.76 7.568382974e+00 1.78 6.396315862e+00 1.80 5.322249958e+00 1.82 4.339136438e+00 1.84 3.440401170e+00 1.86 2.619913944e+00 1.88 1.871959668e+00 1.90 1.191211365e+00 1.92 5.726156185e-01 1.94 9.719363764e-03 1.96 -4.988076635e-01 1.98 -9.569508012e-01 2.00 -1.369538148e+00 2.02 -1.740046134e+00 2.04 -2.071709747e+00 2.06 -2.367538498e+00 2.08 -2.630331363e+00 2.10 -2.862690762e+00 2.12 -3.067035649e+00 2.14 -3.245613754e+00 2.16 -3.400513036e+00 2.18 -3.533672403e+00 2.20 -3.646891731e+00 2.22 -3.741882511e+00 2.24 -3.820557084e+00 2.26 -3.883695977e+00 2.28 -3.932624596e+00 2.30 -3.968836864e+00 2.32 -3.993493630e+00 2.34 -4.007781566e+00 2.36 -4.012444647e+00 2.38 -4.008384317e+00 2.40 -3.996527726e+00 2.42 -3.977647389e+00 2.44 -3.952456510e+00 2.46 -3.921613130e+00 2.48 -3.885724002e+00 2.50 -3.845348207e+00 2.52 -3.801000524e+00 2.54 -3.753154587e+00 2.56 -3.702245811e+00 2.58 -3.648674136e+00 2.60 -3.592806579e+00 2.62 -3.534979613e+00 2.64 -3.475501387e+00 2.66 -3.414653793e+00 2.68 -3.352694392e+00 2.70 -3.289862524e+00 2.72 -3.228202571e+00 2.74 -3.177799902e+00 2.76 -3.126721757e+00 2.78 -3.061557014e+00 2.80 -2.996423191e+00 2.82 -2.931451129e+00 2.84 -2.866758689e+00 2.86 -2.802451748e+00 2.88 -2.738625136e+00 2.90 -2.675363499e+00 2.92 -2.612742107e+00 2.94 -2.550827599e+00 2.96 -2.489678677e+00 2.98 -2.429346752e+00 3.00 -2.369876540e+00 3.02 -2.311306620e+00 3.04 -2.253669943e+00 3.06 -2.196994314e+00 3.08 -2.141302832e+00 3.10 -2.086614294e+00 3.12 -2.032943583e+00 3.14 -1.980302011e+00 3.16 -1.928697646e+00 3.18 -1.878135610e+00 3.20 -1.828618359e+00 3.22 -1.780145933e+00 3.24 -1.732716199e+00 3.26 -1.686325063e+00 3.28 -1.640966673e+00 3.30 -1.596633603e+00 3.32 -1.553317024e+00 3.34 -1.511006859e+00 3.36 -1.469691929e+00 3.38 -1.429360084e+00 3.40 -1.389998323e+00 3.42 -1.351592908e+00 3.44 -1.314129463e+00 3.46 -1.277593069e+00 3.48 -1.241968351e+00 3.50 -1.207239549e+00 3.52 -1.173390598e+00 3.54 -1.140405186e+00 3.56 -1.108266816e+00 3.58 -1.076958855e+00 3.60 -1.046464590e+00 3.62 -1.016767265e+00 3.64 -9.878501228e-01 3.66 -9.596964405e-01 3.68 -9.322895618e-01 3.70 -9.056129251e-01 3.72 -8.796500893e-01 3.74 -8.543847564e-01 3.76 -8.298007918e-01 3.78 -8.058822418e-01 3.80 -7.826133498e-01 3.82 -7.599190765e-01 3.84 -7.325800075e-01 3.86 -6.764820833e-01 3.88 -5.649206556e-01 3.90 -4.768928800e-01 3.92 -4.625130417e-01 3.94 -4.485487428e-01 3.96 -4.349890973e-01 3.98 -4.218234218e-01 4.00 -4.090412386e-01 4.02 -3.966322785e-01 4.04 -3.845864816e-01 4.06 -3.728939992e-01 4.08 -3.615451937e-01 4.10 -3.505306387e-01 4.12 -3.398411187e-01 4.14 -3.294676279e-01 4.16 -3.194013694e-01 4.18 -3.096337531e-01 4.20 -3.001563939e-01 4.22 -2.909611101e-01 4.24 -2.820399204e-01 4.26 -2.733850414e-01 4.28 -2.649888852e-01 4.30 -2.568440562e-01 4.32 -2.489433481e-01 4.34 -2.412797409e-01 4.36 -2.338463974e-01 4.38 -2.266366601e-01 4.40 -2.196440478e-01 4.42 -2.123715410e-01 4.44 -1.987032890e-01 4.46 -1.632464936e-01 4.48 -8.753816289e-02 4.50 -1.154296839e-22 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