# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Tavanti-F-Dianat-B-Catellani-A-Calzolari-A--Ge60Se40 # implementation = 2020--Tavanti-F--Ge60Se40--LAMMPS--ipr1 # composition = GeSe2 # 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 2023-04-28 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 nan 1.68 nan 1.70 nan 1.72 nan 1.74 nan 1.76 nan 1.78 nan 1.80 nan 1.82 nan 1.84 nan 1.86 nan 1.88 nan 1.90 nan 1.92 nan 1.94 nan 1.96 nan 1.98 nan 2.00 nan 2.02 nan 2.04 nan 2.06 nan 2.08 nan 2.10 nan 2.12 nan 2.14 nan 2.16 nan 2.18 nan 2.20 nan 2.22 nan 2.24 nan 2.26 nan 2.28 nan 2.30 1.877835114e+01 2.32 1.776767644e+01 2.34 1.682380007e+01 2.36 1.594154318e+01 2.38 1.511633279e+01 2.40 1.434372299e+01 2.42 1.361969431e+01 2.44 1.294071200e+01 2.46 1.230375476e+01 2.48 1.170577451e+01 2.50 1.114402846e+01 2.52 1.061611274e+01 2.54 1.011975069e+01 2.56 9.652538956e+00 2.58 9.212452106e+00 2.60 8.797445357e+00 2.62 8.405894153e+00 2.64 8.036271126e+00 2.66 7.687161044e+00 2.68 7.357217407e+00 2.70 7.045244670e+00 2.72 6.750222492e+00 2.74 6.470820260e+00 2.76 6.205899992e+00 2.78 5.954561983e+00 2.80 5.715938296e+00 2.82 5.489404444e+00 2.84 5.274231921e+00 2.86 5.069650879e+00 2.88 4.875034887e+00 2.90 4.689812709e+00 2.92 4.513491846e+00 2.94 4.345673083e+00 2.96 4.185888820e+00 2.98 4.033609222e+00 3.00 3.888395920e+00 3.02 3.749870986e+00 3.04 3.617614871e+00 3.06 3.491250008e+00 3.08 3.370579564e+00 3.10 3.255313575e+00 3.12 3.145109976e+00 3.14 3.039663826e+00 3.16 2.938737848e+00 3.18 2.842109109e+00 3.20 2.749518556e+00 3.22 2.660799656e+00 3.24 2.575836198e+00 3.26 2.494452995e+00 3.28 2.416444687e+00 3.30 2.341540727e+00 3.32 2.269590490e+00 3.34 2.200458998e+00 3.36 2.134018963e+00 3.38 2.070075023e+00 3.40 2.008443740e+00 3.42 1.949057867e+00 3.44 1.891820480e+00 3.46 1.836637991e+00 3.48 1.783414238e+00 3.50 1.732049659e+00 3.52 1.682465046e+00 3.54 1.634585915e+00 3.56 1.588341739e+00 3.58 1.543665702e+00 3.60 1.500494476e+00 3.62 1.458793601e+00 3.64 1.418608286e+00 3.66 1.379892771e+00 3.68 1.342593100e+00 3.70 1.306657946e+00 3.72 1.271978871e+00 3.74 1.238402471e+00 3.76 1.205885203e+00 3.78 1.174387842e+00 3.80 1.143873060e+00 3.82 1.114305319e+00 3.84 1.085650769e+00 3.86 1.057855058e+00 3.88 1.030849189e+00 3.90 1.004642172e+00 3.92 9.792486217e-01 3.94 9.546415080e-01 3.96 9.307949791e-01 3.98 9.076843319e-01 4.00 8.852859502e-01 4.02 8.635650749e-01 4.04 8.424881981e-01 4.06 8.220350426e-01 4.08 8.021862012e-01 4.10 7.829230914e-01 4.12 7.642279143e-01 4.14 7.460836137e-01 4.16 7.284738400e-01 4.18 7.113826146e-01 4.20 6.947638387e-01 4.22 6.785829093e-01 4.24 6.628349587e-01 4.26 6.475314846e-01 4.28 6.326615918e-01 4.30 6.182132537e-01 4.32 6.041749114e-01 4.34 5.905354518e-01 4.36 5.772841858e-01 4.38 5.644108294e-01 4.40 5.518802033e-01 4.42 5.396479472e-01 4.44 5.277055700e-01 4.46 5.160451406e-01 4.48 5.046590306e-01 4.50 4.935399001e-01 4.52 4.826806846e-01 4.54 4.720745821e-01 4.56 4.617150418e-01 4.58 4.515957522e-01 4.60 4.417106307e-01 4.62 4.320537172e-01 4.64 4.225896513e-01 4.66 4.132899533e-01 4.68 4.041501593e-01 4.70 3.951829701e-01 4.72 3.864208317e-01 4.74 3.778602422e-01 4.76 3.694965643e-01 4.78 3.613253151e-01 4.80 3.533421597e-01 4.82 3.455429051e-01 4.84 3.379234942e-01 4.86 3.304800006e-01 4.88 3.232086228e-01 4.90 3.161056475e-01 4.92 3.091541458e-01 4.94 3.023399268e-01 4.96 2.956599748e-01 4.98 2.891113702e-01 5.00 2.826912862e-01 5.02 2.763969850e-01 5.04 2.702258139e-01 5.06 2.641752023e-01 5.08 2.582426584e-01 5.10 2.524257662e-01 5.12 2.467221825e-01 5.14 2.411296338e-01 5.16 2.356459145e-01 5.18 2.302688832e-01 5.20 2.249964613e-01 5.22 2.198266300e-01 5.24 2.147574283e-01 5.26 2.097869510e-01 5.28 2.049133464e-01 5.30 2.001348144e-01 5.32 1.954496050e-01 5.34 1.908575998e-01 5.36 1.863776247e-01 5.38 1.820140598e-01 5.40 1.777649699e-01 5.42 1.736284671e-01 5.44 1.696027094e-01 5.46 1.656858991e-01 5.48 1.618762811e-01 5.50 1.581721419e-01 5.52 1.545718083e-01 5.54 1.510736459e-01 5.56 1.476760577e-01 5.58 1.443774835e-01 5.60 1.411763985e-01 5.62 1.380713118e-01 5.64 1.350607661e-01 5.66 1.321428821e-01 5.68 1.292931463e-01 5.70 1.264975489e-01 5.72 1.237551896e-01 5.74 1.210651900e-01 5.76 1.184266935e-01 5.78 1.158388640e-01 5.80 1.133008856e-01 5.82 1.108119618e-01 5.84 1.083713150e-01 5.86 1.059781859e-01 5.88 1.036318328e-01 5.90 1.013315311e-01 5.92 9.907657288e-02 5.94 9.686626635e-02 5.96 9.469993527e-02 5.98 9.257691856e-02 6.00 9.049656985e-02