# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2008--Hepburn-D-J-Ackland-G-J--Fe-C # implementation = 2008--Hepburn-D-J--Fe-C--LAMMPS--ipr1 # composition = C2Fe # 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 7.850514548e+02 0.86 6.943493501e+02 0.88 6.123628686e+02 0.90 5.385896721e+02 0.92 4.728816185e+02 0.94 4.149598694e+02 0.96 3.638097593e+02 0.98 3.181974405e+02 1.00 2.770008472e+02 1.02 1.976434162e+02 1.04 1.677654653e+02 1.06 1.486603591e+02 1.08 1.335052649e+02 1.10 1.210029529e+02 1.12 1.102839634e+02 1.14 1.008016904e+02 1.16 9.221366928e+01 1.18 8.435200709e+01 1.20 7.713323562e+01 1.22 7.057801404e+01 1.24 6.475243149e+01 1.26 5.974643459e+01 1.28 5.556849725e+01 1.30 5.202763041e+01 1.32 4.892389813e+01 1.34 4.610007776e+01 1.36 4.344095100e+01 1.38 4.086880706e+01 1.40 3.834362770e+01 1.42 3.581920446e+01 1.44 3.322698970e+01 1.46 3.055801810e+01 1.48 2.782804171e+01 1.50 2.505610622e+01 1.52 2.226497363e+01 1.54 1.948081466e+01 1.56 1.673248324e+01 1.58 1.405266039e+01 1.60 1.148209733e+01 1.62 9.066354318e+00 1.64 6.854502930e+00 1.66 4.895882076e+00 1.68 3.193902638e+00 1.70 1.718204747e+00 1.72 4.523520920e-01 1.74 -6.063042073e-01 1.76 -1.479398392e+00 1.78 -2.203652842e+00 1.80 -1.670185126e+00 1.82 -1.946205681e+00 1.84 -2.322498914e+00 1.86 -2.600351508e+00 1.88 -2.807941195e+00 1.90 -2.969826135e+00 1.92 -3.094139794e+00 1.94 -2.894586819e+00 1.96 -2.498928349e+00 1.98 -2.499611537e+00 2.00 -2.497897029e+00 2.02 -2.478416315e+00 2.04 -2.445366741e+00 2.06 -2.402218688e+00 2.08 -2.352255793e+00 2.10 -2.298765211e+00 2.12 -2.245035073e+00 2.14 -2.194354443e+00 2.16 -2.149995430e+00 2.18 -2.115113207e+00 2.20 -2.092817203e+00 2.22 -2.086219269e+00 2.24 -2.098433917e+00 2.26 -2.132385863e+00 2.28 -2.186598582e+00 2.30 -2.255424232e+00 2.32 -2.333172842e+00 2.34 -2.414161545e+00 2.36 -2.492712625e+00 2.38 -2.563154409e+00 2.40 -2.619822679e+00 2.42 -2.657062692e+00 2.44 -2.670655573e+00 2.46 -2.662093170e+00 2.48 -2.634315096e+00 2.50 -2.590298079e+00 2.52 -2.533320034e+00 2.54 -2.462791396e+00 2.56 -2.390156654e+00 2.58 -2.316715692e+00 2.60 -2.239750759e+00 2.62 -2.161624370e+00 2.64 -2.085010329e+00 2.66 -2.012582242e+00 2.68 -1.947013525e+00 2.70 -1.890977396e+00 2.72 -1.847146881e+00 2.74 -1.817876548e+00 2.76 -1.803011457e+00 2.78 -1.801207219e+00 2.80 -1.811112110e+00 2.82 -1.831374212e+00 2.84 -1.860641411e+00 2.86 -1.897561401e+00 2.88 -1.940781683e+00 2.90 -1.988954870e+00 2.92 -2.040749492e+00 2.94 -2.094836935e+00 2.96 -2.149888390e+00 2.98 -2.204574852e+00 3.00 -2.257567125e+00 3.02 -2.307535817e+00 3.04 -2.353150860e+00 3.06 -2.393067522e+00 3.08 -2.425924302e+00 3.10 -2.450358771e+00 3.12 -2.465008504e+00 3.14 -2.468511071e+00 3.16 -2.459504740e+00 3.18 -2.431139738e+00 3.20 -2.304655884e+00 3.22 -2.087198239e+00 3.24 -1.814329479e+00 3.26 -1.516228825e+00 3.28 -1.217444118e+00 3.30 -9.368361072e-01 3.32 -6.877157254e-01 3.34 -4.781698289e-01 3.36 -3.115645952e-01 3.38 -1.872104135e-01 3.40 -1.011660756e-01 3.42 -4.715360199e-02 3.44 -1.754809672e-02 3.46 -4.399824198e-03 3.48 -5.172889873e-04 3.50 -7.612430158e-09 3.52 0.000000000e+00 3.54 0.000000000e+00 3.56 0.000000000e+00 3.58 0.000000000e+00 3.60 0.000000000e+00 3.62 0.000000000e+00 3.64 0.000000000e+00 3.66 0.000000000e+00 3.68 0.000000000e+00 3.70 0.000000000e+00 3.72 0.000000000e+00 3.74 0.000000000e+00 3.76 0.000000000e+00 3.78 0.000000000e+00 3.80 0.000000000e+00 3.82 0.000000000e+00 3.84 0.000000000e+00 3.86 0.000000000e+00 3.88 0.000000000e+00 3.90 0.000000000e+00 3.92 0.000000000e+00 3.94 0.000000000e+00 3.96 0.000000000e+00 3.98 0.000000000e+00 4.00 0.000000000e+00 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