# 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 = 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 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 4.326608053e+02 0.92 3.797692137e+02 0.94 3.325966691e+02 0.96 2.907349982e+02 0.98 2.537456320e+02 1.00 2.211826491e+02 1.02 1.926086186e+02 1.04 1.676050866e+02 1.06 1.457791212e+02 1.08 1.267670068e+02 1.10 1.102358770e+02 1.12 9.588390643e+01 1.14 8.343951806e+01 1.16 7.265993449e+01 1.18 6.332933478e+01 1.20 5.525679284e+01 1.22 4.827412537e+01 1.24 4.223374731e+01 1.26 3.700659039e+01 1.28 3.248012164e+01 1.30 2.855649775e+01 1.32 2.515086925e+01 1.34 2.218983396e+01 1.36 1.961003779e+01 1.38 1.735691581e+01 1.40 1.538356866e+01 1.42 1.364976406e+01 1.44 1.212105279e+01 1.46 1.076799063e+01 1.48 9.565454809e+00 1.50 8.492045868e+00 1.52 7.529566117e+00 1.54 6.662565442e+00 1.56 5.877947198e+00 1.58 5.164627040e+00 1.60 4.513237842e+00 1.62 3.915875425e+00 1.64 3.365879686e+00 1.66 2.857646418e+00 1.68 2.386466067e+00 1.70 1.948385601e+00 1.72 1.540090403e+00 1.74 1.158803541e+00 1.76 8.021998003e-01 1.78 4.683231301e-01 1.80 1.554827020e-01 1.82 -1.378088415e-01 1.84 -4.128646671e-01 1.86 -6.708480991e-01 1.88 -9.127935097e-01 1.90 -1.139624187e+00 1.92 -1.352167642e+00 1.94 -1.551168691e+00 1.96 -1.737300668e+00 1.98 -1.911179486e+00 2.00 -2.073386901e+00 2.02 -2.224479457e+00 2.04 -2.364989701e+00 2.06 -2.495427193e+00 2.08 -2.616279477e+00 2.10 -2.728013009e+00 2.12 -2.831074047e+00 2.14 -2.925889497e+00 2.16 -3.012867734e+00 2.18 -3.092399379e+00 2.20 -3.164858046e+00 2.22 -3.230601057e+00 2.24 -3.289970128e+00 2.26 -3.343292027e+00 2.28 -3.390879197e+00 2.30 -3.433030363e+00 2.32 -3.470031108e+00 2.34 -3.502154423e+00 2.36 -3.529661237e+00 2.38 -3.552800925e+00 2.40 -3.571811792e+00 2.42 -3.586921542e+00 2.44 -3.598347718e+00 2.46 -3.606290365e+00 2.48 -3.610381092e+00 2.50 -3.610109184e+00 2.52 -3.608788295e+00 2.54 -3.604734537e+00 2.56 -3.598112881e+00 2.58 -3.589080786e+00 2.60 -3.577788508e+00 2.62 -3.564379412e+00 2.64 -3.548990259e+00 2.66 -3.531751487e+00 2.68 -3.512787479e+00 2.70 -3.492216818e+00 2.72 -3.470152539e+00 2.74 -3.446702357e+00 2.76 -3.421968901e+00 2.78 -3.396049923e+00 2.80 -3.369038515e+00 2.82 -3.341023299e+00 2.84 -3.312088624e+00 2.86 -3.282314747e+00 2.88 -3.251778006e+00 2.90 -3.220550991e+00 2.92 -3.188702701e+00 2.94 -3.156298699e+00 2.96 -3.123401258e+00 2.98 -3.090069500e+00 3.00 -3.056359534e+00 3.02 -3.022364796e+00 3.04 -2.988634634e+00 3.06 -2.955398589e+00 3.08 -2.920671458e+00 3.10 -2.885779169e+00 3.12 -2.850788543e+00 3.14 -2.815737888e+00 3.16 -2.780663353e+00 3.18 -2.745599022e+00 3.20 -2.710576987e+00 3.22 -2.675627429e+00 3.24 -2.640778688e+00 3.26 -2.606057335e+00 3.28 -2.571488229e+00 3.30 -2.537094587e+00 3.32 -2.502898036e+00 3.34 -2.468918669e+00 3.36 -2.435175097e+00 3.38 -2.401684502e+00 3.40 -2.368462679e+00 3.42 -2.335524089e+00 3.44 -2.302881895e+00 3.46 -2.270548014e+00 3.48 -2.238533151e+00 3.50 -2.206846848e+00 3.52 -2.175497524e+00 3.54 -2.144492513e+00 3.56 -2.113838112e+00 3.58 -2.083539620e+00 3.60 -2.053601384e+00 3.62 -2.024026842e+00 3.64 -1.994818569e+00 3.66 -1.965978326e+00 3.68 -1.937507107e+00 3.70 -1.909405185e+00 3.72 -1.881672169e+00 3.74 -1.854307048e+00 3.76 -1.827308249e+00 3.78 -1.800673685e+00 3.80 -1.774400809e+00 3.82 -1.748486664e+00 3.84 -1.722927941e+00 3.86 -1.697721020e+00 3.88 -1.672862026e+00 3.90 -1.648346877e+00 3.92 -1.624171325e+00 3.94 -1.600331003e+00 3.96 -1.576821462e+00 3.98 -1.553638213e+00 4.00 -1.530776757e+00 4.02 -1.508232619e+00 4.04 -1.486001372e+00 4.06 -1.464078664e+00 4.08 -1.442460236e+00 4.10 -1.421141938e+00 4.12 -1.400119744e+00 4.14 -1.379389760e+00 4.16 -1.358948231e+00 4.18 -1.338791543e+00 4.20 -1.318916226e+00 4.22 -1.299318950e+00 4.24 -1.279996522e+00 4.26 -1.261018789e+00 4.28 -1.243850631e+00 4.30 -1.232301652e+00 4.32 -1.226588333e+00 4.34 -1.211749874e+00 4.36 -1.193556239e+00 4.38 -1.175622335e+00 4.40 -1.157946353e+00 4.42 -1.140526427e+00 4.44 -1.123360638e+00 4.46 -1.106447011e+00 4.48 -1.089783520e+00 4.50 -1.073368081e+00 4.52 -1.057198562e+00 4.54 -1.041272777e+00 4.56 -1.025588490e+00 4.58 -1.010143417e+00 4.60 -9.949352274e-01 4.62 -9.799615455e-01 4.64 -9.652199525e-01 4.66 -9.507079897e-01 4.68 -9.364231601e-01 4.70 -9.223629314e-01 4.72 -9.085247388e-01 4.74 -8.949059872e-01 4.76 -8.815040547e-01 4.78 -8.683162951e-01 4.80 -8.553400407e-01 4.82 -8.425726052e-01 4.84 -8.300112867e-01 4.86 -8.176533702e-01 4.88 -8.054961304e-01 4.90 -7.935368344e-01 4.92 -7.809233757e-01 4.94 -7.564183719e-01 4.96 -6.809639888e-01 4.98 -4.436510445e-01 5.00 -3.938929338e-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