# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Bonny-G-Grigorev-P-Terentyev-D--W-H-He-2 # implementation = 2014--Bonny-G--W-H-He-2--LAMMPS--ipr1 # composition = HHe2 # 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 1.961430051e+01 0.88 1.719893898e+01 0.90 1.511887460e+01 0.92 1.332558955e+01 0.94 1.178176792e+01 0.96 1.045159703e+01 0.98 9.299189289e+00 1.00 8.291449907e+00 1.02 7.405599912e+00 1.04 6.620457368e+00 1.06 5.915393920e+00 1.08 5.273358554e+00 1.10 4.678286137e+00 1.12 4.116076485e+00 1.14 3.583574060e+00 1.16 3.081454939e+00 1.18 2.610425452e+00 1.20 2.171328434e+00 1.22 1.764939675e+00 1.24 1.391958548e+00 1.26 1.053676457e+00 1.28 7.516841340e-01 1.30 4.873825623e-01 1.32 2.601434077e-01 1.34 6.757477124e-02 1.36 -9.308448312e-02 1.38 -2.246462119e-01 1.40 -3.299547772e-01 1.42 -4.118551969e-01 1.44 -4.731924886e-01 1.46 -5.168116699e-01 1.48 -5.455577586e-01 1.50 -5.622757723e-01 1.52 -5.698052617e-01 1.54 -5.709639094e-01 1.56 -5.685638352e-01 1.58 -5.648404847e-01 1.60 -5.601375594e-01 1.62 -5.544315269e-01 1.64 -5.476996118e-01 1.66 -5.399190388e-01 1.68 -5.310670326e-01 1.70 -5.211208177e-01 1.72 -5.100576187e-01 1.74 -4.978530343e-01 1.76 -4.844184893e-01 1.78 -4.695814858e-01 1.80 -4.531638603e-01 1.82 -4.349874798e-01 1.84 -4.149938746e-01 1.86 -3.935041284e-01 1.88 -3.708879059e-01 1.90 -3.475098105e-01 1.92 -3.237344455e-01 1.94 -2.999264143e-01 1.96 -2.764503201e-01 1.98 -2.536707664e-01 2.00 -2.319523573e-01 2.02 -2.115902246e-01 2.04 -1.926016278e-01 2.06 -1.749343541e-01 2.08 -1.585361916e-01 2.10 -1.433549282e-01 2.12 -1.293383519e-01 2.14 -1.164342508e-01 2.16 -1.045904127e-01 2.18 -9.375462569e-02 2.20 -8.387467778e-02 2.22 -7.489835694e-02 2.24 -6.677345117e-02 2.26 -5.944774844e-02 2.28 -5.286903676e-02 2.30 -4.698510411e-02 2.32 -4.174373849e-02 2.34 -3.709272787e-02 2.36 -3.297986027e-02 2.38 -2.935292366e-02 2.40 -2.615970604e-02 2.42 -2.334799540e-02 2.44 -2.086557972e-02 2.46 -1.866024701e-02 2.48 -1.667978525e-02 2.50 -1.487198238e-02 2.52 -1.319315987e-02 2.54 -1.163377223e-02 2.56 -1.019280751e-02 2.58 -8.869253700e-03 2.60 -7.662098077e-03 2.62 -6.569291339e-03 2.64 -5.585669498e-03 2.66 -4.705485982e-03 2.68 -3.922994216e-03 2.70 -3.232447626e-03 2.72 -2.628099641e-03 2.74 -2.104203685e-03 2.76 -1.655013185e-03 2.78 -1.274781568e-03 2.80 -9.577622597e-04 2.82 -6.982086873e-04 2.84 -4.903742770e-04 2.86 -3.285124551e-04 2.88 -2.068766481e-04 2.90 -1.197202825e-04 2.92 -6.129678462e-05 2.94 -2.585958101e-05 2.96 -7.662098081e-06 2.98 -9.577622620e-07 3.00 1.735730781e-13 3.02 0.000000000e+00 3.04 0.000000000e+00 3.06 0.000000000e+00 3.08 0.000000000e+00 3.10 0.000000000e+00 3.12 0.000000000e+00 3.14 0.000000000e+00 3.16 0.000000000e+00 3.18 0.000000000e+00 3.20 0.000000000e+00 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