# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2008--Kim-Y-M-Lee-B-J--Ti-N # implementation = 2008--Kim-Y-M--Ti-N--LAMMPS--ipr1 # composition = N2Ti # 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 2.502604256e+02 0.88 2.318438649e+02 0.90 2.149177635e+02 0.92 1.993321835e+02 0.94 1.849554702e+02 0.96 1.716718251e+02 0.98 1.593791991e+02 1.00 1.479874709e+02 1.02 1.374168690e+02 1.04 1.275966104e+02 1.06 1.184637235e+02 1.08 1.099620334e+02 1.10 1.020412859e+02 1.12 9.465639190e+01 1.14 8.776677609e+01 1.16 8.133581435e+01 1.18 7.533034891e+01 1.20 6.972026949e+01 1.22 6.447815157e+01 1.24 5.957894377e+01 1.26 5.499969739e+01 1.28 5.071933222e+01 1.30 4.671843357e+01 1.32 4.297907595e+01 1.34 3.948466995e+01 1.36 3.621982874e+01 1.38 3.317025168e+01 1.40 3.032262247e+01 1.42 2.766451992e+01 1.44 2.518433954e+01 1.46 2.287122438e+01 1.48 2.071500395e+01 1.50 1.870613999e+01 1.52 1.683567831e+01 1.54 1.509520564e+01 1.56 1.347681107e+01 1.58 1.197305127e+01 1.60 1.057691910e+01 1.62 9.281815157e+00 1.64 8.081521814e+00 1.66 6.970179566e+00 1.68 5.942265270e+00 1.70 4.992572134e+00 1.72 4.116191240e+00 1.74 3.308494395e+00 1.76 2.565118213e+00 1.78 1.881949252e+00 1.80 1.255110145e+00 1.82 6.809465895e-01 1.84 1.560151431e-01 1.86 -3.229282591e-01 1.88 -7.589391237e-01 1.90 -1.154894600e+00 1.92 -1.513503126e+00 1.94 -1.837313541e+00 1.96 -2.128723718e+00 1.98 -2.389988731e+00 2.00 -2.623228608e+00 2.02 -2.830435674e+00 2.04 -3.013481516e+00 2.06 -3.174123594e+00 2.08 -3.314011519e+00 2.10 -3.434693000e+00 2.12 -3.537619500e+00 2.14 -3.624151598e+00 2.16 -3.695564077e+00 2.18 -3.753050754e+00 2.20 -3.797729062e+00 2.22 -3.830644398e+00 2.24 -3.852774240e+00 2.26 -3.865032057e+00 2.28 -3.868271015e+00 2.30 -3.863287482e+00 2.32 -3.850824354e+00 2.34 -3.831574206e+00 2.36 -3.806182271e+00 2.38 -3.775249259e+00 2.40 -3.739334028e+00 2.42 -3.698956109e+00 2.44 -3.654598092e+00 2.46 -3.606707878e+00 2.48 -3.555700818e+00 2.50 -3.501961718e+00 2.52 -3.445846745e+00 2.54 -3.387685221e+00 2.56 -3.327781313e+00 2.58 -3.266415631e+00 2.60 -3.203846736e+00 2.62 -3.140312557e+00 2.64 -3.076031729e+00 2.66 -3.011204854e+00 2.68 -2.946015685e+00 2.70 -2.880632246e+00 2.72 -2.815207881e+00 2.74 -2.749882244e+00 2.76 -2.684781831e+00 2.78 -2.619640594e+00 2.80 -2.552070206e+00 2.82 -2.484325883e+00 2.84 -2.421324355e+00 2.86 -2.359017024e+00 2.88 -2.297470675e+00 2.90 -2.236744461e+00 2.92 -2.176890470e+00 2.94 -2.117954242e+00 2.96 -2.059975265e+00 2.98 -2.002987432e+00 3.00 -1.947019475e+00 3.02 -1.892095364e+00 3.04 -1.838234688e+00 3.06 -1.785453006e+00 3.08 -1.733762177e+00 3.10 -1.683170666e+00 3.12 -1.633683836e+00 3.14 -1.585304208e+00 3.16 -1.538031722e+00 3.18 -1.491863959e+00 3.20 -1.446796367e+00 3.22 -1.402822458e+00 3.24 -1.359933999e+00 3.26 -1.318121185e+00 3.28 -1.277372803e+00 3.30 -1.237676382e+00 3.32 -1.199018334e+00 3.34 -1.161384083e+00 3.36 -1.124758184e+00 3.38 -1.089124440e+00 3.40 -1.054465996e+00 3.42 -1.020765442e+00 3.44 -9.880048962e-01 3.46 -9.561660889e-01 3.48 -9.252304340e-01 3.50 -8.951790993e-01 3.52 -8.659930691e-01 3.54 -8.376532015e-01 3.56 -8.101402819e-01 3.58 -7.834350702e-01 3.60 -7.575183459e-01 3.62 -7.323709476e-01 3.64 -7.079738098e-01 3.66 -6.843079960e-01 3.68 -6.613547281e-01 3.70 -6.390954144e-01 3.72 -6.175116732e-01 3.74 -5.965853548e-01 3.76 -5.762985611e-01 3.78 -5.566336633e-01 3.80 -5.375733168e-01 3.82 -5.191004753e-01 3.84 -5.011984027e-01 3.86 -4.838506833e-01 3.88 -4.670412313e-01 3.90 -4.507543884e-01 3.92 -4.353105459e-01 3.94 -4.235101570e-01 3.96 -4.197632437e-01 3.98 -4.192625354e-01 4.00 -4.046224289e-01 4.02 -3.897304189e-01 4.04 -3.753328575e-01 4.06 -3.614132459e-01 4.08 -3.479556303e-01 4.10 -3.349445937e-01 4.12 -3.223652469e-01 4.14 -3.102032197e-01 4.16 -2.984446526e-01 4.18 -2.870761880e-01 4.20 -2.760849611e-01 4.22 -2.654585914e-01 4.24 -2.551851737e-01 4.26 -2.452532691e-01 4.28 -2.356518958e-01 4.30 -2.263705196e-01 4.32 -2.173990445e-01 4.34 -2.087278026e-01 4.36 -2.003475436e-01 4.38 -1.922494244e-01 4.40 -1.844249972e-01 4.42 -1.768661979e-01 4.44 -1.695653335e-01 4.46 -1.625150682e-01 4.48 -1.557084096e-01 4.50 -1.491386934e-01 4.52 -1.430551722e-01 4.54 -1.405576483e-01 4.56 -1.442704924e-01 4.58 -1.210642008e-01 4.60 -2.075494249e-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