# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = AlSCuSSiS2 # 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 nan nan 0.96 nan nan 0.98 3.866039047e+02 3.866039047e+02 1.00 3.516305456e+02 3.516305456e+02 1.02 3.189177053e+02 3.189177053e+02 1.04 2.886062382e+02 2.886062382e+02 1.06 2.607345776e+02 2.607345776e+02 1.08 2.352664476e+02 2.352664476e+02 1.10 2.121140278e+02 2.121140278e+02 1.12 1.911556084e+02 1.911556084e+02 1.14 1.722488717e+02 1.722488717e+02 1.16 1.552407630e+02 1.552407630e+02 1.18 1.399747029e+02 1.399747029e+02 1.20 1.262957546e+02 1.262957546e+02 1.22 1.140542130e+02 1.140542130e+02 1.24 1.031079949e+02 1.031079949e+02 1.26 9.332412145e+01 9.332412145e+01 1.28 8.457952049e+01 8.457952049e+01 1.30 7.676133346e+01 7.676133346e+01 1.32 6.976685984e+01 6.976685984e+01 1.34 6.350324993e+01 6.350324993e+01 1.36 5.788702928e+01 5.788702928e+01 1.38 5.284351322e+01 5.284351322e+01 1.40 4.830616255e+01 4.830616255e+01 1.42 4.421591375e+01 4.421591375e+01 1.44 4.052050708e+01 4.052050708e+01 1.46 3.717383409e+01 3.717383409e+01 1.48 3.413531359e+01 3.413531359e+01 1.50 3.136930498e+01 3.136930498e+01 1.52 2.884456461e+01 2.884456461e+01 1.54 2.653374521e+01 2.653374521e+01 1.56 2.441294026e+01 2.441294026e+01 1.58 2.246127229e+01 2.246127229e+01 1.60 2.066052218e+01 2.066052218e+01 1.62 1.899479835e+01 1.899479835e+01 1.64 1.745024254e+01 1.745024254e+01 1.66 1.601476895e+01 1.601476895e+01 1.68 1.467783459e+01 1.467783459e+01 1.70 1.343023717e+01 1.343023717e+01 1.72 1.226393807e+01 1.226393807e+01 1.74 1.117190781e+01 1.117190781e+01 1.76 1.014799132e+01 1.014799132e+01 1.78 9.186790811e+00 9.186790811e+00 1.80 8.283564279e+00 8.283564279e+00 1.82 7.434137526e+00 7.434137526e+00 1.84 6.634828157e+00 6.634828157e+00 1.86 5.882379981e+00 5.882379981e+00 1.88 5.173906371e+00 5.173906371e+00 1.90 4.506841520e+00 4.506841520e+00 1.92 3.878898402e+00 3.878898402e+00 1.94 3.288032542e+00 3.288032542e+00 1.96 2.732407995e+00 2.732407995e+00 1.98 2.210336349e+00 2.210336349e+00 2.00 1.720224181e+00 1.720224181e+00 2.02 1.260563409e+00 1.260563409e+00 2.04 8.299260147e-01 8.299260147e-01 2.06 4.269547947e-01 4.269547947e-01 2.08 5.035517919e-02 5.035517919e-02 2.10 -3.011188962e-01 -3.011188962e-01 2.12 -6.286687052e-01 -6.286687052e-01 2.14 -9.334515098e-01 -9.334515098e-01 2.16 -1.216581402e+00 -1.216581402e+00 2.18 -1.479130203e+00 -1.479130203e+00 2.20 -1.722128406e+00 -1.722128406e+00 2.22 -1.946566162e+00 -1.946566162e+00 2.24 -2.153394288e+00 -2.153394288e+00 2.26 -2.343525305e+00 -2.343525305e+00 2.28 -2.517834489e+00 -2.517834489e+00 2.30 -2.677160928e+00 -2.677160928e+00 2.32 -2.822308593e+00 -2.822308593e+00 2.34 -2.954047407e+00 -2.954047407e+00 2.36 -3.073114303e+00 -3.073114303e+00 2.38 -3.180214291e+00 -3.180214291e+00 2.40 -3.276021501e+00 -3.276021501e+00 2.42 -3.361180226e+00 -3.361180226e+00 2.44 -3.436305941e+00 -3.436305941e+00 2.46 -3.501986315e+00 -3.501986315e+00 2.48 -3.558782196e+00 -3.558782196e+00 2.50 -3.607228589e+00 -3.607228589e+00 2.52 -3.647835598e+00 -3.647835598e+00 2.54 -3.681089366e+00 -3.681089366e+00 2.56 -3.707452974e+00 -3.707452974e+00 2.58 -3.727367331e+00 -3.727367331e+00 2.60 -3.741252037e+00 -3.741252037e+00 2.62 -3.749506219e+00 -3.749506219e+00 2.64 -3.752509351e+00 -3.752509351e+00 2.66 -3.750622041e+00 -3.750622041e+00 2.68 -3.744186805e+00 -3.744186805e+00 2.70 -3.733528809e+00 -3.733528809e+00 2.72 -3.718956592e+00 -3.718956592e+00 2.74 -3.700762762e+00 -3.700762762e+00 2.76 -3.679224678e+00 -3.679224678e+00 2.78 -3.654605095e+00 -3.654605095e+00 2.80 -3.627152800e+00 -3.627152800e+00 2.82 -3.597103222e+00 -3.597103222e+00 2.84 -3.564679014e+00 -3.564679014e+00 2.86 -3.530090627e+00 -3.530090627e+00 2.88 -3.493536848e+00 -3.493536848e+00 2.90 -3.455205332e+00 -3.455205332e+00 2.92 -3.415273107e+00 -3.415273107e+00 2.94 -3.373907059e+00 -3.373907059e+00 2.96 -3.331264402e+00 -3.331264402e+00 2.98 -3.287493129e+00 -3.287493129e+00 3.00 -3.242732445e+00 -3.242732445e+00 3.02 -3.197113181e+00 -3.197113181e+00 3.04 -3.150758195e+00 -3.150758195e+00 3.06 -3.103782755e+00 -3.103782755e+00 3.08 -3.056294906e+00 -3.056294906e+00 3.10 -3.008395825e+00 -3.008395825e+00 3.12 -2.960180153e+00 -2.960180153e+00 3.14 -2.911736328e+00 -2.911736328e+00 3.16 -2.863146886e+00 -2.863146886e+00 3.18 -2.814488766e+00 -2.814488766e+00 3.20 -2.765833589e+00 -2.765833589e+00 3.22 -2.717247933e+00 -2.717247933e+00 3.24 -2.668793594e+00 -2.668793594e+00 3.26 -2.620527832e+00 -2.620527832e+00 3.28 -2.572503614e+00 -2.572503614e+00 3.30 -2.524769837e+00 -2.524769837e+00 3.32 -2.477371547e+00 -2.477371547e+00 3.34 -2.430350149e+00 -2.430350149e+00 3.36 -2.383743602e+00 -2.383743602e+00 3.38 -2.337586610e+00 -2.337586610e+00 3.40 -2.291910802e+00 -2.291910802e+00 3.42 -2.246744907e+00 -2.246744907e+00 3.44 -2.202114913e+00 -2.202114913e+00 3.46 -2.158044228e+00 -2.158044228e+00 3.48 -2.114553828e+00 -2.114553828e+00 3.50 -2.071662399e+00 -2.071662399e+00 3.52 -2.029386472e+00 -2.029386472e+00 3.54 -1.987740553e+00 -1.987740553e+00 3.56 -1.946737244e+00 -1.946737244e+00 3.58 -1.906387362e+00 -1.906387362e+00 3.60 -1.866700049e+00 -1.866700049e+00 3.62 -1.827682875e+00 -1.827682875e+00 3.64 -1.789341943e+00 -1.789341943e+00 3.66 -1.751681980e+00 -1.751681980e+00 3.68 -1.714706430e+00 -1.714706430e+00 3.70 -1.678417540e+00 -1.678417540e+00 3.72 -1.642816439e+00 -1.642816439e+00 3.74 -1.607903216e+00 -1.607903216e+00 3.76 -1.573676998e+00 -1.573676998e+00 3.78 -1.540136012e+00 -1.540136012e+00 3.80 -1.507277656e+00 -1.507277656e+00 3.82 -1.475098560e+00 -1.475098560e+00 3.84 -1.443594642e+00 -1.443594642e+00 3.86 -1.412761170e+00 -1.412761170e+00 3.88 -1.382592810e+00 -1.382592810e+00 3.90 -1.353083676e+00 -1.353083676e+00 3.92 -1.324227380e+00 -1.324227380e+00 3.94 -1.296017072e+00 -1.296017072e+00 3.96 -1.268445487e+00 -1.268445487e+00 3.98 -1.241504981e+00 -1.241504981e+00 4.00 -1.215187570e+00 -1.215187570e+00 4.02 -1.189484965e+00 -1.189484965e+00 4.04 -1.164388603e+00 -1.164388603e+00 4.06 -1.139889681e+00 -1.139889681e+00 4.08 -1.115979184e+00 -1.115979184e+00 4.10 -1.092647912e+00 -1.092647912e+00 4.12 -1.069886507e+00 -1.069886507e+00 4.14 -1.047685474e+00 -1.047685474e+00 4.16 -1.026035209e+00 -1.026035209e+00 4.18 -1.004926017e+00 -1.004926017e+00 4.20 -9.843481283e-01 -9.843481283e-01 4.22 -9.642917252e-01 -9.642917252e-01 4.24 -9.447469527e-01 -9.447469527e-01 4.26 -9.257039368e-01 -9.257039368e-01 4.28 -9.071527997e-01 -9.071527997e-01 4.30 -8.890836733e-01 -8.890836733e-01 4.32 -8.714867123e-01 -8.714867123e-01 4.34 -8.543521061e-01 -8.543521061e-01 4.36 -8.376700900e-01 -8.376700900e-01 4.38 -8.214309553e-01 -8.214309553e-01 4.40 -8.056250589e-01 -8.056250589e-01 4.42 -7.902428318e-01 -7.902428318e-01 4.44 -7.752747873e-01 -7.752747873e-01 4.46 -7.607115280e-01 -7.607115280e-01 4.48 -7.465437528e-01 -7.465437528e-01 4.50 -7.327622625e-01 -7.327622625e-01 4.52 -7.193579658e-01 -7.193579658e-01 4.54 -7.063218838e-01 -7.063218838e-01 4.56 -6.936451546e-01 -6.936451546e-01 4.58 -6.813190376e-01 -6.813190376e-01 4.60 -6.693349163e-01 -6.693349163e-01 4.62 -6.576843020e-01 -6.576843020e-01 4.64 -6.463588365e-01 -6.463588365e-01 4.66 -6.353502939e-01 -6.353502939e-01 4.68 -6.246505833e-01 -6.246505833e-01 4.70 -6.142517499e-01 -6.142517499e-01 4.72 -6.041459767e-01 -6.041459767e-01 4.74 -5.943255854e-01 -5.943255854e-01 4.76 -5.847827735e-01 -5.847827735e-01 4.78 -5.755059509e-01 -5.755059509e-01 4.80 -5.664760096e-01 -5.664760096e-01 4.82 -5.576369961e-01 -5.576369961e-01 4.84 -5.487541981e-01 -5.487541981e-01 4.86 -5.390403785e-01 -5.390403785e-01 4.88 -5.264218515e-01 -5.264218515e-01 4.90 -5.063796612e-01 -5.063796612e-01 4.92 -4.705319564e-01 -4.705319564e-01 4.94 -4.057479846e-01 -4.057479846e-01 4.96 -2.962766502e-01 -2.962766502e-01 4.98 -1.369329295e-01 -1.369329295e-01 5.00 -9.636880126e-23 -9.633837315e-23 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 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