# 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 = HgSTe2 # 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 nan nan 0.90 nan nan 0.92 nan nan 0.94 2.045369686e+04 2.045369682e+04 0.96 1.798566357e+04 1.798566353e+04 0.98 1.585503587e+04 1.585503584e+04 1.00 1.400951087e+04 1.400951084e+04 1.02 1.240472950e+04 1.240472947e+04 1.04 1.100786221e+04 1.100786219e+04 1.06 9.791652667e+03 9.791652646e+03 1.08 8.729715247e+03 8.729715227e+03 1.10 7.797615741e+03 7.797615723e+03 1.12 6.975551286e+03 6.975551270e+03 1.14 6.249402854e+03 6.249402839e+03 1.16 5.608908167e+03 5.608908155e+03 1.18 5.044755860e+03 5.044755849e+03 1.20 4.547494331e+03 4.547494321e+03 1.22 4.107792936e+03 4.107792926e+03 1.24 3.716826101e+03 3.716826090e+03 1.26 3.366974534e+03 3.366974526e+03 1.28 3.052534004e+03 3.052533996e+03 1.30 2.769469452e+03 2.769469444e+03 1.32 2.514547962e+03 2.514547955e+03 1.34 2.284834397e+03 2.284834391e+03 1.36 2.077783528e+03 2.077783522e+03 1.38 1.891365726e+03 1.891365720e+03 1.40 1.723905623e+03 1.723905618e+03 1.42 1.573748611e+03 1.573748607e+03 1.44 1.439059579e+03 1.439059574e+03 1.46 1.317846206e+03 1.317846203e+03 1.48 1.208122239e+03 1.208122237e+03 1.50 1.108122149e+03 1.108122143e+03 1.52 1.016472331e+03 1.016472327e+03 1.54 9.322341096e+02 9.322341066e+02 1.56 8.548037875e+02 8.548037867e+02 1.58 7.837245352e+02 7.837245330e+02 1.60 7.185469491e+02 7.185469471e+02 1.62 6.587970446e+02 6.587970428e+02 1.64 6.039975808e+02 6.039975791e+02 1.66 5.537029240e+02 5.537029224e+02 1.68 5.075320927e+02 5.075320912e+02 1.70 4.651851635e+02 4.651851621e+02 1.72 4.264312580e+02 4.264312568e+02 1.74 3.910762448e+02 3.910762439e+02 1.76 3.589378140e+02 3.589378129e+02 1.78 3.298363595e+02 3.298363584e+02 1.80 3.035856292e+02 3.035856283e+02 1.82 2.799815278e+02 2.799815273e+02 1.84 2.587983590e+02 2.587983582e+02 1.86 2.397920606e+02 2.397920599e+02 1.88 2.227065026e+02 2.227065020e+02 1.90 2.072819001e+02 2.072818996e+02 1.92 1.932653269e+02 1.932653264e+02 1.94 1.804235313e+02 1.804235308e+02 1.96 1.685570601e+02 1.685570597e+02 1.98 1.575110873e+02 1.575110869e+02 2.00 1.471772905e+02 1.471772901e+02 2.02 1.374863489e+02 1.374863486e+02 2.04 1.283944364e+02 1.283944361e+02 2.06 1.198679423e+02 1.198679420e+02 2.08 1.118740890e+02 1.118740888e+02 2.10 1.043793784e+02 1.043793781e+02 2.12 9.735070405e+01 9.735070382e+01 2.14 9.075673731e+01 9.075673709e+01 2.16 8.456911904e+01 8.456911898e+01 2.18 7.876303451e+01 7.876303438e+01 2.20 7.331683902e+01 7.331683897e+01 2.22 6.821083918e+01 6.821083912e+01 2.24 6.342595747e+01 6.342595729e+01 2.26 5.894311636e+01 5.894311631e+01 2.28 5.474343205e+01 5.474343195e+01 2.30 5.080871246e+01 5.080871236e+01 2.32 4.712193291e+01 4.712193281e+01 2.34 4.366758642e+01 4.366758627e+01 2.36 4.043185339e+01 4.043185326e+01 2.38 3.740257476e+01 3.740257467e+01 2.40 3.456902136e+01 3.456902123e+01 2.42 3.192142252e+01 3.192142241e+01 2.44 2.945029795e+01 2.945029783e+01 2.46 2.714585634e+01 2.714585627e+01 2.48 2.499775703e+01 2.499775696e+01 2.50 2.299520090e+01 2.299520084e+01 2.52 2.112713352e+01 2.112713346e+01 2.54 1.938249172e+01 1.938249167e+01 2.56 1.775050624e+01 1.775050618e+01 2.58 1.622105196e+01 1.622105191e+01 2.60 1.478501520e+01 1.478501518e+01 2.62 1.343462377e+01 1.343462376e+01 2.64 1.216366496e+01 1.216366495e+01 2.66 1.096751107e+01 1.096751105e+01 2.68 9.842901945e+00 9.842901931e+00 2.70 8.787512563e+00 8.787512549e+00 2.72 7.799440183e+00 7.799440170e+00 2.74 6.876803334e+00 6.876803317e+00 2.76 6.017563869e+00 6.017563853e+00 2.78 5.219512404e+00 5.219512389e+00 2.80 4.480293175e+00 4.480293161e+00 2.82 3.797424248e+00 3.797424235e+00 2.84 3.168320712e+00 3.168320700e+00 2.86 2.590325993e+00 2.590325982e+00 2.88 2.060752018e+00 2.060752001e+00 2.90 1.576928692e+00 1.576928689e+00 2.92 1.136260109e+00 1.136260095e+00 2.94 7.362856028e-01 7.362855900e-01 2.96 3.747393579e-01 3.747393537e-01 2.98 4.959982534e-02 4.959982971e-02 3.00 -2.408827906e-01 -2.408827929e-01 3.02 -4.981931278e-01 -4.981931272e-01 3.04 -7.236005242e-01 -7.236005237e-01 3.06 -9.182491165e-01 -9.182491160e-01 3.08 -1.083269389e+00 -1.083269388e+00 3.10 -1.219873343e+00 -1.219873343e+00 3.12 -1.329398758e+00 -1.329398758e+00 3.14 -1.413299737e+00 -1.413299736e+00 3.16 -1.473118044e+00 -1.473118044e+00 3.18 -1.510465573e+00 -1.510465573e+00 3.20 -1.527017020e+00 -1.527017020e+00 3.22 -1.524503772e+00 -1.524503772e+00 3.24 -1.504706555e+00 -1.504706555e+00 3.26 -1.469446605e+00 -1.469446605e+00 3.28 -1.420575337e+00 -1.420575337e+00 3.30 -1.359962469e+00 -1.359962469e+00 3.32 -1.289482639e+00 -1.289482639e+00 3.34 -1.211000547e+00 -1.211000547e+00 3.36 -1.126354738e+00 -1.126354738e+00 3.38 -1.037340176e+00 -1.037340176e+00 3.40 -9.456898225e-01 -9.456898225e-01 3.42 -8.530555050e-01 -8.530555050e-01 3.44 -7.609884196e-01 -7.609884196e-01 3.46 -6.709196867e-01 -6.709196867e-01 3.48 -5.841414410e-01 -5.841414410e-01 3.50 -5.017890012e-01 -5.017890012e-01 3.52 -4.248247214e-01 -4.248247214e-01 3.54 -3.540241755e-01 -3.540241755e-01 3.56 -2.899653726e-01 -2.899653726e-01 3.58 -2.330217436e-01 -2.330217436e-01 3.60 -1.833596856e-01 -1.833596856e-01 3.62 -1.409414892e-01 -1.409414892e-01 3.64 -1.055345067e-01 -1.055345067e-01 3.66 -7.672739384e-02 -7.672739384e-02 3.68 -5.395411814e-02 -5.395411814e-02 3.70 -3.652605049e-02 -3.652605049e-02 3.72 -2.367171014e-02 -2.367171014e-02 3.74 -1.458249067e-02 -1.458249067e-02 3.76 -8.460995241e-03 -8.460995241e-03 3.78 -4.566813250e-03 -4.566813250e-03 3.80 -2.253526306e-03 -2.253526306e-03 3.82 -9.916006447e-04 -9.916006447e-04 3.84 -3.752294032e-04 -3.752294032e-04 3.86 -1.157927383e-04 -1.157927383e-04 3.88 -2.691427022e-05 -2.691427022e-05 3.90 -4.162569252e-06 -4.162569252e-06 3.92 -3.490369055e-07 -3.490369055e-07 3.94 -1.102376810e-08 -1.102376810e-08 3.96 -6.389815485e-11 -6.389815485e-11 3.98 -1.303169326e-14 -1.303169326e-14 4.00 -7.475579349e-22 -7.475579349e-22 4.02 -1.629049471e-42 -1.629049471e-42 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 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00