# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2008--Kim-Y-M-Lee-B-J--Ti-C # implementation = 2008--Kim-Y-M--Ti-C--LAMMPS--ipr1 # composition = CTi2 # 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 1.106981178e+02 0.88 1.053177681e+02 0.90 1.001170133e+02 0.92 9.509683733e+01 0.94 9.025720461e+01 0.96 8.559717182e+01 0.98 8.111499262e+01 1.00 7.680821661e+01 1.02 7.267378280e+01 1.04 6.870810796e+01 1.06 6.490716995e+01 1.08 6.126658629e+01 1.10 5.778168796e+01 1.12 5.444758817e+01 1.14 5.125924635e+01 1.16 4.821152680e+01 1.18 4.529925216e+01 1.20 4.251725139e+01 1.22 3.986040217e+01 1.24 3.732366765e+01 1.26 3.490212767e+01 1.28 3.259100434e+01 1.30 3.038568228e+01 1.32 2.828172379e+01 1.34 2.627487911e+01 1.36 2.436109241e+01 1.38 2.253650372e+01 1.40 2.079744748e+01 1.42 1.914044809e+01 1.44 1.756221306e+01 1.46 1.605962428e+01 1.48 1.462972792e+01 1.50 1.326972326e+01 1.52 1.197695118e+01 1.54 1.074888235e+01 1.56 9.583105685e+00 1.58 8.477317167e+00 1.60 7.429309307e+00 1.62 6.436961395e+00 1.64 5.498230618e+00 1.66 4.611144125e+00 1.68 3.773792043e+00 1.70 2.984321452e+00 1.72 2.240931265e+00 1.74 1.541867983e+00 1.76 8.854222285e-01 1.78 2.699260065e-01 1.80 -3.062494122e-01 1.82 -8.446950496e-01 1.84 -1.346965318e+00 1.86 -1.814578729e+00 1.88 -2.249018291e+00 1.90 -2.651731658e+00 1.92 -3.024131101e+00 1.94 -3.367593348e+00 1.96 -3.683459339e+00 1.98 -3.973033940e+00 2.00 -4.237585655e+00 2.02 -4.478346346e+00 2.04 -4.696511001e+00 2.06 -4.893237558e+00 2.08 -5.069646791e+00 2.10 -5.226822285e+00 2.12 -5.365810485e+00 2.14 -5.487620834e+00 2.16 -5.593225990e+00 2.18 -5.683562138e+00 2.20 -5.759529369e+00 2.22 -5.821992142e+00 2.24 -5.871779814e+00 2.26 -5.909687236e+00 2.28 -5.936475402e+00 2.30 -5.952872159e+00 2.32 -5.959572956e+00 2.34 -5.957241631e+00 2.36 -5.946511237e+00 2.38 -5.927984893e+00 2.40 -5.902236655e+00 2.42 -5.869812401e+00 2.44 -5.831230738e+00 2.46 -5.786983904e+00 2.48 -5.737538679e+00 2.50 -5.683337295e+00 2.52 -5.624798338e+00 2.54 -5.562317648e+00 2.56 -5.496269206e+00 2.58 -5.427006007e+00 2.60 -5.354860918e+00 2.62 -5.280147526e+00 2.64 -5.203160961e+00 2.66 -5.124178700e+00 2.68 -5.043461356e+00 2.70 -4.961253442e+00 2.72 -4.877784111e+00 2.74 -4.793267878e+00 2.76 -4.707905318e+00 2.78 -4.621883738e+00 2.80 -4.535377830e+00 2.82 -4.448550300e+00 2.84 -4.361552469e+00 2.86 -4.274524861e+00 2.88 -4.187597760e+00 2.90 -4.100891746e+00 2.92 -4.014518215e+00 2.94 -3.928579871e+00 2.96 -3.843171202e+00 2.98 -3.758378930e+00 3.00 -3.674282449e+00 3.02 -3.590954239e+00 3.04 -3.508460256e+00 3.06 -3.426860320e+00 3.08 -3.346208465e+00 3.10 -3.266553289e+00 3.12 -3.187938280e+00 3.14 -3.110402125e+00 3.16 -3.033979006e+00 3.18 -2.958698887e+00 3.20 -2.884587774e+00 3.22 -2.811667976e+00 3.24 -2.739958339e+00 3.26 -2.669474481e+00 3.28 -2.600229009e+00 3.30 -2.532231718e+00 3.32 -2.465489793e+00 3.34 -2.400007991e+00 3.36 -2.335788812e+00 3.38 -2.272832672e+00 3.40 -2.211138050e+00 3.42 -2.150701642e+00 3.44 -2.091518497e+00 3.46 -2.033582152e+00 3.48 -1.976884750e+00 3.50 -1.921417162e+00 3.52 -1.867169098e+00 3.54 -1.814129204e+00 3.56 -1.762285170e+00 3.58 -1.711623813e+00 3.60 -1.662131169e+00 3.62 -1.613792571e+00 3.64 -1.566592730e+00 3.66 -1.520515802e+00 3.68 -1.475545461e+00 3.70 -1.431664955e+00 3.72 -1.388857175e+00 3.74 -1.347104702e+00 3.76 -1.306389866e+00 3.78 -1.266694790e+00 3.80 -1.228001439e+00 3.82 -1.190291665e+00 3.84 -1.153547240e+00 3.86 -1.117749904e+00 3.88 -1.082881390e+00 3.90 -1.048922542e+00 3.92 -1.012293555e+00 3.94 -9.404667303e-01 3.96 -7.542291450e-01 3.98 -4.001656363e-01 4.00 -3.521362753e-01 4.02 -3.356051454e-01 4.04 -3.195745812e-01 4.06 -3.040314019e-01 4.08 -2.889627434e-01 4.10 -2.743560655e-01 4.12 -2.601991591e-01 4.14 -2.464801514e-01 4.16 -2.331875121e-01 4.18 -2.203100578e-01 4.20 -2.078369569e-01 4.22 -1.957577327e-01 4.24 -1.840622669e-01 4.26 -1.727408015e-01 4.28 -1.617839408e-01 4.30 -1.511826514e-01 4.32 -1.409282623e-01 4.34 -1.310124631e-01 4.36 -1.214273014e-01 4.38 -1.121651790e-01 4.40 -1.032188459e-01 4.42 -9.458139372e-02 4.44 -8.624624655e-02 4.46 -7.820715043e-02 4.48 -7.045816071e-02 4.50 -6.299362730e-02 4.52 -5.693514382e-02 4.54 -6.619185524e-02 4.56 -1.148752882e-01 4.58 -1.545834478e-01 4.60 -6.179583679e-22 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