# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Byggmastar-J-Nagel-M-Albe-K-et-al--Fe-O # implementation = 2019--Byggmastar-J--Fe-O--LAMMPS--ipr1 # composition = Fe2O # 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 1.313970193e+03 0.72 1.166947772e+03 0.74 1.038059131e+03 0.76 9.248284732e+02 0.78 8.251474651e+02 0.80 7.371853082e+02 0.82 6.591203378e+02 0.84 5.893886178e+02 0.86 5.271172295e+02 0.88 4.714145486e+02 0.90 4.213103624e+02 0.92 3.762212622e+02 0.94 3.357858420e+02 0.96 2.997498168e+02 0.98 2.677352775e+02 1.00 2.391337380e+02 1.02 2.135311346e+02 1.04 1.906044351e+02 1.06 1.701114761e+02 1.08 1.518525239e+02 1.10 1.357161253e+02 1.12 1.214654600e+02 1.14 1.088525669e+02 1.16 9.767043912e+01 1.18 8.769446297e+01 1.20 7.874850888e+01 1.22 7.063401227e+01 1.24 6.328898961e+01 1.26 5.668477128e+01 1.28 5.080018015e+01 1.30 4.559714244e+01 1.32 4.098507391e+01 1.34 3.682466362e+01 1.36 3.306665711e+01 1.38 2.968080366e+01 1.40 2.663843820e+01 1.42 2.390437119e+01 1.44 2.142294709e+01 1.46 1.916531598e+01 1.48 1.710065203e+01 1.50 1.519708156e+01 1.52 1.343929776e+01 1.54 1.181939157e+01 1.56 1.033005172e+01 1.58 8.951790489e+00 1.60 7.641766584e+00 1.62 6.398411606e+00 1.64 5.223439103e+00 1.66 4.123998770e+00 1.68 3.117937545e+00 1.70 2.230372993e+00 1.72 1.487795738e+00 1.74 8.653277639e-01 1.76 2.975708309e-01 1.78 -2.208482436e-01 1.80 -6.936408772e-01 1.82 -1.126262114e+00 1.84 -1.526503983e+00 1.86 -1.894406341e+00 1.88 -2.229975035e+00 1.90 -2.533773493e+00 1.92 -2.806877212e+00 1.94 -3.050763519e+00 1.96 -3.267173130e+00 1.98 -3.457979463e+00 2.00 -3.625092767e+00 2.02 -3.770410025e+00 2.04 -3.895803034e+00 2.06 -4.004006980e+00 2.08 -4.096974145e+00 2.10 -4.176955810e+00 2.12 -4.244916887e+00 2.14 -4.301757914e+00 2.16 -4.348319335e+00 2.18 -4.385385478e+00 2.20 -4.413688248e+00 2.22 -4.433910575e+00 2.24 -4.446689616e+00 2.26 -4.452619744e+00 2.28 -4.452255337e+00 2.30 -4.446113381e+00 2.32 -4.434675891e+00 2.34 -4.418392188e+00 2.36 -4.397681011e+00 2.38 -4.372932503e+00 2.40 -4.344510060e+00 2.42 -4.312752060e+00 2.44 -4.277973490e+00 2.46 -4.240467452e+00 2.48 -4.200506588e+00 2.50 -4.158344400e+00 2.52 -4.114216499e+00 2.54 -4.068341759e+00 2.56 -4.020815231e+00 2.58 -3.969564240e+00 2.60 -3.913761602e+00 2.62 -3.853596071e+00 2.64 -3.789430088e+00 2.66 -3.721783792e+00 2.68 -3.651312132e+00 2.70 -3.578776117e+00 2.72 -3.505009533e+00 2.74 -3.430882706e+00 2.76 -3.357265070e+00 2.78 -3.284988437e+00 2.80 -3.214812816e+00 2.82 -3.147396540e+00 2.84 -3.083272161e+00 2.86 -3.022829198e+00 2.88 -2.966304406e+00 2.90 -2.913779667e+00 2.92 -2.864019508e+00 2.94 -2.814442690e+00 2.96 -2.765417016e+00 2.98 -2.716956455e+00 3.00 -2.669073282e+00 3.02 -2.605925882e+00 3.04 -2.512766094e+00 3.06 -2.391358392e+00 3.08 -2.243624354e+00 3.10 -2.071650957e+00 3.12 -1.877705794e+00 3.14 -1.664274627e+00 3.16 -1.434154976e+00 3.18 -1.190678596e+00 3.20 -9.382173465e-01 3.22 -6.832852354e-01 3.24 -4.367926786e-01 3.26 -2.180591849e-01 3.28 -5.925613381e-02 3.30 1.517935067e-11 3.32 0.000000000e+00 3.34 0.000000000e+00 3.36 0.000000000e+00 3.38 0.000000000e+00 3.40 0.000000000e+00 3.42 0.000000000e+00 3.44 0.000000000e+00 3.46 0.000000000e+00 3.48 0.000000000e+00 3.50 0.000000000e+00 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