# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Ti-Fe # implementation = 2025--Sharifi-H--Cu-Ti-Fe--LAMMPS--ipr1 # composition = Cu2Ti # 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 2025-07-01 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 nan 0.90 3.712219026e+02 0.92 3.546149176e+02 0.94 3.389570513e+02 0.96 3.236051181e+02 0.98 3.085648163e+02 1.00 2.938337878e+02 1.02 2.794090955e+02 1.04 2.652911141e+02 1.06 2.514850013e+02 1.08 2.380006920e+02 1.10 2.248521251e+02 1.12 2.120561037e+02 1.14 1.996310313e+02 1.16 1.875956822e+02 1.18 1.759681180e+02 1.20 1.647647985e+02 1.22 1.539999039e+02 1.24 1.436848549e+02 1.26 1.338280181e+02 1.28 1.244345595e+02 1.30 1.155063164e+02 1.32 1.070418196e+02 1.34 9.903655893e+01 1.36 9.148328557e+01 1.38 8.437233793e+01 1.40 7.769197579e+01 1.42 7.142871491e+01 1.44 6.556765403e+01 1.46 6.009278415e+01 1.48 5.498727812e+01 1.50 5.023375603e+01 1.52 4.581452369e+01 1.54 4.171178490e+01 1.56 3.790782608e+01 1.58 3.438517343e+01 1.60 3.112671440e+01 1.62 2.811581554e+01 1.64 2.533642100e+01 1.66 2.277311970e+01 1.68 2.041119469e+01 1.70 1.823665704e+01 1.72 1.623626615e+01 1.74 1.439753836e+01 1.76 1.270874560e+01 1.78 1.115890559e+01 1.80 9.737761637e+00 1.82 8.435711170e+00 1.84 7.243754483e+00 1.86 6.153476014e+00 1.88 5.157009238e+00 1.90 4.247022694e+00 1.92 3.416702738e+00 1.94 2.659733025e+00 1.96 1.970271886e+00 1.98 1.342927483e+00 2.00 7.727284491e-01 2.02 2.550894046e-01 2.04 -2.142193203e-01 2.06 -6.390989714e-01 2.08 -1.023147548e+00 2.10 -1.369683092e+00 2.12 -1.681765122e+00 2.14 -1.962214466e+00 2.16 -2.213631572e+00 2.18 -2.438413383e+00 2.20 -2.638768961e+00 2.22 -2.816733926e+00 2.24 -2.974189475e+00 2.26 -3.112881306e+00 2.28 -3.234416646e+00 2.30 -3.340272909e+00 2.32 -3.431807948e+00 2.34 -3.510269490e+00 2.36 -3.576803849e+00 2.38 -3.632463962e+00 2.40 -3.678216776e+00 2.42 -3.714950091e+00 2.44 -3.743478846e+00 2.46 -3.764572492e+00 2.48 -3.780420542e+00 2.50 -3.793213272e+00 2.52 -3.795556155e+00 2.54 -3.792874694e+00 2.56 -3.785651968e+00 2.58 -3.774330267e+00 2.60 -3.759314867e+00 2.62 -3.740977021e+00 2.64 -3.719656712e+00 2.66 -3.695665198e+00 2.68 -3.669287341e+00 2.70 -3.640783771e+00 2.72 -3.610392864e+00 2.74 -3.578332573e+00 2.76 -3.544802107e+00 2.78 -3.509983481e+00 2.80 -3.474042943e+00 2.82 -3.437132284e+00 2.84 -3.399390044e+00 2.86 -3.360942623e+00 2.88 -3.321905300e+00 2.90 -3.282383173e+00 2.92 -3.242472019e+00 2.94 -3.202259086e+00 2.96 -3.161823825e+00 2.98 -3.121238548e+00 3.00 -3.080569052e+00 3.02 -3.040328646e+00 3.04 -3.006113927e+00 3.06 -2.979727482e+00 3.08 -2.938980700e+00 3.10 -2.898128084e+00 3.12 -2.857493057e+00 3.14 -2.817108630e+00 3.16 -2.777004694e+00 3.18 -2.737208294e+00 3.20 -2.697743878e+00 3.22 -2.658633527e+00 3.24 -2.619897156e+00 3.26 -2.581552707e+00 3.28 -2.543616314e+00 3.30 -2.506102457e+00 3.32 -2.469024104e+00 3.34 -2.432392829e+00 3.36 -2.396218927e+00 3.38 -2.360511513e+00 3.40 -2.325278605e+00 3.42 -2.290527206e+00 3.44 -2.256263367e+00 3.46 -2.222492245e+00 3.48 -2.189218151e+00 3.50 -2.156444591e+00 3.52 -2.124174299e+00 3.54 -2.092409256e+00 3.56 -2.061150714e+00 3.58 -2.030399204e+00 3.60 -2.000154537e+00 3.62 -1.970415806e+00 3.64 -1.941181378e+00 3.66 -1.912448879e+00 3.68 -1.884215175e+00 3.70 -1.856476356e+00 3.72 -1.829227704e+00 3.74 -1.802463667e+00 3.76 -1.776177828e+00 3.78 -1.750362873e+00 3.80 -1.725010559e+00 3.82 -1.700111684e+00 3.84 -1.675656058e+00 3.86 -1.651632482e+00 3.88 -1.628028731e+00 3.90 -1.604831546e+00 3.92 -1.582026640e+00 3.94 -1.559598713e+00 3.96 -1.537531487e+00 3.98 -1.515807760e+00 4.00 -1.494409480e+00 4.02 -1.473317843e+00 4.04 -1.452513418e+00 4.06 -1.431976296e+00 4.08 -1.411686275e+00 4.10 -1.391623058e+00 4.12 -1.371766495e+00 4.14 -1.352096832e+00 4.16 -1.332594984e+00 4.18 -1.313242828e+00 4.20 -1.294023486e+00 4.22 -1.274921616e+00 4.24 -1.255923676e+00 4.26 -1.237020527e+00 4.28 -1.218147951e+00 4.30 -1.198046674e+00 4.32 -1.172225726e+00 4.34 -1.149773534e+00 4.36 -1.130476280e+00 4.38 -1.111341019e+00 4.40 -1.092377324e+00 4.42 -1.073594379e+00 4.44 -1.055000811e+00 4.46 -1.036604562e+00 4.48 -1.018412784e+00 4.50 -1.000431782e+00 4.52 -9.826669818e-01 4.54 -9.651229282e-01 4.56 -9.478033138e-01 4.58 -9.307110242e-01 4.60 -9.138482002e-01 4.62 -8.972163108e-01 4.64 -8.808162308e-01 4.66 -8.646483204e-01 4.68 -8.487125015e-01 4.70 -8.330083288e-01 4.72 -8.175350541e-01 4.74 -8.022916819e-01 4.76 -7.872770171e-01 4.78 -7.724897032e-01 4.80 -7.579282540e-01 4.82 -7.435910781e-01 4.84 -7.294764977e-01 4.86 -7.155827628e-01 4.88 -7.019080621e-01 4.90 -6.884505313e-01 4.92 -6.736400766e-01 4.94 -6.376073394e-01 4.96 -5.290553476e-01 4.98 -2.852305729e-01 5.00 -1.397354924e-22 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