# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2016--Kim-Y-K-Kim-H-K-Jung-W-S-Lee-B-J--Al-Ti # implementation = 2016--Kim-Y-K--Al-Ti--LAMMPS--ipr1 # composition = AlTi2 # 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 5.372134950e+02 0.90 5.059543250e+02 0.92 4.764087337e+02 0.94 4.484859570e+02 0.96 4.220999273e+02 0.98 3.971690353e+02 1.00 3.736159029e+02 1.02 3.513671679e+02 1.04 3.303532794e+02 1.06 3.105083037e+02 1.08 2.917697394e+02 1.10 2.740783424e+02 1.12 2.573779592e+02 1.14 2.416153689e+02 1.16 2.267401328e+02 1.18 2.127044524e+02 1.20 1.994630334e+02 1.22 1.869729572e+02 1.24 1.751935593e+02 1.26 1.640863127e+02 1.28 1.536147184e+02 1.30 1.437442007e+02 1.32 1.344420079e+02 1.34 1.256771183e+02 1.36 1.174201509e+02 1.38 1.096432803e+02 1.40 1.023201562e+02 1.42 9.542582716e+01 1.44 8.893666792e+01 1.46 8.283031049e+01 1.48 7.708557892e+01 1.50 7.168242716e+01 1.52 6.660188029e+01 1.54 6.182597868e+01 1.56 5.733772501e+01 1.58 5.312103395e+01 1.60 4.916068450e+01 1.62 4.544227472e+01 1.64 4.195217884e+01 1.66 3.867750651e+01 1.68 3.560606416e+01 1.70 3.272631838e+01 1.72 3.002736117e+01 1.74 2.749887694e+01 1.76 2.513111133e+01 1.78 2.291484148e+01 1.80 2.084134794e+01 1.82 1.890238806e+01 1.84 1.709017065e+01 1.86 1.539733205e+01 1.88 1.381691340e+01 1.90 1.234233910e+01 1.92 1.096739637e+01 1.94 9.686215935e+00 1.96 8.493253627e+00 1.98 7.383273021e+00 2.00 6.351328942e+00 2.02 5.392751850e+00 2.04 4.503133029e+00 2.06 3.678310494e+00 2.08 2.914355713e+00 2.10 2.207561603e+00 2.12 1.554429374e+00 2.14 9.516581563e-01 2.16 3.961340339e-01 2.18 -1.150800971e-01 2.20 -5.847541378e-01 2.22 -1.015499889e+00 2.24 -1.409779673e+00 2.26 -1.769914499e+00 2.28 -2.098091792e+00 2.30 -2.396372712e+00 2.32 -2.666699083e+00 2.34 -2.910899962e+00 2.36 -3.130697846e+00 2.38 -3.327714555e+00 2.40 -3.503476796e+00 2.42 -3.659421433e+00 2.44 -3.796900475e+00 2.46 -3.917185793e+00 2.48 -4.021473587e+00 2.50 -4.110888608e+00 2.52 -4.186488159e+00 2.54 -4.249265875e+00 2.56 -4.300155304e+00 2.58 -4.340033286e+00 2.60 -4.369723156e+00 2.62 -4.389997773e+00 2.64 -4.401582380e+00 2.66 -4.405157312e+00 2.68 -4.401360556e+00 2.70 -4.390790170e+00 2.72 -4.374006568e+00 2.74 -4.351534687e+00 2.76 -4.323866027e+00 2.78 -4.291460581e+00 2.80 -4.254748662e+00 2.82 -4.214132630e+00 2.84 -4.169988514e+00 2.86 -4.122667558e+00 2.88 -4.072497669e+00 2.90 -4.019784806e+00 2.92 -3.964814369e+00 2.94 -3.907852159e+00 2.96 -3.849145384e+00 2.98 -3.788924656e+00 3.00 -3.727404170e+00 3.02 -3.664782928e+00 3.04 -3.601245659e+00 3.06 -3.536963681e+00 3.08 -3.472095718e+00 3.10 -3.406788674e+00 3.12 -3.341178352e+00 3.14 -3.275390150e+00 3.16 -3.209539694e+00 3.18 -3.143733460e+00 3.20 -3.078069336e+00 3.22 -3.012637174e+00 3.24 -2.947519292e+00 3.26 -2.882790956e+00 3.28 -2.818520835e+00 3.30 -2.754771426e+00 3.32 -2.691599454e+00 3.34 -2.629056250e+00 3.36 -2.567188110e+00 3.38 -2.506036623e+00 3.40 -2.445638994e+00 3.42 -2.386028334e+00 3.44 -2.327233941e+00 3.46 -2.269281563e+00 3.48 -2.212193641e+00 3.50 -2.155989545e+00 3.52 -2.100685789e+00 3.54 -2.046296234e+00 3.56 -1.992832282e+00 3.58 -1.940303058e+00 3.60 -1.888715574e+00 3.62 -1.838074892e+00 3.64 -1.788384271e+00 3.66 -1.739645307e+00 3.68 -1.691858065e+00 3.70 -1.645021199e+00 3.72 -1.599132069e+00 3.74 -1.554186849e+00 3.76 -1.510180626e+00 3.78 -1.467107496e+00 3.80 -1.424960648e+00 3.82 -1.383732454e+00 3.84 -1.343414539e+00 3.86 -1.303997856e+00 3.88 -1.265472751e+00 3.90 -1.227829031e+00 3.92 -1.191056014e+00 3.94 -1.155142590e+00 3.96 -1.120077271e+00 3.98 -1.085848236e+00 4.00 -1.052443372e+00 4.02 -1.019850324e+00 4.04 -9.880565237e-01 4.06 -9.570492278e-01 4.08 -9.267045564e-01 4.10 -8.877033499e-01 4.12 -7.945822300e-01 4.14 -5.955435992e-01 4.16 -4.889028614e-01 4.18 -4.716767846e-01 4.20 -4.549372290e-01 4.22 -4.386730664e-01 4.24 -4.228732689e-01 4.26 -4.075269200e-01 4.28 -3.926232237e-01 4.30 -3.781515135e-01 4.32 -3.641012601e-01 4.34 -3.504620784e-01 4.36 -3.372237329e-01 4.38 -3.243761439e-01 4.40 -3.119093913e-01 4.42 -2.998137190e-01 4.44 -2.880795380e-01 4.46 -2.766974292e-01 4.48 -2.656581460e-01 4.50 -2.549526156e-01 4.52 -2.445719409e-01 4.54 -2.345074010e-01 4.56 -2.247504521e-01 4.58 -2.152927277e-01 4.60 -2.061260387e-01 4.62 -1.972423729e-01 4.64 -1.886338945e-01 4.66 -1.802929435e-01 4.68 -1.722120344e-01 4.70 -1.643838553e-01 4.72 -1.568232935e-01 4.74 -1.498276389e-01 4.76 -1.410584511e-01 4.78 -1.041692149e-01 4.80 -2.435800508e-22 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