# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Zhou-X-W-Ward-D-K-Martin-J-E-et-al--Zn-Cd-Hg-S-Se-Te # implementation = SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 # composition = HgSe2 # 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 1.850844491e+04 0.88 1.611384445e+04 0.90 1.405817986e+04 0.92 1.229014377e+04 0.94 1.076643995e+04 0.96 9.451309296e+03 0.98 8.317411752e+03 1.00 7.342932006e+03 1.02 6.506756855e+03 1.04 5.786609978e+03 1.06 5.161053280e+03 1.08 4.612664190e+03 1.10 4.129464859e+03 1.12 3.702830975e+03 1.14 3.325272432e+03 1.16 2.989846144e+03 1.18 2.690329205e+03 1.20 2.421461565e+03 1.22 2.179034818e+03 1.24 1.960211094e+03 1.26 1.763368483e+03 1.28 1.587274721e+03 1.30 1.430597794e+03 1.32 1.291835226e+03 1.34 1.169340523e+03 1.36 1.061349405e+03 1.38 9.659994718e+02 1.40 8.813868801e+02 1.42 8.057016984e+02 1.44 7.374008796e+02 1.46 6.753188269e+02 1.48 6.186323962e+02 1.50 5.667083442e+02 1.52 5.189809446e+02 1.54 4.749481905e+02 1.56 4.342153346e+02 1.58 3.965158477e+02 1.60 3.616848392e+02 1.62 3.296019254e+02 1.64 3.001510636e+02 1.66 2.732104588e+02 1.68 2.486518832e+02 1.70 2.263413196e+02 1.72 2.061413087e+02 1.74 1.879136769e+02 1.76 1.715199149e+02 1.78 1.568176479e+02 1.80 1.436547952e+02 1.82 1.318661972e+02 1.84 1.212761368e+02 1.86 1.117062654e+02 1.88 1.029877407e+02 1.90 9.497550506e+01 1.92 8.755942370e+01 1.94 8.066515433e+01 1.96 7.424310641e+01 1.98 6.825548426e+01 2.00 6.267145342e+01 2.02 5.746712104e+01 2.04 5.262480328e+01 2.06 4.813077069e+01 2.08 4.397255263e+01 2.10 4.013721424e+01 2.12 3.661085519e+01 2.14 3.337856321e+01 2.16 3.042441741e+01 2.18 2.773153109e+01 2.20 2.528215235e+01 2.22 2.305783197e+01 2.24 2.103966196e+01 2.26 1.920857646e+01 2.28 1.754568925e+01 2.30 1.603262419e+01 2.32 1.465178671e+01 2.34 1.338654565e+01 2.36 1.222135481e+01 2.38 1.114191571e+01 2.40 1.013548414e+01 2.42 9.191296575e+00 2.44 8.300945105e+00 2.46 7.458515510e+00 2.48 6.660374586e+00 2.50 5.904599794e+00 2.52 5.190211212e+00 2.54 4.516507832e+00 2.56 3.882748608e+00 2.58 3.288132276e+00 2.60 2.731847061e+00 2.62 2.213083603e+00 2.64 1.731030928e+00 2.66 1.284871073e+00 2.68 8.737738589e-01 2.70 4.968918620e-01 2.72 1.533555925e-01 2.74 -1.577310909e-01 2.76 -4.372953082e-01 2.78 -6.862991870e-01 2.80 -9.057435573e-01 2.82 -1.096671260e+00 2.84 -1.260170022e+00 2.86 -1.397374823e+00 2.88 -1.509469713e+00 2.90 -1.597688973e+00 2.92 -1.663317567e+00 2.94 -1.707690797e+00 2.96 -1.732193053e+00 2.98 -1.738255605e+00 3.00 -1.727353308e+00 3.02 -1.701000173e+00 3.04 -1.660743692e+00 3.06 -1.608157874e+00 3.08 -1.544834924e+00 3.10 -1.472375544e+00 3.12 -1.392377848e+00 3.14 -1.306424934e+00 3.16 -1.216071186e+00 3.18 -1.122827436e+00 3.20 -1.028145204e+00 3.22 -9.334002531e-01 3.24 -8.398758508e-01 3.26 -7.487461534e-01 3.28 -6.610602761e-01 3.30 -5.777276919e-01 3.32 -4.995057120e-01 3.34 -4.269898911e-01 3.36 -3.606082650e-01 3.38 -3.006203437e-01 3.40 -2.471217059e-01 3.42 -2.000548176e-01 3.44 -1.592262632e-01 3.46 -1.243298519e-01 3.48 -9.497402005e-02 3.50 -7.071066753e-02 3.52 -5.106135752e-02 3.54 -3.553632598e-02 3.56 -2.364294806e-02 3.58 -1.488396543e-02 3.60 -8.751352006e-03 3.62 -4.726107435e-03 3.64 -2.292827472e-03 3.66 -9.693236134e-04 3.68 -3.420398131e-04 3.70 -9.456604534e-05 3.72 -1.859817637e-05 3.74 -2.227139291e-06 3.76 -1.243149100e-07 3.78 -1.959582125e-09 3.80 -3.013844542e-12 3.82 -2.986934894e-17 3.84 -1.235181071e-28 3.86 -4.981504690e-80 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