# 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 = CuS2MgSSiS # 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 5.343519187e+02 5.343519187e+02 1.00 4.833870263e+02 4.833870263e+02 1.02 4.354679438e+02 4.354679438e+02 1.04 3.909742698e+02 3.909742698e+02 1.06 3.500738850e+02 3.500738850e+02 1.08 3.127818442e+02 3.127818442e+02 1.10 2.790070740e+02 2.790070740e+02 1.12 2.485876560e+02 2.485876560e+02 1.14 2.213172033e+02 2.213172033e+02 1.16 1.969643579e+02 1.969643579e+02 1.18 1.752869791e+02 1.752869791e+02 1.20 1.560422765e+02 1.560422765e+02 1.22 1.389938502e+02 1.389938502e+02 1.24 1.239163948e+02 1.239163948e+02 1.26 1.105986536e+02 1.105986536e+02 1.28 9.884507423e+01 9.884507423e+01 1.30 8.847652130e+01 8.847652130e+01 1.32 7.933030967e+01 7.933030967e+01 1.34 7.125976769e+01 7.125976769e+01 1.36 6.413348651e+01 6.413348651e+01 1.38 5.783436786e+01 5.783436786e+01 1.40 5.225856201e+01 5.225856201e+01 1.42 4.731435742e+01 4.731435742e+01 1.44 4.292106590e+01 4.292106590e+01 1.46 3.900793880e+01 3.900793880e+01 1.48 3.551313248e+01 3.551313248e+01 1.50 3.238273735e+01 3.238273735e+01 1.52 2.956987991e+01 2.956987991e+01 1.54 2.703389830e+01 2.703389830e+01 1.56 2.473959371e+01 2.473959371e+01 1.58 2.265655560e+01 2.265655560e+01 1.60 2.075855603e+01 2.075855603e+01 1.62 1.902301048e+01 1.902301048e+01 1.64 1.743049961e+01 1.743049961e+01 1.66 1.596434646e+01 1.596434646e+01 1.68 1.461024512e+01 1.461024512e+01 1.70 1.335593496e+01 1.335593496e+01 1.72 1.219091590e+01 1.219091590e+01 1.74 1.110620077e+01 1.110620077e+01 1.76 1.009409975e+01 1.009409975e+01 1.78 9.148033725e+00 9.148033725e+00 1.80 8.262370835e+00 8.262370835e+00 1.82 7.432252679e+00 7.432252679e+00 1.84 6.653437412e+00 6.653437412e+00 1.86 5.922209016e+00 5.922209016e+00 1.88 5.235305526e+00 5.235305526e+00 1.90 4.589857167e+00 4.589857167e+00 1.92 3.983332972e+00 3.983332972e+00 1.94 3.413494749e+00 3.413494749e+00 1.96 2.878354656e+00 2.878354656e+00 1.98 2.376106989e+00 2.376106989e+00 2.00 1.905069473e+00 1.905069473e+00 2.02 1.463668371e+00 1.463668371e+00 2.04 1.050429420e+00 1.050429420e+00 2.06 6.639697948e-01 6.639697948e-01 2.08 3.029908789e-01 3.029908789e-01 2.10 -3.373347826e-02 -3.373347826e-02 2.12 -3.473782619e-01 -3.473782619e-01 2.14 -6.390745963e-01 -6.390745963e-01 2.16 -9.099106765e-01 -9.099106765e-01 2.18 -1.160932667e+00 -1.160932667e+00 2.20 -1.393145650e+00 -1.393145650e+00 2.22 -1.607514614e+00 -1.607514614e+00 2.24 -1.804965474e+00 -1.804965474e+00 2.26 -1.986386115e+00 -1.986386115e+00 2.28 -2.152627452e+00 -2.152627452e+00 2.30 -2.304504505e+00 -2.304504505e+00 2.32 -2.442797476e+00 -2.442797476e+00 2.34 -2.568252831e+00 -2.568252831e+00 2.36 -2.681584372e+00 -2.681584372e+00 2.38 -2.783474314e+00 -2.783474314e+00 2.40 -2.874574340e+00 -2.874574340e+00 2.42 -2.955506657e+00 -2.955506657e+00 2.44 -3.026865025e+00 -3.026865025e+00 2.46 -3.089215775e+00 -3.089215775e+00 2.48 -3.143098813e+00 -3.143098813e+00 2.50 -3.189028593e+00 -3.189028593e+00 2.52 -3.227495084e+00 -3.227495084e+00 2.54 -3.258964699e+00 -3.258964699e+00 2.56 -3.283881212e+00 -3.283881212e+00 2.58 -3.302666651e+00 -3.302666651e+00 2.60 -3.315722162e+00 -3.315722162e+00 2.62 -3.323428850e+00 -3.323428850e+00 2.64 -3.326148601e+00 -3.326148601e+00 2.66 -3.324224875e+00 -3.324224875e+00 2.68 -3.317983472e+00 -3.317983472e+00 2.70 -3.307733282e+00 -3.307733282e+00 2.72 -3.293766999e+00 -3.293766999e+00 2.74 -3.276361824e+00 -3.276361824e+00 2.76 -3.255780135e+00 -3.255780135e+00 2.78 -3.232270136e+00 -3.232270136e+00 2.80 -3.206066483e+00 -3.206066483e+00 2.82 -3.177390891e+00 -3.177390891e+00 2.84 -3.146452714e+00 -3.146452714e+00 2.86 -3.113449501e+00 -3.113449501e+00 2.88 -3.078567542e+00 -3.078567542e+00 2.90 -3.041982379e+00 -3.041982379e+00 2.92 -3.003859352e+00 -3.003859352e+00 2.94 -2.964355002e+00 -2.964355002e+00 2.96 -2.923618844e+00 -2.923618844e+00 2.98 -2.881793291e+00 -2.881793291e+00 3.00 -2.839012362e+00 -2.839012362e+00 3.02 -2.795398494e+00 -2.795398494e+00 3.04 -2.751056288e+00 -2.751056288e+00 3.06 -2.706061925e+00 -2.706061925e+00 3.08 -2.660499388e+00 -2.660499388e+00 3.10 -2.614498018e+00 -2.614498018e+00 3.12 -2.568144296e+00 -2.568144296e+00 3.14 -2.521518346e+00 -2.521518346e+00 3.16 -2.474694617e+00 -2.474694617e+00 3.18 -2.427742168e+00 -2.427742168e+00 3.20 -2.380724925e+00 -2.380724925e+00 3.22 -2.333701942e+00 -2.333701942e+00 3.24 -2.286727631e+00 -2.286727631e+00 3.26 -2.239851996e+00 -2.239851996e+00 3.28 -2.193120842e+00 -2.193120842e+00 3.30 -2.146575977e+00 -2.146575977e+00 3.32 -2.100255399e+00 -2.100255399e+00 3.34 -2.054193478e+00 -2.054193478e+00 3.36 -2.008421113e+00 -2.008421113e+00 3.38 -1.962965890e+00 -1.962965890e+00 3.40 -1.917852215e+00 -1.917852215e+00 3.42 -1.873101447e+00 -1.873101447e+00 3.44 -1.828732005e+00 -1.828732005e+00 3.46 -1.784759472e+00 -1.784759472e+00 3.48 -1.741196672e+00 -1.741196672e+00 3.50 -1.698053745e+00 -1.698053745e+00 3.52 -1.655338189e+00 -1.655338189e+00 3.54 -1.613054897e+00 -1.613054897e+00 3.56 -1.571206157e+00 -1.571206157e+00 3.58 -1.529791637e+00 -1.529791637e+00 3.60 -1.488808335e+00 -1.488808335e+00 3.62 -1.448250494e+00 -1.448250494e+00 3.64 -1.408109469e+00 -1.408109469e+00 3.66 -1.368373544e+00 -1.368373544e+00 3.68 -1.329027682e+00 -1.329027682e+00 3.70 -1.290053186e+00 -1.290053186e+00 3.72 -1.251427250e+00 -1.251427250e+00 3.74 -1.213122363e+00 -1.213122363e+00 3.76 -1.175105524e+00 -1.175105524e+00 3.78 -1.137337185e+00 -1.137337185e+00 3.80 -1.099769831e+00 -1.099769831e+00 3.82 -1.062346045e+00 -1.062346045e+00 3.84 -1.024995806e+00 -1.024995806e+00 3.86 -9.876326785e-01 -9.876326785e-01 3.88 -9.501482524e-01 -9.501482524e-01 3.90 -9.124038284e-01 -9.124038284e-01 3.92 -8.742174876e-01 -8.742174876e-01 3.94 -8.353430688e-01 -8.353430688e-01 3.96 -7.954339958e-01 -7.954339958e-01 3.98 -7.539763389e-01 -7.539763389e-01 4.00 -7.101522799e-01 -7.101522799e-01 4.02 -6.625205233e-01 -6.625205233e-01 4.04 -6.080902126e-01 -6.080902126e-01 4.06 -5.383252039e-01 -5.383252039e-01 4.08 -3.404304380e-01 -3.404304380e-01 4.10 -2.909197152e-01 -2.909197152e-01 4.12 -2.593157513e-01 -2.593157513e-01 4.14 -2.326920658e-01 -2.326920658e-01 4.16 -2.086584598e-01 -2.086584598e-01 4.18 -1.860587913e-01 -1.860587913e-01 4.20 -1.642980145e-01 -1.642980145e-01 4.22 -1.432393741e-01 -1.432393741e-01 4.24 -1.231592991e-01 -1.231592991e-01 4.26 -1.046068493e-01 -1.046068493e-01 4.28 -8.813820635e-02 -8.813820635e-02 4.30 -7.399955962e-02 -7.399955962e-02 4.32 -6.191801555e-02 -6.191801555e-02 4.34 -5.116221036e-02 -5.116221036e-02 4.36 -4.092509688e-02 -4.092509688e-02 4.38 -3.110194428e-02 -3.110194428e-02 4.40 -2.167818981e-02 -2.167818981e-02 4.42 -1.263986611e-02 -1.263986611e-02 4.44 -3.973561739e-03 -3.973561739e-03 4.46 4.333613912e-03 4.333613912e-03 4.48 1.229406203e-02 1.229406203e-02 4.50 1.991972251e-02 1.991972251e-02 4.52 2.722209942e-02 2.722209942e-02 4.54 3.421228399e-02 3.421228399e-02 4.56 4.090097556e-02 4.090097556e-02 4.58 4.729850068e-02 4.729850068e-02 4.60 5.341483065e-02 5.341483065e-02 4.62 5.925959763e-02 5.925959763e-02 4.64 6.484210954e-02 6.484210954e-02 4.66 7.017136379e-02 7.017136379e-02 4.68 7.525606015e-02 7.525606015e-02 4.70 8.010461263e-02 8.010461263e-02 4.72 8.472516069e-02 8.472516069e-02 4.74 8.912557965e-02 8.912557965e-02 4.76 9.330791709e-02 9.330791709e-02 4.78 9.716256494e-02 9.716256494e-02 4.80 1.003078507e-01 1.003078507e-01 4.82 1.020636213e-01 1.020636213e-01 4.84 1.014794203e-01 1.014794203e-01 4.86 9.742939059e-02 9.742939059e-02 4.88 8.881750887e-02 8.881750887e-02 4.90 7.493924111e-02 7.493924111e-02 4.92 5.603214583e-02 5.603214583e-02 4.94 3.399814698e-02 3.399814698e-02 4.96 1.313349897e-02 1.313349897e-02 4.98 2.032973336e-04 2.032973336e-04 5.00 -1.147071002e-22 -1.136409945e-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 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