# 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 = HgSSe2 # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 2.492381119e+04 2.492381124e+04 0.90 2.175644971e+04 2.175644976e+04 0.92 1.902967721e+04 1.902967725e+04 0.94 1.668073259e+04 1.668073263e+04 0.96 1.465782426e+04 1.465782429e+04 0.98 1.291653308e+04 1.291653310e+04 1.00 1.141871991e+04 1.141871993e+04 1.02 1.012844197e+04 1.012844199e+04 1.04 9.010551775e+03 9.010551795e+03 1.06 8.032631724e+03 8.032631743e+03 1.08 7.168856030e+03 7.168856047e+03 1.10 6.403037387e+03 6.403037403e+03 1.12 5.724959986e+03 5.724959997e+03 1.14 5.125464565e+03 5.125464579e+03 1.16 4.595162675e+03 4.595162687e+03 1.18 4.124761561e+03 4.124761571e+03 1.20 3.705739031e+03 3.705739039e+03 1.22 3.331047393e+03 3.331047400e+03 1.24 2.995854072e+03 2.995854079e+03 1.26 2.697230011e+03 2.697230017e+03 1.28 2.432716532e+03 2.432716538e+03 1.30 2.199462078e+03 2.199462084e+03 1.32 1.994152469e+03 1.994152474e+03 1.34 1.813203170e+03 1.813203175e+03 1.36 1.653069345e+03 1.653069349e+03 1.38 1.510536569e+03 1.510536564e+03 1.40 1.382797846e+03 1.382797846e+03 1.42 1.267371214e+03 1.267371210e+03 1.44 1.162137969e+03 1.162137970e+03 1.46 1.065495892e+03 1.065495889e+03 1.48 9.763958502e+02 9.763958420e+02 1.50 8.941559563e+02 8.941559589e+02 1.52 8.182244460e+02 8.182244479e+02 1.54 7.481045019e+02 7.481045037e+02 1.56 6.833832103e+02 6.833832119e+02 1.58 6.237501799e+02 6.237501813e+02 1.60 5.689717588e+02 5.689717601e+02 1.62 5.188368474e+02 5.188368485e+02 1.64 4.731200517e+02 4.731200522e+02 1.66 4.315758021e+02 4.315758026e+02 1.68 3.939437923e+02 3.939437930e+02 1.70 3.599564844e+02 3.599564849e+02 1.72 3.293470713e+02 3.293470718e+02 1.74 3.018557114e+02 3.018557117e+02 1.76 2.772323490e+02 2.772323494e+02 1.78 2.552327754e+02 2.552327756e+02 1.80 2.356053461e+02 2.356053463e+02 1.82 2.180778045e+02 2.180778047e+02 1.84 2.023572979e+02 2.023572980e+02 1.86 1.881435137e+02 1.881435139e+02 1.88 1.751504913e+02 1.751504915e+02 1.90 1.631332737e+02 1.631332739e+02 1.92 1.519104862e+02 1.519104864e+02 1.94 1.413695932e+02 1.413695935e+02 1.96 1.314488021e+02 1.314488023e+02 1.98 1.221099808e+02 1.221099810e+02 2.00 1.133237355e+02 1.133237357e+02 2.02 1.050667587e+02 1.050667589e+02 2.04 9.732112458e+01 9.732112481e+01 2.06 9.007223766e+01 9.007223772e+01 2.08 8.330619368e+01 8.330619384e+01 2.10 7.700795978e+01 7.700795983e+01 2.12 7.116072993e+01 7.116072998e+01 2.14 6.574580275e+01 6.574580299e+01 2.16 6.074255009e+01 6.074255014e+01 2.18 5.612844202e+01 5.612844217e+01 2.20 5.187917142e+01 5.187917156e+01 2.22 4.796887011e+01 4.796887015e+01 2.24 4.437045757e+01 4.437045777e+01 2.26 4.105610225e+01 4.105610238e+01 2.28 3.799780895e+01 3.799780914e+01 2.30 3.516808175e+01 3.516808188e+01 2.32 3.254061011e+01 3.254061024e+01 2.34 3.009092287e+01 3.009092296e+01 2.36 2.779696144e+01 2.779696152e+01 2.38 2.563955637e+01 2.563955645e+01 2.40 2.360276620e+01 2.360276628e+01 2.42 2.167398223e+01 2.167398230e+01 2.44 1.984373556e+01 1.984373563e+01 2.46 1.810532661e+01 1.810532661e+01 2.48 1.645442210e+01 1.645442210e+01 2.50 1.488853114e+01 1.488853114e+01 2.52 1.340627057e+01 1.340627057e+01 2.54 1.200664561e+01 1.200664561e+01 2.56 1.068862951e+01 1.068862951e+01 2.58 9.451055698e+00 9.451055701e+00 2.60 8.292623835e+00 8.292623863e+00 2.62 7.211898077e+00 7.211898103e+00 2.64 6.207295420e+00 6.207295444e+00 2.66 5.277074721e+00 5.277074744e+00 2.68 4.419327294e+00 4.419327316e+00 2.70 3.631969796e+00 3.631969816e+00 2.72 2.912739928e+00 2.912739946e+00 2.74 2.259195653e+00 2.259195671e+00 2.76 1.668718305e+00 1.668718293e+00 2.78 1.138521166e+00 1.138521156e+00 2.80 6.656633943e-01 6.656633861e-01 2.82 2.470706818e-01 2.470706813e-01 2.84 -1.204367134e-01 -1.204367323e-01 2.86 -4.401083435e-01 -4.401083481e-01 2.88 -7.152199034e-01 -7.152199059e-01 2.90 -9.490228401e-01 -9.490228423e-01 2.92 -1.144688876e+00 -1.144688878e+00 2.94 -1.305253321e+00 -1.305253322e+00 2.96 -1.433563114e+00 -1.433563116e+00 2.98 -1.532237890e+00 -1.532237891e+00 3.00 -1.603654124e+00 -1.603654125e+00 3.02 -1.649961989e+00 -1.649961990e+00 3.04 -1.673139750e+00 -1.673139750e+00 3.06 -1.675079460e+00 -1.675079460e+00 3.08 -1.657681688e+00 -1.657681688e+00 3.10 -1.622924331e+00 -1.622924331e+00 3.12 -1.572877032e+00 -1.572877032e+00 3.14 -1.509665666e+00 -1.509665666e+00 3.16 -1.435423770e+00 -1.435423770e+00 3.18 -1.352258678e+00 -1.352258678e+00 3.20 -1.262228791e+00 -1.262228791e+00 3.22 -1.167322522e+00 -1.167322522e+00 3.24 -1.069436830e+00 -1.069436830e+00 3.26 -9.703557255e-01 -9.703557255e-01 3.28 -8.717293681e-01 -8.717293681e-01 3.30 -7.750544590e-01 -7.750544590e-01 3.32 -6.816567451e-01 -6.816567451e-01 3.34 -5.926764847e-01 -5.926764847e-01 3.36 -5.090577606e-01 -5.090577606e-01 3.38 -4.315424813e-01 -4.315424813e-01 3.40 -3.606697951e-01 -3.606697951e-01 3.42 -2.967814004e-01 -2.967814004e-01 3.44 -2.400328369e-01 -2.400328369e-01 3.46 -1.904102579e-01 -1.904102579e-01 3.48 -1.477514007e-01 -1.477514007e-01 3.50 -1.117685753e-01 -1.117685753e-01 3.52 -8.207072708e-02 -8.207072708e-02 3.54 -5.818146721e-02 -5.818146721e-02 3.56 -3.955108920e-02 -3.955108920e-02 3.58 -2.556350723e-02 -2.556350723e-02 3.60 -1.554327426e-02 -1.554327426e-02 3.62 -8.770966478e-03 -8.770966478e-03 3.64 -4.513649958e-03 -4.513649958e-03 3.66 -2.069836182e-03 -2.069836182e-03 3.68 -8.199037851e-04 -8.199037851e-04 3.70 -2.688677907e-04 -2.688677907e-04 3.72 -6.878714768e-05 -6.878714768e-05 3.74 -1.260682756e-05 -1.260682756e-05 3.76 -1.452099365e-06 -1.452099365e-06 3.78 -8.391269400e-08 -8.391269400e-08 3.80 -1.566283409e-09 -1.566283409e-09 3.82 -3.727598700e-12 -3.727598700e-12 3.84 -1.232724937e-16 -1.232724937e-16 3.86 -4.989285676e-26 -4.989285676e-26 3.88 -3.316719755e-58 -3.316719755e-58 3.90 0.000000000e+00 0.000000000e+00 3.92 0.000000000e+00 0.000000000e+00 3.94 0.000000000e+00 0.000000000e+00 3.96 0.000000000e+00 0.000000000e+00 3.98 0.000000000e+00 0.000000000e+00 4.00 0.000000000e+00 0.000000000e+00 4.02 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 4.16 0.000000000e+00 0.000000000e+00 4.18 0.000000000e+00 0.000000000e+00 4.20 0.000000000e+00 0.000000000e+00 4.22 0.000000000e+00 0.000000000e+00 4.24 0.000000000e+00 0.000000000e+00 4.26 0.000000000e+00 0.000000000e+00 4.28 0.000000000e+00 0.000000000e+00 4.30 0.000000000e+00 0.000000000e+00 4.32 0.000000000e+00 0.000000000e+00 4.34 0.000000000e+00 0.000000000e+00 4.36 0.000000000e+00 0.000000000e+00 4.38 0.000000000e+00 0.000000000e+00 4.40 0.000000000e+00 0.000000000e+00 4.42 0.000000000e+00 0.000000000e+00 4.44 0.000000000e+00 0.000000000e+00 4.46 0.000000000e+00 0.000000000e+00 4.48 0.000000000e+00 0.000000000e+00 4.50 0.000000000e+00 0.000000000e+00 4.52 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 0.000000000e+00 4.56 0.000000000e+00 0.000000000e+00 4.58 0.000000000e+00 0.000000000e+00 4.60 0.000000000e+00 0.000000000e+00 4.62 0.000000000e+00 0.000000000e+00 4.64 0.000000000e+00 0.000000000e+00 4.66 0.000000000e+00 0.000000000e+00 4.68 0.000000000e+00 0.000000000e+00 4.70 0.000000000e+00 0.000000000e+00 4.72 0.000000000e+00 0.000000000e+00 4.74 0.000000000e+00 0.000000000e+00 4.76 0.000000000e+00 0.000000000e+00 4.78 0.000000000e+00 0.000000000e+00 4.80 0.000000000e+00 0.000000000e+00 4.82 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 0.000000000e+00 4.94 0.000000000e+00 0.000000000e+00 4.96 0.000000000e+00 0.000000000e+00 4.98 0.000000000e+00 0.000000000e+00 5.00 0.000000000e+00 0.000000000e+00 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 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