# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Miraz-A-S-M-Dhariwal-N-Meng-W-J-et-al--Cu-N-Ti # implementation = 2020--Miraz-A-S-M--Cu-N-Ti--LAMMPS--ipr1 # composition = Cu2N # 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 nan 0.90 5.619690577e+02 0.92 5.096208469e+02 0.94 4.614922652e+02 0.96 4.175305596e+02 0.98 3.775800417e+02 1.00 3.414199490e+02 1.02 3.087920358e+02 1.04 2.794203427e+02 1.06 2.530250765e+02 1.08 2.293321357e+02 1.10 2.080793947e+02 1.12 1.890205953e+02 1.14 1.719275033e+02 1.16 1.565908211e+02 1.18 1.428202355e+02 1.20 1.304438762e+02 1.22 1.193073928e+02 1.24 1.092728014e+02 1.26 1.002172113e+02 1.28 9.203150764e+01 1.30 8.461904654e+01 1.32 7.789439734e+01 1.34 7.178215553e+01 1.36 6.621583993e+01 1.38 6.113084020e+01 1.40 5.949244480e+01 1.42 6.128771130e+01 1.44 6.289011465e+01 1.46 6.281061503e+01 1.48 6.074268808e+01 1.50 5.695847959e+01 1.52 5.195281476e+01 1.54 4.624721325e+01 1.56 4.029395394e+01 1.58 3.443973274e+01 1.60 2.892263031e+01 1.62 2.388561532e+01 1.64 1.939649020e+01 1.66 1.546852932e+01 1.68 1.207883976e+01 1.70 9.183267911e+00 1.72 6.727639997e+00 1.74 4.655678843e+00 1.76 2.914166298e+00 1.78 1.455952274e+00 1.80 2.412854222e-01 1.82 -7.631081236e-01 1.84 -1.586160699e+00 1.86 -2.253199406e+00 1.88 -2.786370747e+00 1.90 -3.205016373e+00 1.92 -3.526006540e+00 1.94 -3.764035621e+00 1.96 -3.931883349e+00 1.98 -4.040646475e+00 2.00 -4.099943531e+00 2.02 -4.118095710e+00 2.04 -4.102287015e+00 2.06 -4.058705455e+00 2.08 -3.992667688e+00 2.10 -3.908729099e+00 2.12 -3.810780645e+00 2.14 -3.702134250e+00 2.16 -3.585597981e+00 2.18 -3.463542060e+00 2.20 -3.337956964e+00 2.22 -3.210504391e+00 2.24 -3.082561924e+00 2.26 -2.955262229e+00 2.28 -2.829527318e+00 2.30 -2.706098497e+00 2.32 -2.585562549e+00 2.34 -2.468374528e+00 2.36 -2.354877628e+00 2.38 -2.245320451e+00 2.40 -2.139871992e+00 2.42 -2.038634625e+00 2.44 -1.941655333e+00 2.46 -1.848943786e+00 2.48 -1.761053348e+00 2.50 -1.678261342e+00 2.52 -1.598066312e+00 2.54 -1.521811333e+00 2.56 -1.449373163e+00 2.58 -1.380684869e+00 2.60 -1.316157709e+00 2.62 -1.254743688e+00 2.64 -1.196113936e+00 2.66 -1.140584176e+00 2.68 -1.088005482e+00 2.70 -1.038230911e+00 2.72 -9.911164861e-01 2.74 -9.465219690e-01 2.76 -9.043114519e-01 2.78 -8.643538061e-01 2.80 -8.265230001e-01 2.82 -7.906983112e-01 2.84 -7.567644502e-01 2.86 -7.246116111e-01 2.88 -6.941354592e-01 2.90 -6.652370730e-01 2.92 -6.378228424e-01 2.94 -6.118043381e-01 2.96 -5.870981562e-01 2.98 -5.636257427e-01 3.00 -5.413132067e-01 3.02 -5.200911230e-01 3.04 -4.998943289e-01 3.06 -4.806617201e-01 3.08 -4.623360439e-01 3.10 -4.448636957e-01 3.12 -4.281945193e-01 3.14 -4.122816099e-01 3.16 -3.970811247e-01 3.18 -3.825520990e-01 3.20 -3.686562693e-01 3.22 -3.553579038e-01 3.24 -3.426236413e-01 3.26 -3.304223364e-01 3.28 -3.187249139e-01 3.30 -3.075042299e-01 3.32 -2.967349416e-01 3.34 -2.863933836e-01 3.36 -2.764574519e-01 3.38 -2.669064950e-01 3.40 -2.577212119e-01 3.42 -2.488835561e-01 3.44 -2.403766464e-01 3.46 -2.321846833e-01 3.48 -2.242928709e-01 3.50 -2.166873446e-01 3.52 -2.093551036e-01 3.54 -2.022839477e-01 3.56 -1.954624196e-01 3.58 -1.888797503e-01 3.60 -1.825258090e-01 3.62 -1.763910572e-01 3.64 -1.704665049e-01 3.66 -1.647436711e-01 3.68 -1.592145473e-01 3.70 -1.538715631e-01 3.72 -1.487075550e-01 3.74 -1.437157373e-01 3.76 -1.388896755e-01 3.78 -1.342232614e-01 3.80 -1.297106908e-01 3.82 -1.253464420e-01 3.84 -1.211252568e-01 3.86 -1.170421228e-01 3.88 -1.130922567e-01 3.90 -1.092710894e-01 3.92 -1.055742521e-01 3.94 -1.019975635e-01 3.96 -9.853701807e-02 3.98 -9.518877493e-02 4.00 -9.194914818e-02 4.02 -8.881459750e-02 4.04 -8.578171971e-02 4.06 -8.284724094e-02 4.08 -8.000800939e-02 4.10 -7.726098870e-02 4.12 -7.460325176e-02 4.14 -7.203197505e-02 4.16 -6.954443335e-02 4.18 -6.713799493e-02 4.20 -6.481011698e-02 4.22 -6.255834148e-02 4.24 -6.038029130e-02 4.26 -5.811734842e-02 4.28 -5.260949725e-02 4.30 -3.423433527e-02 4.32 7.404329415e-03 4.34 2.332047254e-02 4.36 2.265542705e-02 4.38 2.200789111e-02 4.40 2.137754793e-02 4.42 2.076407221e-02 4.44 2.016713188e-02 4.46 1.958638973e-02 4.48 1.902150482e-02 4.50 1.847213379e-02 4.52 1.793793198e-02 4.54 1.741855450e-02 4.56 1.691365710e-02 4.58 1.642289699e-02 4.60 1.594593359e-02 4.62 1.548242914e-02 4.64 1.503204922e-02 4.66 1.459446333e-02 4.68 1.416934520e-02 4.70 1.375637323e-02 4.72 1.335523077e-02 4.74 1.296560640e-02 4.76 1.258719413e-02 4.78 1.221969360e-02 4.80 1.186281021e-02 4.82 1.151625525e-02 4.84 1.117974598e-02 4.86 1.085300571e-02 4.88 1.053576379e-02 4.90 1.022775570e-02 4.92 9.792004109e-03 4.94 7.578860501e-03 4.96 5.678629762e-04 4.98 -7.894009439e-03 5.00 -2.468893097e-23 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