# 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 = CuSMgS2SiS # 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 3.247088179e+02 3.247088179e+02 1.00 3.011541049e+02 3.011541049e+02 1.02 2.787073329e+02 2.787073329e+02 1.04 2.572028618e+02 2.572028618e+02 1.06 2.368182075e+02 2.368182075e+02 1.08 2.176706639e+02 2.176706639e+02 1.10 1.998147642e+02 1.998147642e+02 1.12 1.832592321e+02 1.832592321e+02 1.14 1.679801020e+02 1.679801020e+02 1.16 1.539308193e+02 1.539308193e+02 1.18 1.410499428e+02 1.410499428e+02 1.20 1.292669705e+02 1.292669705e+02 1.22 1.185066903e+02 1.185066903e+02 1.24 1.086923774e+02 1.086923774e+02 1.26 9.974809771e+01 9.974809771e+01 1.28 9.160031833e+01 9.160031833e+01 1.30 8.417898243e+01 8.417898243e+01 1.32 7.741818318e+01 7.741818318e+01 1.34 7.125654305e+01 7.125654305e+01 1.36 6.563737032e+01 6.563737032e+01 1.38 6.050865113e+01 6.050865113e+01 1.40 5.582292707e+01 5.582292707e+01 1.42 5.153709443e+01 5.153709443e+01 1.44 4.761215195e+01 4.761215195e+01 1.46 4.401292049e+01 4.401292049e+01 1.48 4.070774861e+01 4.070774861e+01 1.50 3.766821600e+01 3.766821600e+01 1.52 3.486884394e+01 3.486884394e+01 1.54 3.228681696e+01 3.228681696e+01 1.56 2.990172035e+01 2.990172035e+01 1.58 2.769529589e+01 2.769529589e+01 1.60 2.565121596e+01 2.565121596e+01 1.62 2.375487722e+01 2.375487722e+01 1.64 2.199321326e+01 2.199321326e+01 1.66 2.035452517e+01 2.035452517e+01 1.68 1.882832965e+01 1.882832965e+01 1.70 1.740522298e+01 1.740522298e+01 1.72 1.607675979e+01 1.607675979e+01 1.74 1.483534553e+01 1.483534553e+01 1.76 1.367414108e+01 1.367414108e+01 1.78 1.258697845e+01 1.258697845e+01 1.80 1.156828645e+01 1.156828645e+01 1.82 1.061302506e+01 1.061302506e+01 1.84 9.716627775e+00 9.716627775e+00 1.86 8.874950815e+00 8.874950815e+00 1.88 8.084228363e+00 8.084228363e+00 1.90 7.341033275e+00 7.341033275e+00 1.92 6.642242421e+00 6.642242421e+00 1.94 5.985006104e+00 5.985006104e+00 1.96 5.366721132e+00 5.366721132e+00 1.98 4.785006933e+00 4.785006933e+00 2.00 4.237684419e+00 4.237684419e+00 2.02 3.722757224e+00 3.722757224e+00 2.04 3.238394953e+00 3.238394953e+00 2.06 2.782918239e+00 2.782918239e+00 2.08 2.354785286e+00 2.354785286e+00 2.10 1.952574466e+00 1.952574466e+00 2.12 1.574957916e+00 1.574957916e+00 2.14 1.220689576e+00 1.220689576e+00 2.16 8.886000232e-01 8.886000232e-01 2.18 5.775916331e-01 5.775916331e-01 2.20 2.866295548e-01 2.866295548e-01 2.22 1.472660748e-02 1.472660748e-02 2.24 -2.390619437e-01 -2.390619437e-01 2.26 -4.756400494e-01 -4.756400494e-01 2.28 -6.958724496e-01 -6.958724496e-01 2.30 -9.005861946e-01 -9.005861946e-01 2.32 -1.090572119e+00 -1.090572119e+00 2.34 -1.266586259e+00 -1.266586259e+00 2.36 -1.429351228e+00 -1.429351228e+00 2.38 -1.579557541e+00 -1.579557541e+00 2.40 -1.717864889e+00 -1.717864889e+00 2.42 -1.844903378e+00 -1.844903378e+00 2.44 -1.961274717e+00 -1.961274717e+00 2.46 -2.067553363e+00 -2.067553363e+00 2.48 -2.164287630e+00 -2.164287630e+00 2.50 -2.252000755e+00 -2.252000755e+00 2.52 -2.331191921e+00 -2.331191921e+00 2.54 -2.402337254e+00 -2.402337254e+00 2.56 -2.465890768e+00 -2.465890768e+00 2.58 -2.522285289e+00 -2.522285289e+00 2.60 -2.571933335e+00 -2.571933335e+00 2.62 -2.615227966e+00 -2.615227966e+00 2.64 -2.652543604e+00 -2.652543604e+00 2.66 -2.684236820e+00 -2.684236820e+00 2.68 -2.710647088e+00 -2.710647088e+00 2.70 -2.732097516e+00 -2.732097516e+00 2.72 -2.748895544e+00 -2.748895544e+00 2.74 -2.761333618e+00 -2.761333618e+00 2.76 -2.769689837e+00 -2.769689837e+00 2.78 -2.774228572e+00 -2.774228572e+00 2.80 -2.775201063e+00 -2.775201063e+00 2.82 -2.772845996e+00 -2.772845996e+00 2.84 -2.767390049e+00 -2.767390049e+00 2.86 -2.759048424e+00 -2.759048424e+00 2.88 -2.748025350e+00 -2.748025350e+00 2.90 -2.734514577e+00 -2.734514577e+00 2.92 -2.718700478e+00 -2.718700478e+00 2.94 -2.700772995e+00 -2.700772995e+00 2.96 -2.680948740e+00 -2.680948740e+00 2.98 -2.659464109e+00 -2.659464109e+00 3.00 -2.636549327e+00 -2.636549327e+00 3.02 -2.612372263e+00 -2.612372263e+00 3.04 -2.586932567e+00 -2.586932567e+00 3.06 -2.559884874e+00 -2.559884874e+00 3.08 -2.531104169e+00 -2.531104169e+00 3.10 -2.501287029e+00 -2.501287029e+00 3.12 -2.470545079e+00 -2.470545079e+00 3.14 -2.438977727e+00 -2.438977727e+00 3.16 -2.406678683e+00 -2.406678683e+00 3.18 -2.373736227e+00 -2.373736227e+00 3.20 -2.340233468e+00 -2.340233468e+00 3.22 -2.306248590e+00 -2.306248590e+00 3.24 -2.271855087e+00 -2.271855087e+00 3.26 -2.237121994e+00 -2.237121994e+00 3.28 -2.202114097e+00 -2.202114097e+00 3.30 -2.166892147e+00 -2.166892147e+00 3.32 -2.131513052e+00 -2.131513052e+00 3.34 -2.096030070e+00 -2.096030070e+00 3.36 -2.060492989e+00 -2.060492989e+00 3.38 -2.024948301e+00 -2.024948301e+00 3.40 -1.989439364e+00 -1.989439364e+00 3.42 -1.954006567e+00 -1.954006567e+00 3.44 -1.918687474e+00 -1.918687474e+00 3.46 -1.883516974e+00 -1.883516974e+00 3.48 -1.848527413e+00 -1.848527413e+00 3.50 -1.813748734e+00 -1.813748734e+00 3.52 -1.779208594e+00 -1.779208594e+00 3.54 -1.744932489e+00 -1.744932489e+00 3.56 -1.710943869e+00 -1.710943869e+00 3.58 -1.677264246e+00 -1.677264246e+00 3.60 -1.643913296e+00 -1.643913296e+00 3.62 -1.610908964e+00 -1.610908964e+00 3.64 -1.578267555e+00 -1.578267555e+00 3.66 -1.546003825e+00 -1.546003825e+00 3.68 -1.514131068e+00 -1.514131068e+00 3.70 -1.482661200e+00 -1.482661200e+00 3.72 -1.451604834e+00 -1.451604834e+00 3.74 -1.420971356e+00 -1.420971356e+00 3.76 -1.390768999e+00 -1.390768999e+00 3.78 -1.361004906e+00 -1.361004906e+00 3.80 -1.331685200e+00 -1.331685200e+00 3.82 -1.302815039e+00 -1.302815039e+00 3.84 -1.274398681e+00 -1.274398681e+00 3.86 -1.246439536e+00 -1.246439536e+00 3.88 -1.218940220e+00 -1.218940220e+00 3.90 -1.191902604e+00 -1.191902604e+00 3.92 -1.165327864e+00 -1.165327864e+00 3.94 -1.139216526e+00 -1.139216526e+00 3.96 -1.113568509e+00 -1.113568509e+00 3.98 -1.088383164e+00 -1.088383164e+00 4.00 -1.063659318e+00 -1.063659318e+00 4.02 -1.039395305e+00 -1.039395305e+00 4.04 -1.015589008e+00 -1.015589008e+00 4.06 -9.922378846e-01 -9.922378846e-01 4.08 -9.693390062e-01 -9.693390062e-01 4.10 -9.468890825e-01 -9.468890825e-01 4.12 -9.248844927e-01 -9.248844927e-01 4.14 -9.033213116e-01 -9.033213116e-01 4.16 -8.821953352e-01 -8.821953352e-01 4.18 -8.615021052e-01 -8.615021052e-01 4.20 -8.412369311e-01 -8.412369311e-01 4.22 -8.213949124e-01 -8.213949124e-01 4.24 -8.019709589e-01 -8.019709589e-01 4.26 -7.829598098e-01 -7.829598098e-01 4.28 -7.643560522e-01 -7.643560522e-01 4.30 -7.461541377e-01 -7.461541377e-01 4.32 -7.283483993e-01 -7.283483993e-01 4.34 -7.109330660e-01 -7.109330660e-01 4.36 -6.939022776e-01 -6.939022776e-01 4.38 -6.772500979e-01 -6.772500979e-01 4.40 -6.609705275e-01 -6.609705275e-01 4.42 -6.450575158e-01 -6.450575158e-01 4.44 -6.295049719e-01 -6.295049719e-01 4.46 -6.143067754e-01 -6.143067754e-01 4.48 -5.994567858e-01 -5.994567858e-01 4.50 -5.849488521e-01 -5.849488521e-01 4.52 -5.707768210e-01 -5.707768210e-01 4.54 -5.569345450e-01 -5.569345450e-01 4.56 -5.434158899e-01 -5.434158899e-01 4.58 -5.302147416e-01 -5.302147416e-01 4.60 -5.173250126e-01 -5.173250126e-01 4.62 -5.047406478e-01 -5.047406478e-01 4.64 -4.924556302e-01 -4.924556302e-01 4.66 -4.804639858e-01 -4.804639858e-01 4.68 -4.687597883e-01 -4.687597883e-01 4.70 -4.573371634e-01 -4.573371634e-01 4.72 -4.461902930e-01 -4.461902930e-01 4.74 -4.353134182e-01 -4.353134182e-01 4.76 -4.246924826e-01 -4.246924826e-01 4.78 -4.141538394e-01 -4.141538394e-01 4.80 -4.031679892e-01 -4.031679892e-01 4.82 -3.908597824e-01 -3.908597824e-01 4.84 -3.760383292e-01 -3.760383292e-01 4.86 -3.572020977e-01 -3.572020977e-01 4.88 -3.325159191e-01 -3.325159191e-01 4.90 -2.997832798e-01 -2.997832798e-01 4.92 -2.565092776e-01 -2.565092776e-01 4.94 -2.003275412e-01 -2.003275412e-01 4.96 -1.305299474e-01 -1.305299474e-01 4.98 -5.295347174e-02 -5.295347174e-02 5.00 -1.157633825e-22 -1.156276366e-22 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 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