# 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 = 2013--Zhou-X-W--Zn-Cd-Hg-S-Se-Te--LAMMPS--ipr1 # 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 2.458669046e+04 0.84 2.130675478e+04 0.86 1.850844449e+04 0.88 1.611384408e+04 0.90 1.405817956e+04 0.92 1.229014351e+04 0.94 1.076643973e+04 0.96 9.451309076e+03 0.98 8.317411564e+03 1.00 7.342931845e+03 1.02 6.506756714e+03 1.04 5.786609856e+03 1.06 5.161053174e+03 1.08 4.612664099e+03 1.10 4.129464781e+03 1.12 3.702830894e+03 1.14 3.325272359e+03 1.16 2.989846111e+03 1.18 2.690329173e+03 1.20 2.421461516e+03 1.22 2.179034775e+03 1.24 1.960211058e+03 1.26 1.763368451e+03 1.28 1.587274694e+03 1.30 1.430597770e+03 1.32 1.291835205e+03 1.34 1.169340505e+03 1.36 1.061349390e+03 1.38 9.659994540e+02 1.40 8.813868747e+02 1.42 8.057016841e+02 1.44 7.374008706e+02 1.46 6.753188155e+02 1.48 6.186323824e+02 1.50 5.667083405e+02 1.52 5.189809384e+02 1.54 4.749481850e+02 1.56 4.342153299e+02 1.58 3.965158436e+02 1.60 3.616848357e+02 1.62 3.296019224e+02 1.64 3.001510602e+02 1.66 2.732104559e+02 1.68 2.486518792e+02 1.70 2.263413161e+02 1.72 2.061413057e+02 1.74 1.879136755e+02 1.76 1.715199126e+02 1.78 1.568176472e+02 1.80 1.436547946e+02 1.82 1.318661968e+02 1.84 1.212761364e+02 1.86 1.117062651e+02 1.88 1.029877405e+02 1.90 9.497550488e+01 1.92 8.755942342e+01 1.94 8.066515410e+01 1.96 7.424310622e+01 1.98 6.825548411e+01 2.00 6.267145331e+01 2.02 5.746712096e+01 2.04 5.262480323e+01 2.06 4.813077020e+01 2.08 4.397255254e+01 2.10 4.013721386e+01 2.12 3.661085485e+01 2.14 3.337856348e+01 2.16 3.042441715e+01 2.18 2.773153112e+01 2.20 2.528215230e+01 2.22 2.305783280e+01 2.24 2.103966220e+01 2.26 1.920857644e+01 2.28 1.754568947e+01 2.30 1.603262447e+01 2.32 1.465178698e+01 2.34 1.338654575e+01 2.36 1.222135491e+01 2.38 1.114191579e+01 2.40 1.013548422e+01 2.42 9.191296649e+00 2.44 8.300945173e+00 2.46 7.458515515e+00 2.48 6.660374589e+00 2.50 5.904599796e+00 2.52 5.190211214e+00 2.54 4.516507835e+00 2.56 3.882748612e+00 2.58 3.288132281e+00 2.60 2.731847105e+00 2.62 2.213083645e+00 2.64 1.731030969e+00 2.66 1.284871114e+00 2.68 8.737738992e-01 2.70 4.968919017e-01 2.72 1.533556318e-01 2.74 -1.577312942e-01 2.76 -4.372955299e-01 2.78 -6.862994192e-01 2.80 -9.057437622e-01 2.82 -1.096671360e+00 2.84 -1.260170137e+00 2.86 -1.397374913e+00 2.88 -1.509469683e+00 2.90 -1.597688943e+00 2.92 -1.663317538e+00 2.94 -1.707690769e+00 2.96 -1.732193026e+00 2.98 -1.738255579e+00 3.00 -1.727353284e+00 3.02 -1.701000152e+00 3.04 -1.660743672e+00 3.06 -1.608157855e+00 3.08 -1.544834907e+00 3.10 -1.472375528e+00 3.12 -1.392377833e+00 3.14 -1.306424921e+00 3.16 -1.216071174e+00 3.18 -1.122827426e+00 3.20 -1.028145195e+00 3.22 -9.334002457e-01 3.24 -8.398758447e-01 3.26 -7.487461484e-01 3.28 -6.610602722e-01 3.30 -5.777276887e-01 3.32 -4.995057097e-01 3.34 -4.269898894e-01 3.36 -3.606082637e-01 3.38 -3.006203429e-01 3.40 -2.471217054e-01 3.42 -2.000548173e-01 3.44 -1.592262630e-01 3.46 -1.243298518e-01 3.48 -9.497402001e-02 3.50 -7.071066751e-02 3.52 -5.106135751e-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