# 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 = HgSeZn2 # 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 1.426347835e+04 1.426347845e+04 0.90 1.243381009e+04 1.243381018e+04 0.92 1.086856331e+04 1.086856339e+04 0.94 9.525513408e+03 9.525513481e+03 0.96 8.371975989e+03 8.371976046e+03 0.98 7.381911898e+03 7.381911950e+03 1.00 6.531014962e+03 6.531015009e+03 1.02 5.794959994e+03 5.794960038e+03 1.04 5.151729807e+03 5.151729847e+03 1.06 4.585294850e+03 4.585294887e+03 1.08 4.085112890e+03 4.085112924e+03 1.10 3.643411799e+03 3.643411831e+03 1.12 3.253662368e+03 3.253662392e+03 1.14 2.909604729e+03 2.909604756e+03 1.16 2.604885206e+03 2.604885228e+03 1.18 2.333823681e+03 2.333823701e+03 1.20 2.092244188e+03 2.092244206e+03 1.22 1.877206273e+03 1.877206290e+03 1.24 1.686299281e+03 1.686299296e+03 1.26 1.517437718e+03 1.517437731e+03 1.28 1.368721246e+03 1.368721258e+03 1.30 1.238205676e+03 1.238205687e+03 1.32 1.123832758e+03 1.123832769e+03 1.34 1.023435046e+03 1.023435056e+03 1.36 9.347222026e+02 9.347222120e+02 1.38 8.553610073e+02 8.553610117e+02 1.40 7.832344170e+02 7.832344203e+02 1.42 7.167630671e+02 7.167630709e+02 1.44 6.550172875e+02 6.550172947e+02 1.46 5.975194499e+02 5.975194532e+02 1.48 5.440043393e+02 5.440043390e+02 1.50 4.943188698e+02 4.943188781e+02 1.52 4.483725119e+02 4.483725163e+02 1.54 4.060839312e+02 4.060839353e+02 1.56 3.673549176e+02 3.673549213e+02 1.58 3.320670263e+02 3.320670297e+02 1.60 3.000828118e+02 3.000828150e+02 1.62 2.712481083e+02 2.712481111e+02 1.64 2.453946735e+02 2.453946755e+02 1.66 2.223422034e+02 2.223422053e+02 1.68 2.018988141e+02 2.018988163e+02 1.70 1.838598994e+02 1.838599014e+02 1.72 1.680059401e+02 1.680059419e+02 1.74 1.541004344e+02 1.541004357e+02 1.76 1.418907449e+02 1.418907465e+02 1.78 1.311149298e+02 1.311149310e+02 1.80 1.215156602e+02 1.215156614e+02 1.82 1.128609186e+02 1.128609197e+02 1.84 1.049657056e+02 1.049657067e+02 1.86 9.770144316e+01 9.770144413e+01 1.88 9.098341433e+01 9.098341525e+01 1.90 8.474718355e+01 8.474718442e+01 1.92 7.893627383e+01 7.893627448e+01 1.94 7.350283125e+01 7.350283187e+01 1.96 6.840969192e+01 6.840969251e+01 1.98 6.362908597e+01 6.362908652e+01 2.00 5.913872215e+01 5.913872268e+01 2.02 5.491877729e+01 5.491877778e+01 2.04 5.095153258e+01 5.095153305e+01 2.06 4.722200134e+01 4.722200148e+01 2.08 4.371813149e+01 4.371813177e+01 2.10 4.043022287e+01 4.043022300e+01 2.12 3.734974332e+01 3.734974344e+01 2.14 3.446817109e+01 3.446817144e+01 2.16 3.177643225e+01 3.177643235e+01 2.18 2.926485219e+01 2.926485239e+01 2.20 2.692325502e+01 2.692325528e+01 2.22 2.474111241e+01 2.474111249e+01 2.24 2.270772981e+01 2.270773006e+01 2.26 2.081248060e+01 2.081248082e+01 2.28 1.904503856e+01 1.904503879e+01 2.30 1.739558641e+01 1.739558656e+01 2.32 1.585494923e+01 1.585494937e+01 2.34 1.441462643e+01 1.441462655e+01 2.36 1.306675130e+01 1.306675141e+01 2.38 1.180406427e+01 1.180406437e+01 2.40 1.061999400e+01 1.061999411e+01 2.42 9.508842758e+00 9.508842855e+00 2.44 8.465969656e+00 8.465969749e+00 2.46 7.487862640e+00 7.487862672e+00 2.48 6.572042047e+00 6.572042078e+00 2.50 5.716791670e+00 5.716791700e+00 2.52 4.920789709e+00 4.920789738e+00 2.54 4.182777695e+00 4.182777723e+00 2.56 3.501382845e+00 3.501382872e+00 2.58 2.875083858e+00 2.875083884e+00 2.60 2.302222736e+00 2.302222767e+00 2.62 1.781009982e+00 1.781010011e+00 2.64 1.309526924e+00 1.309526951e+00 2.66 8.857303073e-01 8.857303324e-01 2.68 5.074605279e-01 5.074605513e-01 2.70 1.724536859e-01 1.724537075e-01 2.72 -1.216422779e-01 -1.216422579e-01 2.74 -3.772474489e-01 -3.772474147e-01 2.76 -5.968252389e-01 -5.968252260e-01 2.78 -7.828558592e-01 -7.828558470e-01 2.80 -9.378063912e-01 -9.378063797e-01 2.82 -1.064101575e+00 -1.064101564e+00 2.84 -1.164097130e+00 -1.164097131e+00 2.86 -1.240058707e+00 -1.240058698e+00 2.88 -1.294150604e+00 -1.294150604e+00 2.90 -1.328436621e+00 -1.328436622e+00 2.92 -1.344893449e+00 -1.344893449e+00 2.94 -1.345434163e+00 -1.345434163e+00 2.96 -1.331933141e+00 -1.331933141e+00 2.98 -1.306240612e+00 -1.306240612e+00 3.00 -1.270175603e+00 -1.270175603e+00 3.02 -1.225494625e+00 -1.225494625e+00 3.04 -1.173846602e+00 -1.173846602e+00 3.06 -1.116731210e+00 -1.116731210e+00 3.08 -1.055471164e+00 -1.055471164e+00 3.10 -9.911999539e-01 -9.911999539e-01 3.12 -9.248658351e-01 -9.248658351e-01 3.14 -8.572544425e-01 -8.572544425e-01 3.16 -7.890303463e-01 -7.890303463e-01 3.18 -7.207924878e-01 -7.207924878e-01 3.20 -6.531311182e-01 -6.531311182e-01 3.22 -5.866678864e-01 -5.866678864e-01 3.24 -5.220624739e-01 -5.220624739e-01 3.26 -4.599839567e-01 -4.599839567e-01 3.28 -4.010661094e-01 -4.010661094e-01 3.30 -3.458711151e-01 -3.458711151e-01 3.32 -2.948679087e-01 -2.948679087e-01 3.34 -2.484173001e-01 -2.484173001e-01 3.36 -2.067594426e-01 -2.067594426e-01 3.38 -1.700039228e-01 -1.700039228e-01 3.40 -1.381238521e-01 -1.381238521e-01 3.42 -1.109556597e-01 -1.109556597e-01 3.44 -8.820649076e-02 -8.820649076e-02 3.46 -6.947106630e-02 -6.947106630e-02 3.48 -5.425929955e-02 -5.425929955e-02 3.50 -4.203454894e-02 -4.203454894e-02 3.52 -3.225979667e-02 -3.225979667e-02 3.54 -2.444531995e-02 -2.444531995e-02 3.56 -1.818753416e-02 -1.818753416e-02 3.58 -1.318713114e-02 -1.318713114e-02 3.60 -9.239073543e-03 -9.239073543e-03 3.62 -6.199144443e-03 -6.199144443e-03 3.64 -3.945511719e-03 -3.945511719e-03 3.66 -2.355143025e-03 -2.355143025e-03 3.68 -1.299441162e-03 -1.299441162e-03 3.70 -6.500370679e-04 -6.500370679e-04 3.72 -2.871971364e-04 -2.871971364e-04 3.74 -1.080522631e-04 -1.080522631e-04 3.76 -3.285168781e-05 -3.285168781e-05 3.78 -7.466474049e-06 -7.466474049e-06 3.80 -1.123763355e-06 -1.123763355e-06 3.82 -9.175944899e-08 -9.175944899e-08 3.84 -2.856711708e-09 -2.856711708e-09 3.86 -1.703314006e-11 -1.703314006e-11 3.88 -4.132729198e-15 -4.132729198e-15 3.90 -5.193287909e-22 -5.193287909e-22 3.92 -2.095318959e-40 -2.095318959e-40 3.94 -7.309167291e-242 -7.309167291e-242 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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