# 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 = CuS2FeSSiS # 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 2024-11-27 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 4.851018466e+02 4.851018466e+02 1.00 4.433552681e+02 4.433552681e+02 1.02 4.046485766e+02 4.046485766e+02 1.04 3.683853874e+02 3.683853874e+02 1.06 3.331466956e+02 3.331466956e+02 1.08 2.995782538e+02 2.995782538e+02 1.10 2.681711701e+02 2.681711701e+02 1.12 2.391877619e+02 2.391877619e+02 1.14 2.127277334e+02 2.127277334e+02 1.16 1.887780742e+02 1.887780742e+02 1.18 1.672503169e+02 1.672503169e+02 1.20 1.480080125e+02 1.480080125e+02 1.22 1.308867992e+02 1.308867992e+02 1.24 1.157088164e+02 1.157088164e+02 1.26 1.022928537e+02 1.022928537e+02 1.28 9.046128861e+01 9.046128861e+01 1.30 8.004464134e+01 8.004464134e+01 1.32 7.088436815e+01 7.088436815e+01 1.34 6.283426421e+01 6.283426421e+01 1.36 5.576111828e+01 5.576111828e+01 1.38 4.954484009e+01 4.954484009e+01 1.40 4.407804168e+01 4.407804168e+01 1.42 3.926533740e+01 3.926533740e+01 1.44 3.502247857e+01 3.502247857e+01 1.46 3.127540991e+01 3.127540991e+01 1.48 2.795930134e+01 2.795930134e+01 1.50 2.501759582e+01 2.501759582e+01 1.52 2.240110574e+01 2.240110574e+01 1.54 2.006729547e+01 2.006729547e+01 1.56 1.797949468e+01 1.797949468e+01 1.58 1.610599218e+01 1.610599218e+01 1.60 1.441939167e+01 1.441939167e+01 1.62 1.289605213e+01 1.289605213e+01 1.64 1.151559358e+01 1.151559358e+01 1.66 1.026046234e+01 1.026046234e+01 1.68 9.115551375e+00 9.115551375e+00 1.70 8.067868906e+00 8.067868906e+00 1.72 7.106250131e+00 7.106250131e+00 1.74 6.221107510e+00 6.221107510e+00 1.76 5.404194788e+00 5.404194788e+00 1.78 4.648261055e+00 4.648261055e+00 1.80 3.947020119e+00 3.947020119e+00 1.82 3.295126223e+00 3.295126223e+00 1.84 2.688043129e+00 2.688043129e+00 1.86 2.121929370e+00 2.121929370e+00 1.88 1.593538872e+00 1.593538872e+00 1.90 1.100135201e+00 1.100135201e+00 1.92 6.394174162e-01 6.394174162e-01 1.94 2.094560187e-01 2.094560187e-01 1.96 -1.913651153e-01 -1.913651153e-01 1.98 -5.644414105e-01 -5.644414105e-01 2.00 -9.110778961e-01 -9.110778961e-01 2.02 -1.232537726e+00 -1.232537726e+00 2.04 -1.530043662e+00 -1.530043662e+00 2.06 -1.804777895e+00 -1.804777895e+00 2.08 -2.057882053e+00 -2.057882053e+00 2.10 -2.290457381e+00 -2.290457381e+00 2.12 -2.503565049e+00 -2.503565049e+00 2.14 -2.698226601e+00 -2.698226601e+00 2.16 -2.875424499e+00 -2.875424499e+00 2.18 -3.036102759e+00 -3.036102759e+00 2.20 -3.181167669e+00 -3.181167669e+00 2.22 -3.311488564e+00 -3.311488564e+00 2.24 -3.427898662e+00 -3.427898662e+00 2.26 -3.531195936e+00 -3.531195936e+00 2.28 -3.622144026e+00 -3.622144026e+00 2.30 -3.701473173e+00 -3.701473173e+00 2.32 -3.769881178e+00 -3.769881178e+00 2.34 -3.828034370e+00 -3.828034370e+00 2.36 -3.876568582e+00 -3.876568582e+00 2.38 -3.916090136e+00 -3.916090136e+00 2.40 -3.947176816e+00 -3.947176816e+00 2.42 -3.970378851e+00 -3.970378851e+00 2.44 -3.986219877e+00 -3.986219877e+00 2.46 -3.995197895e+00 -3.995197895e+00 2.48 -3.997786213e+00 -3.997786213e+00 2.50 -3.994434376e+00 -3.994434376e+00 2.52 -3.985569075e+00 -3.985569075e+00 2.54 -3.971595044e+00 -3.971595044e+00 2.56 -3.952895928e+00 -3.952895928e+00 2.58 -3.929835137e+00 -3.929835137e+00 2.60 -3.902756677e+00 -3.902756677e+00 2.62 -3.871985961e+00 -3.871985961e+00 2.64 -3.837830592e+00 -3.837830592e+00 2.66 -3.800581126e+00 -3.800581126e+00 2.68 -3.760511815e+00 -3.760511815e+00 2.70 -3.717881323e+00 -3.717881323e+00 2.72 -3.672933416e+00 -3.672933416e+00 2.74 -3.625897637e+00 -3.625897637e+00 2.76 -3.576989951e+00 -3.576989951e+00 2.78 -3.526413370e+00 -3.526413370e+00 2.80 -3.474358553e+00 -3.474358553e+00 2.82 -3.421004390e+00 -3.421004390e+00 2.84 -3.366518556e+00 -3.366518556e+00 2.86 -3.311058047e+00 -3.311058047e+00 2.88 -3.254769700e+00 -3.254769700e+00 2.90 -3.197790680e+00 -3.197790680e+00 2.92 -3.140248962e+00 -3.140248962e+00 2.94 -3.082263778e+00 -3.082263778e+00 2.96 -3.023946059e+00 -3.023946059e+00 2.98 -2.965398845e+00 -2.965398845e+00 3.00 -2.906717689e+00 -2.906717689e+00 3.02 -2.847991031e+00 -2.847991031e+00 3.04 -2.789300564e+00 -2.789300564e+00 3.06 -2.730721575e+00 -2.730721575e+00 3.08 -2.672323280e+00 -2.672323280e+00 3.10 -2.614169128e+00 -2.614169128e+00 3.12 -2.556317102e+00 -2.556317102e+00 3.14 -2.498819998e+00 -2.498819998e+00 3.16 -2.441725687e+00 -2.441725687e+00 3.18 -2.385077367e+00 -2.385077367e+00 3.20 -2.328913794e+00 -2.328913794e+00 3.22 -2.273269500e+00 -2.273269500e+00 3.24 -2.218175001e+00 -2.218175001e+00 3.26 -2.163656976e+00 -2.163656976e+00 3.28 -2.109738445e+00 -2.109738445e+00 3.30 -2.056438923e+00 -2.056438923e+00 3.32 -2.003774552e+00 -2.003774552e+00 3.34 -1.951758228e+00 -1.951758228e+00 3.36 -1.900399695e+00 -1.900399695e+00 3.38 -1.849705624e+00 -1.849705624e+00 3.40 -1.799679669e+00 -1.799679669e+00 3.42 -1.750322488e+00 -1.750322488e+00 3.44 -1.701631741e+00 -1.701631741e+00 3.46 -1.653602045e+00 -1.653602045e+00 3.48 -1.606224885e+00 -1.606224885e+00 3.50 -1.559488467e+00 -1.559488467e+00 3.52 -1.513377510e+00 -1.513377510e+00 3.54 -1.467872935e+00 -1.467872935e+00 3.56 -1.422951456e+00 -1.422951456e+00 3.58 -1.378585005e+00 -1.378585005e+00 3.60 -1.334739965e+00 -1.334739965e+00 3.62 -1.291376118e+00 -1.291376118e+00 3.64 -1.248445197e+00 -1.248445197e+00 3.66 -1.205888880e+00 -1.205888880e+00 3.68 -1.163635944e+00 -1.163635944e+00 3.70 -1.121598146e+00 -1.121598146e+00 3.72 -1.079664094e+00 -1.079664094e+00 3.74 -1.037689817e+00 -1.037689817e+00 3.76 -9.954836188e-01 -9.954836188e-01 3.78 -9.527804603e-01 -9.527804603e-01 3.80 -9.091955852e-01 -9.091955852e-01 3.82 -8.641327562e-01 -8.641327562e-01 3.84 -8.165786749e-01 -8.165786749e-01 3.86 -7.645478327e-01 -7.645478327e-01 3.88 -7.030060658e-01 -7.030060658e-01 3.90 -6.047695446e-01 -6.047695446e-01 3.92 -4.777105692e-01 -4.777105692e-01 3.94 -4.442803483e-01 -4.442803483e-01 3.96 -4.159170092e-01 -4.159170092e-01 3.98 -3.903755840e-01 -3.903755840e-01 4.00 -3.668332972e-01 -3.668332972e-01 4.02 -3.448678353e-01 -3.448678353e-01 4.04 -3.242225906e-01 -3.242225906e-01 4.06 -3.047243995e-01 -3.047243995e-01 4.08 -2.862476428e-01 -2.862476428e-01 4.10 -2.686962283e-01 -2.686962283e-01 4.12 -2.519936142e-01 -2.519936142e-01 4.14 -2.360768658e-01 -2.360768658e-01 4.16 -2.208929062e-01 -2.208929062e-01 4.18 -2.063960404e-01 -2.063960404e-01 4.20 -1.925462579e-01 -1.925462579e-01 4.22 -1.793080317e-01 -1.793080317e-01 4.24 -1.666494452e-01 -1.666494452e-01 4.26 -1.545415426e-01 -1.545415426e-01 4.28 -1.429578354e-01 -1.429578354e-01 4.30 -1.318739218e-01 -1.318739218e-01 4.32 -1.212671868e-01 -1.212671868e-01 4.34 -1.111165636e-01 -1.111165636e-01 4.36 -1.014023412e-01 -1.014023412e-01 4.38 -9.210600696e-02 -9.210600696e-02 4.40 -8.321011609e-02 -8.321011609e-02 4.42 -7.469818366e-02 -7.469818366e-02 4.44 -6.655459285e-02 -6.655459285e-02 4.46 -5.876451731e-02 -5.876451731e-02 4.48 -5.131385445e-02 -5.131385445e-02 4.50 -4.418916801e-02 -4.418916801e-02 4.52 -3.737763784e-02 -3.737763784e-02 4.54 -3.086701611e-02 -3.086701611e-02 4.56 -2.464558860e-02 -2.464558860e-02 4.58 -1.870214028e-02 -1.870214028e-02 4.60 -1.302592474e-02 -1.302592474e-02 4.62 -7.606636615e-03 -7.606636615e-03 4.64 -2.434386756e-03 -2.434386756e-03 4.66 2.500320284e-03 2.500320284e-03 4.68 7.206606785e-03 7.206606785e-03 4.70 1.169324064e-02 1.169324064e-02 4.72 1.596865258e-02 1.596865258e-02 4.74 2.004095216e-02 2.004095216e-02 4.76 2.391432759e-02 2.391432759e-02 4.78 2.752036025e-02 2.752036025e-02 4.80 3.061399781e-02 3.061399781e-02 4.82 3.275868482e-02 3.275868482e-02 4.84 3.335378732e-02 3.335378732e-02 4.86 3.171830579e-02 3.171830579e-02 4.88 2.726494923e-02 2.726494923e-02 4.90 1.979561803e-02 1.979561803e-02 4.92 9.927015683e-03 9.927015683e-03 4.94 -4.106768545e-04 -4.106768545e-04 4.96 -7.641063631e-03 -7.641063631e-03 4.98 -7.218419789e-03 -7.218419789e-03 5.00 -1.023393363e-22 -1.030825111e-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 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