# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Starikov-S-Gordeev-I-Lysogorskiy-Y-et-al--Si-Au-Al # implementation = 2020--Starikov-S--Si-Au-Al--LAMMPS--ipr2 # composition = AuSi2 # 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 3.329954425e+02 0.98 3.049662917e+02 1.00 2.796694281e+02 1.02 2.569207727e+02 1.04 2.364570206e+02 1.06 2.180237736e+02 1.08 2.014580003e+02 1.10 1.866561842e+02 1.12 1.731144097e+02 1.14 1.610401724e+02 1.16 1.500034207e+02 1.18 1.398758670e+02 1.20 1.306193575e+02 1.22 1.222170348e+02 1.24 1.146454156e+02 1.26 1.078896810e+02 1.28 1.018722492e+02 1.30 9.650157869e+01 1.32 9.168337220e+01 1.34 8.737466362e+01 1.36 8.353312260e+01 1.38 8.011862742e+01 1.40 7.708678158e+01 1.42 7.439627673e+01 1.44 7.199625184e+01 1.46 6.983733823e+01 1.48 6.787578698e+01 1.50 6.609009146e+01 1.52 6.448193019e+01 1.54 6.305133796e+01 1.56 6.177810134e+01 1.58 6.063859410e+01 1.60 5.962662671e+01 1.62 5.869091200e+01 1.64 5.781796461e+01 1.66 5.700400295e+01 1.68 5.624450393e+01 1.70 5.553600257e+01 1.72 5.488167298e+01 1.74 5.427900905e+01 1.76 5.372067508e+01 1.78 5.319852917e+01 1.80 5.270313764e+01 1.82 5.216887388e+01 1.84 5.172092686e+01 1.86 4.888416276e+01 1.88 4.443948609e+01 1.90 4.129832149e+01 1.92 3.895476025e+01 1.94 3.484874291e+01 1.96 2.874476232e+01 1.98 2.375444449e+01 2.00 1.958697114e+01 2.02 1.604392218e+01 2.04 1.300423004e+01 2.06 1.039975219e+01 2.08 8.178801796e+00 2.10 6.266309686e+00 2.12 4.636522469e+00 2.14 3.277516728e+00 2.16 2.185548941e+00 2.18 1.342442014e+00 2.20 7.084312466e-01 2.22 2.433398222e-01 2.24 -8.393774895e-02 2.26 -3.142316335e-01 2.28 -4.956539188e-01 2.30 -6.719968093e-01 2.32 -8.752203028e-01 2.34 -1.103906341e+00 2.36 -1.340036059e+00 2.38 -1.613886807e+00 2.40 -1.899297454e+00 2.42 -2.181660752e+00 2.44 -2.455301306e+00 2.46 -2.713898033e+00 2.48 -2.957589902e+00 2.50 -3.195500448e+00 2.52 -3.425824340e+00 2.54 -3.647651846e+00 2.56 -3.784972750e+00 2.58 -3.832381213e+00 2.60 -3.867772881e+00 2.62 -3.889537582e+00 2.64 -3.900072928e+00 2.66 -3.902185667e+00 2.68 -3.897397651e+00 2.70 -3.886471965e+00 2.72 -3.870016302e+00 2.74 -3.849834662e+00 2.76 -3.827787443e+00 2.78 -3.805434882e+00 2.80 -3.782324783e+00 2.82 -3.755983787e+00 2.84 -3.724044796e+00 2.86 -3.683792381e+00 2.88 -3.633012781e+00 2.90 -3.573509922e+00 2.92 -3.510207264e+00 2.94 -3.448987494e+00 2.96 -3.396306566e+00 2.98 -3.346228471e+00 3.00 -3.261247454e+00 3.02 -3.108243883e+00 3.04 -2.877262843e+00 3.06 -2.589371904e+00 3.08 -2.311470688e+00 3.10 -2.095790724e+00 3.12 -1.945865519e+00 3.14 -1.845226597e+00 3.16 -1.781257109e+00 3.18 -1.740870544e+00 3.20 -1.710621167e+00 3.22 -1.676530276e+00 3.24 -1.631115522e+00 3.26 -1.573770307e+00 3.28 -1.508686838e+00 3.30 -1.477797636e+00 3.32 -1.436191849e+00 3.34 -1.383241236e+00 3.36 -1.318192257e+00 3.38 -1.241134675e+00 3.40 -1.152489490e+00 3.42 -1.053446497e+00 3.44 -9.479238563e-01 3.46 -8.398384936e-01 3.48 -7.338474378e-01 3.50 -6.347925642e-01 3.52 -5.474223878e-01 3.54 -4.791452266e-01 3.56 -5.174873462e-01 3.58 -6.678055340e-01 3.60 -8.058722169e-01 3.62 -8.203421564e-01 3.64 -7.071724365e-01 3.66 -5.687029229e-01 3.68 -5.080010595e-01 3.70 -5.453514966e-01 3.72 -6.089963948e-01 3.74 -6.738374834e-01 3.76 -7.374189762e-01 3.78 -7.969668454e-01 3.80 -8.501872043e-01 3.82 -8.964137877e-01 3.84 -9.354533674e-01 3.86 -9.674928147e-01 3.88 -9.933519815e-01 3.90 -1.013878417e+00 3.92 -1.029686434e+00 3.94 -1.041609699e+00 3.96 -1.050160899e+00 3.98 -1.055778817e+00 4.00 -1.059084424e+00 4.02 -1.060613690e+00 4.04 -1.060759923e+00 4.06 -1.059959371e+00 4.08 -1.058651201e+00 4.10 -1.057185809e+00 4.12 -1.056034175e+00 4.14 -1.055848715e+00 4.16 -1.056511397e+00 4.18 -1.057849025e+00 4.20 -1.059427717e+00 4.22 -1.061485075e+00 4.24 -1.063616961e+00 4.26 -1.065777560e+00 4.28 -1.068057065e+00 4.30 -1.070186586e+00 4.32 -1.072632799e+00 4.34 -1.075146039e+00 4.36 -1.078137852e+00 4.38 -1.081296072e+00 4.40 -1.084187030e+00 4.42 -1.086851649e+00 4.44 -1.088880520e+00 4.46 -1.090046067e+00 4.48 -1.090145848e+00 4.50 -1.089080011e+00 4.52 -1.086603370e+00 4.54 -1.082444766e+00 4.56 -1.076332293e+00 4.58 -1.067989708e+00 4.60 -1.057078227e+00 4.62 -1.043189204e+00 4.64 -1.026370440e+00 4.66 -1.006653946e+00 4.68 -9.841301228e-01 4.70 -9.584519593e-01 4.72 -9.298620819e-01 4.74 -8.979862428e-01 4.76 -8.633845911e-01 4.78 -8.259394226e-01 4.80 -7.865379877e-01 4.82 -7.435394287e-01 4.84 -6.949184006e-01 4.86 -6.459516851e-01 4.88 -6.029069379e-01 4.90 -5.664725593e-01 4.92 -5.354225532e-01 4.94 -5.095465228e-01 4.96 -4.893286277e-01 4.98 -4.740303896e-01 5.00 -4.627028809e-01 5.02 -4.529206466e-01 5.04 -4.444997366e-01 5.06 -4.375026462e-01 5.08 -4.319200552e-01 5.10 -4.273649857e-01 5.12 -4.233442715e-01 5.14 -4.193364164e-01 5.16 -4.150548007e-01 5.18 -4.102196389e-01 5.20 -4.045440214e-01 5.22 -3.977151928e-01 5.24 -3.893778466e-01 5.26 -3.791700479e-01 5.28 -3.667809825e-01 5.30 -3.520058883e-01 5.32 -3.346678240e-01 5.34 -3.150713060e-01 5.36 -2.940153046e-01 5.38 -2.720787753e-01 5.40 -2.480947630e-01 5.42 -2.225625717e-01 5.44 -1.958876785e-01 5.46 -1.687899870e-01 5.48 -1.417633402e-01 5.50 -1.145999731e-01 5.52 -9.200273084e-02 5.54 -8.248217731e-02 5.56 -8.846361806e-02 5.58 -1.062475764e-01 5.60 -1.275622719e-01 5.62 -1.424641489e-01 5.64 -1.447554248e-01 5.66 -1.340116903e-01 5.68 -1.134656096e-01 5.70 -8.817991331e-02 5.72 -6.327283863e-02 5.74 -4.232431946e-02 5.76 -2.811485698e-02 5.78 -2.185815651e-02 5.80 -2.299830113e-02 5.82 -2.978878312e-02 5.84 -3.739372655e-02 5.86 -4.292157699e-02 5.88 -4.721984130e-02 5.90 -5.018859120e-02 5.92 -5.154085571e-02 5.94 -5.129788013e-02 5.96 -4.963004992e-02 5.98 -4.672107770e-02 6.00 -4.277869395e-02