# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2010--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Nb-C # implementation = 2010--Kim-H-K--Fe-Nb-C--LAMMPS--ipr1 # composition = CFe2 # 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 4.216368416e+02 0.88 3.877639298e+02 0.90 3.564086021e+02 0.92 3.273906293e+02 0.94 3.005425374e+02 0.96 2.757087012e+02 0.98 2.527445011e+02 1.00 2.315155411e+02 1.02 2.118969221e+02 1.04 1.937725673e+02 1.06 1.770345961e+02 1.08 1.615827432e+02 1.10 1.473238194e+02 1.12 1.341712110e+02 1.14 1.220444155e+02 1.16 1.108686112e+02 1.18 1.005742565e+02 1.20 9.109671963e+01 1.22 8.237593344e+01 1.24 7.435607606e+01 1.26 6.698527372e+01 1.28 6.021532507e+01 1.30 5.400144495e+01 1.32 4.830202641e+01 1.34 4.307841954e+01 1.36 3.829472585e+01 1.38 3.391760718e+01 1.40 2.991610787e+01 1.42 2.626148948e+01 1.44 2.292707689e+01 1.46 1.988811520e+01 1.48 1.712163642e+01 1.50 1.460633544e+01 1.52 1.232245449e+01 1.54 1.025167557e+01 1.56 8.377020235e+00 1.58 6.682756234e+00 1.60 5.154310531e+00 1.62 3.778188249e+00 1.64 2.541897160e+00 1.66 1.433877286e+00 1.68 4.434353109e-01 1.70 -4.393165524e-01 1.72 -1.223517543e+00 1.74 -1.917611439e+00 1.76 -2.529396056e+00 1.78 -3.066069345e+00 1.80 -3.534272370e+00 1.82 -3.940129339e+00 1.84 -4.289284897e+00 1.86 -4.586938874e+00 1.88 -4.837878638e+00 1.90 -5.046509237e+00 1.92 -5.216881450e+00 1.94 -5.352717919e+00 1.96 -5.457437461e+00 1.98 -5.534177703e+00 2.00 -5.585816149e+00 2.02 -5.614989772e+00 2.04 -5.624113246e+00 2.06 -5.615395893e+00 2.08 -5.590857436e+00 2.10 -5.552342603e+00 2.12 -5.501534673e+00 2.14 -5.439967985e+00 2.16 -5.369039472e+00 2.18 -5.290019276e+00 2.20 -5.204060523e+00 2.22 -5.112208358e+00 2.24 -5.015408374e+00 2.26 -4.914514692e+00 2.28 -4.810298473e+00 2.30 -4.703419072e+00 2.32 -4.594527833e+00 2.34 -4.484189154e+00 2.36 -4.372913892e+00 2.38 -4.261942711e+00 2.40 -4.152993250e+00 2.42 -4.041288646e+00 2.44 -3.930048375e+00 2.46 -3.819649990e+00 2.48 -3.710334155e+00 2.50 -3.602310577e+00 2.52 -3.495760839e+00 2.54 -3.390841004e+00 2.56 -3.287684015e+00 2.58 -3.186401895e+00 2.60 -3.087087766e+00 2.62 -2.989817704e+00 2.64 -2.894652439e+00 2.66 -2.801638911e+00 2.68 -2.710811694e+00 2.70 -2.622194300e+00 2.72 -2.535800371e+00 2.74 -2.451634760e+00 2.76 -2.369694608e+00 2.78 -2.290034428e+00 2.80 -2.212953375e+00 2.82 -2.137955995e+00 2.84 -2.064568104e+00 2.86 -1.993322711e+00 2.88 -1.924184764e+00 2.90 -1.857116372e+00 2.92 -1.792077253e+00 2.94 -1.729025134e+00 2.96 -1.667916109e+00 2.98 -1.608704967e+00 3.00 -1.551345476e+00 3.02 -1.495790644e+00 3.04 -1.441992952e+00 3.06 -1.389904555e+00 3.08 -1.339477466e+00 3.10 -1.290663717e+00 3.12 -1.243415499e+00 3.14 -1.197685286e+00 3.16 -1.153425947e+00 3.18 -1.110590834e+00 3.20 -1.069133869e+00 3.22 -1.029009611e+00 3.24 -9.901733158e-01 3.26 -9.525809888e-01 3.28 -9.161894246e-01 3.30 -8.809562437e-01 3.32 -8.468399218e-01 3.34 -8.137998128e-01 3.36 -7.817961679e-01 3.38 -7.507901510e-01 3.40 -7.207438502e-01 3.42 -6.916202876e-01 3.44 -6.633834265e-01 3.46 -6.359981781e-01 3.48 -6.094304072e-01 3.50 -5.836469389e-01 3.52 -5.586155651e-01 3.54 -5.343050540e-01 3.56 -5.106851606e-01 3.58 -4.877266423e-01 3.60 -4.654012771e-01 3.62 -4.436818883e-01 3.64 -4.225423747e-01 3.66 -4.019577491e-01 3.68 -3.819041847e-01 3.70 -3.623590719e-01 3.72 -3.433010863e-01 3.74 -3.247102692e-01 3.76 -3.065681211e-01 3.78 -2.888577103e-01 3.80 -2.715637960e-01 3.82 -2.546729663e-01 3.84 -2.381737897e-01 3.86 -2.220569786e-01 3.88 -2.063155612e-01 3.90 -1.909445673e-01 3.92 -1.740644122e-01 3.94 -1.392148942e-01 3.96 -5.637886670e-02 3.98 5.687095293e-02 4.00 7.112026304e-02 4.02 7.906411844e-02 4.04 8.671462859e-02 4.06 9.405087935e-02 4.08 1.010500406e-01 4.10 1.076880054e-01 4.12 1.139401960e-01 4.14 1.197825237e-01 4.16 1.251924697e-01 4.18 1.301502382e-01 4.20 1.346399094e-01 4.22 1.386505100e-01 4.24 1.421769092e-01 4.26 1.452204529e-01 4.28 1.477892643e-01 4.30 1.498981669e-01 4.32 1.515682193e-01 4.34 1.528258947e-01 4.36 1.537019694e-01 4.38 1.542302190e-01 4.40 1.544460309e-01 4.42 1.543850490e-01 4.44 1.540819486e-01 4.46 1.535694209e-01 4.48 1.528774140e-01 4.50 1.520326488e-01 4.52 1.503843314e-01 4.54 1.395445742e-01 4.56 1.009631077e-01 4.58 3.156000034e-02 4.60 -8.486063057e-23 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