# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Choudhary-K-Liang-T-Chernatynskiy-A-et-al--Al-O # implementation = 2015--Choudhary-K--Al-O--LAMMPS--ipr1 # composition = Al2O # 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 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 nan 1.06 nan 1.08 nan 1.10 nan 1.12 nan 1.14 nan 1.16 nan 1.18 nan 1.20 nan 1.22 nan 1.24 nan 1.26 nan 1.28 nan 1.30 nan 1.32 nan 1.34 nan 1.36 nan 1.38 nan 1.40 nan 1.42 nan 1.44 nan 1.46 nan 1.48 nan 1.50 nan 1.52 nan 1.54 nan 1.56 nan 1.58 nan 1.60 nan 1.62 nan 1.64 nan 1.66 7.910242070e+00 1.68 7.066979853e+00 1.70 6.294389487e+00 1.72 5.543313646e+00 1.74 4.786368629e+00 1.76 4.056967257e+00 1.78 3.387868115e+00 1.80 2.802216071e+00 1.82 2.309421811e+00 1.84 1.906541646e+00 1.86 1.578392647e+00 1.88 1.287670478e+00 1.90 1.026809366e+00 1.92 7.935789514e-01 1.94 5.859061809e-01 1.96 4.018641923e-01 1.98 2.396620028e-01 2.00 9.763493709e-02 2.02 -2.576425931e-02 2.04 -1.319736701e-01 2.06 -2.223298693e-01 2.08 -2.980750356e-01 2.10 -3.794171659e-01 2.12 -4.854149975e-01 2.14 -5.960146113e-01 2.16 -6.897796347e-01 2.18 -7.510512848e-01 2.20 -7.744416203e-01 2.22 -7.652394226e-01 2.24 -7.357069098e-01 2.26 -6.990154540e-01 2.28 -6.617438925e-01 2.30 -6.208862285e-01 2.32 -5.765285806e-01 2.34 -5.290184740e-01 2.36 -4.786785322e-01 2.38 -4.258081845e-01 2.40 -3.706852540e-01 2.42 -3.458626141e-01 2.44 -3.822505338e-01 2.46 -4.730739499e-01 2.48 -6.063949165e-01 2.50 -7.667667678e-01 2.52 -9.372463391e-01 2.54 -1.101472608e+00 2.56 -1.245537682e+00 2.58 -1.359444497e+00 2.60 -1.438043166e+00 2.62 -1.481415318e+00 2.64 -1.494646994e+00 2.66 -1.486715022e+00 2.68 -1.467949876e+00 2.70 -1.445908030e+00 2.72 -1.423026456e+00 2.74 -1.399956664e+00 2.76 -1.376745751e+00 2.78 -1.353437499e+00 2.80 -1.330072559e+00 2.82 -1.306688627e+00 2.84 -1.283320611e+00 2.86 -1.260000790e+00 2.88 -1.236758962e+00 2.90 -1.213622591e+00 2.92 -1.190616934e+00 2.94 -1.167765178e+00 2.96 -1.136905317e+00 2.98 -1.080671071e+00 3.00 -1.000631044e+00 3.02 -8.998578971e-01 3.04 -7.824046849e-01 3.06 -6.534308950e-01 3.08 -5.192005511e-01 3.10 -3.868866282e-01 3.12 -2.641481125e-01 3.14 -1.584944841e-01 3.16 -7.651105489e-02 3.18 -2.307360443e-02 3.20 -7.120564251e-04 3.22 0.000000000e+00 3.24 0.000000000e+00 3.26 0.000000000e+00 3.28 0.000000000e+00 3.30 0.000000000e+00 3.32 0.000000000e+00 3.34 0.000000000e+00 3.36 0.000000000e+00 3.38 0.000000000e+00 3.40 0.000000000e+00 3.42 0.000000000e+00 3.44 0.000000000e+00 3.46 0.000000000e+00 3.48 0.000000000e+00 3.50 0.000000000e+00 3.52 0.000000000e+00 3.54 0.000000000e+00 3.56 0.000000000e+00 3.58 0.000000000e+00 3.60 0.000000000e+00 3.62 0.000000000e+00 3.64 0.000000000e+00 3.66 0.000000000e+00 3.68 0.000000000e+00 3.70 0.000000000e+00 3.72 0.000000000e+00 3.74 0.000000000e+00 3.76 0.000000000e+00 3.78 0.000000000e+00 3.80 0.000000000e+00 3.82 0.000000000e+00 3.84 0.000000000e+00 3.86 0.000000000e+00 3.88 0.000000000e+00 3.90 0.000000000e+00 3.92 0.000000000e+00 3.94 0.000000000e+00 3.96 0.000000000e+00 3.98 0.000000000e+00 4.00 0.000000000e+00 4.02 0.000000000e+00 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 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