# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Ti-C # implementation = 2009--Kim-H-K--Fe-Ti-C--LAMMPS--ipr2 # 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 nan 0.88 3.877639297e+02 0.90 3.564086020e+02 0.92 3.273906292e+02 0.94 3.005425374e+02 0.96 2.757087012e+02 0.98 2.527445011e+02 1.00 2.315155411e+02 1.02 2.118969222e+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 9.109671960e+01 1.22 8.237593343e+01 1.24 7.435607603e+01 1.26 6.698527368e+01 1.28 6.021532503e+01 1.30 5.400144493e+01 1.32 4.830202640e+01 1.34 4.307841952e+01 1.36 3.829472583e+01 1.38 3.391760716e+01 1.40 2.991610787e+01 1.42 2.626148947e+01 1.44 2.292707688e+01 1.46 1.988811519e+01 1.48 1.712163641e+01 1.50 1.460633544e+01 1.52 1.232245448e+01 1.54 1.025167556e+01 1.56 8.377020221e+00 1.58 6.682756224e+00 1.60 5.154310525e+00 1.62 3.778188240e+00 1.64 2.541897145e+00 1.66 1.433877273e+00 1.68 4.434353012e-01 1.70 -4.393165599e-01 1.72 -1.223517551e+00 1.74 -1.917611450e+00 1.76 -2.529396064e+00 1.78 -3.066069350e+00 1.80 -3.534272375e+00 1.82 -3.940129344e+00 1.84 -4.289284903e+00 1.86 -4.586938878e+00 1.88 -4.837878641e+00 1.90 -5.046509240e+00 1.92 -5.216881455e+00 1.94 -5.352717924e+00 1.96 -5.457437464e+00 1.98 -5.534177706e+00 2.00 -5.585816153e+00 2.02 -5.614989776e+00 2.04 -5.624113249e+00 2.06 -5.615395897e+00 2.08 -5.590857439e+00 2.10 -5.552342606e+00 2.12 -5.501534676e+00 2.14 -5.439967988e+00 2.16 -5.369039474e+00 2.18 -5.290019278e+00 2.20 -5.204060525e+00 2.22 -5.112208360e+00 2.24 -5.015408376e+00 2.26 -4.914514544e+00 2.28 -4.810296733e+00 2.30 -4.703447820e+00 2.32 -4.594590364e+00 2.34 -4.484282776e+00 2.36 -4.373024555e+00 2.38 -4.261227281e+00 2.40 -4.149223320e+00 2.42 -4.037580616e+00 2.44 -3.926498944e+00 2.46 -3.816253944e+00 2.48 -3.707443229e+00 2.50 -3.601752862e+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 -2.622194301e+00 2.72 -2.535800371e+00 2.74 -2.451634760e+00 2.76 -2.369694529e+00 2.78 -2.289969849e+00 2.80 -2.212444819e+00 2.82 -2.137098217e+00 2.84 -2.063904176e+00 2.86 -1.992832800e+00 2.88 -1.923850719e+00 2.90 -1.856927875e+00 2.92 -1.792034170e+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 -9.161894245e-01 3.30 -8.809562437e-01 3.32 -8.468399218e-01 3.34 -8.137998127e-01 3.36 -7.817961678e-01 3.38 -7.507901509e-01 3.40 -7.207438501e-01 3.42 -6.916202875e-01 3.44 -6.633834264e-01 3.46 -6.359981779e-01 3.48 -6.094304070e-01 3.50 -5.836469387e-01 3.52 -5.586155649e-01 3.54 -5.343050537e-01 3.56 -5.106851603e-01 3.58 -4.877266419e-01 3.60 -4.654012767e-01 3.62 -4.436818878e-01 3.64 -4.225423742e-01 3.66 -4.019577486e-01 3.68 -3.819041841e-01 3.70 -3.623590712e-01 3.72 -3.433010856e-01 3.74 -3.247102684e-01 3.76 -3.065681202e-01 3.78 -2.888577093e-01 3.80 -2.715637950e-01 3.82 -2.546729652e-01 3.84 -2.381737885e-01 3.86 -2.220569774e-01 3.88 -2.063155599e-01 3.90 -1.909450544e-01 3.92 -1.759436380e-01 3.94 -1.613123011e-01 3.96 -1.470549709e-01 3.98 -1.331785901e-01 4.00 -1.196931296e-01 4.02 -1.066115127e-01 4.04 -9.394942817e-02 4.06 -8.172500922e-02 4.08 -6.990956423e-02 4.10 -5.449530442e-02 4.12 -1.717412601e-02 4.14 6.237884407e-02 4.16 1.251924712e-01 4.18 1.301502396e-01 4.20 1.346399107e-01 4.22 1.386505112e-01 4.24 1.421769103e-01 4.26 1.452204538e-01 4.28 1.477892651e-01 4.30 1.498981676e-01 4.32 1.515682200e-01 4.34 1.528258952e-01 4.36 1.537019699e-01 4.38 1.542302193e-01 4.40 1.544460312e-01 4.42 1.543850492e-01 4.44 1.540819487e-01 4.46 1.535694210e-01 4.48 1.528774141e-01 4.50 1.520326488e-01 4.52 1.510583982e-01 4.54 1.499744979e-01 4.56 1.487975407e-01 4.58 1.475412003e-01 4.60 1.462166296e-01 4.62 1.448328870e-01 4.64 1.433973492e-01 4.66 1.419160852e-01 4.68 1.403941745e-01 4.70 1.388359632e-01 4.72 1.366700961e-01 4.74 1.267370259e-01 4.76 9.310675046e-02 4.78 3.194072381e-02 4.80 -4.689853222e-23 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