# 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 = AlSCuS2FeS # 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 4.692170954e+02 4.692170954e+02 1.00 4.303560019e+02 4.303560019e+02 1.02 3.946644297e+02 3.946644297e+02 1.04 3.613915361e+02 3.613915361e+02 1.06 3.290094729e+02 3.290094729e+02 1.08 2.980919214e+02 2.980919214e+02 1.10 2.690858319e+02 2.690858319e+02 1.12 2.422302845e+02 2.422302845e+02 1.14 2.176171974e+02 2.176171974e+02 1.16 1.952369666e+02 1.952369666e+02 1.18 1.750124053e+02 1.750124053e+02 1.20 1.568236279e+02 1.568236279e+02 1.22 1.405261468e+02 1.405261468e+02 1.24 1.259637900e+02 1.259637900e+02 1.26 1.129777209e+02 1.129777209e+02 1.28 1.014125516e+02 1.014125516e+02 1.30 9.112031018e+01 9.112031018e+01 1.32 8.196282857e+01 8.196282857e+01 1.34 7.381286788e+01 7.381286788e+01 1.36 6.655462614e+01 6.655462614e+01 1.38 6.008380985e+01 6.008380985e+01 1.40 5.430720313e+01 5.430720313e+01 1.42 4.914200020e+01 4.914200020e+01 1.44 4.451500502e+01 4.451500502e+01 1.46 4.036177405e+01 4.036177405e+01 1.48 3.662574846e+01 3.662574846e+01 1.50 3.325741017e+01 3.325741017e+01 1.52 3.021348942e+01 3.021348942e+01 1.54 2.745636907e+01 2.745636907e+01 1.56 2.495340434e+01 2.495340434e+01 1.58 2.267610278e+01 2.267610278e+01 1.60 2.059957730e+01 2.059957730e+01 1.62 1.870207770e+01 1.870207770e+01 1.64 1.696458036e+01 1.696458036e+01 1.66 1.537043008e+01 1.537043008e+01 1.68 1.390502948e+01 1.390502948e+01 1.70 1.255556974e+01 1.255556974e+01 1.72 1.131079763e+01 1.131079763e+01 1.74 1.016081480e+01 1.016081480e+01 1.76 9.096884823e+00 9.096884823e+00 1.78 8.111124986e+00 8.111124986e+00 1.80 7.196508283e+00 7.196508283e+00 1.82 6.346867358e+00 6.346867358e+00 1.84 5.556787705e+00 5.556787705e+00 1.86 4.821513441e+00 4.821513441e+00 1.88 4.136865221e+00 4.136865221e+00 1.90 3.499168925e+00 3.499168925e+00 1.92 2.905193459e+00 2.905193459e+00 1.94 2.352096473e+00 2.352096473e+00 1.96 1.837376980e+00 1.837376980e+00 1.98 1.358822946e+00 1.358822946e+00 2.00 9.144146658e-01 9.144146658e-01 2.02 5.022580319e-01 5.022580319e-01 2.04 1.205514042e-01 1.205514042e-01 2.06 -2.324372179e-01 -2.324372179e-01 2.08 -5.583613838e-01 -5.583613838e-01 2.10 -8.587901726e-01 -8.587901726e-01 2.12 -1.135212131e+00 -1.135212131e+00 2.14 -1.389039121e+00 -1.389039121e+00 2.16 -1.621609993e+00 -1.621609993e+00 2.18 -1.834194084e+00 -1.834194084e+00 2.20 -2.027994564e+00 -2.027994564e+00 2.22 -2.204151634e+00 -2.204151634e+00 2.24 -2.363745559e+00 -2.363745559e+00 2.26 -2.507799584e+00 -2.507799584e+00 2.28 -2.637282707e+00 -2.637282707e+00 2.30 -2.753112315e+00 -2.753112315e+00 2.32 -2.856156718e+00 -2.856156718e+00 2.34 -2.947237550e+00 -2.947237550e+00 2.36 -3.027132065e+00 -3.027132065e+00 2.38 -3.096575329e+00 -3.096575329e+00 2.40 -3.156262300e+00 -3.156262300e+00 2.42 -3.206849827e+00 -3.206849827e+00 2.44 -3.248958541e+00 -3.248958541e+00 2.46 -3.283174664e+00 -3.283174664e+00 2.48 -3.310051733e+00 -3.310051733e+00 2.50 -3.330112247e+00 -3.330112247e+00 2.52 -3.343849221e+00 -3.343849221e+00 2.54 -3.351727689e+00 -3.351727689e+00 2.56 -3.354186117e+00 -3.354186117e+00 2.58 -3.351637761e+00 -3.351637761e+00 2.60 -3.344471951e+00 -3.344471951e+00 2.62 -3.333055323e+00 -3.333055323e+00 2.64 -3.317732985e+00 -3.317732985e+00 2.66 -3.298829630e+00 -3.298829630e+00 2.68 -3.276650598e+00 -3.276650598e+00 2.70 -3.251482880e+00 -3.251482880e+00 2.72 -3.223596082e+00 -3.223596082e+00 2.74 -3.193243335e+00 -3.193243335e+00 2.76 -3.160662165e+00 -3.160662165e+00 2.78 -3.126075322e+00 -3.126075322e+00 2.80 -3.089691561e+00 -3.089691561e+00 2.82 -3.051706396e+00 -3.051706396e+00 2.84 -3.012302808e+00 -3.012302808e+00 2.86 -2.971651921e+00 -2.971651921e+00 2.88 -2.929913645e+00 -2.929913645e+00 2.90 -2.887237289e+00 -2.887237289e+00 2.92 -2.843762447e+00 -2.843762447e+00 2.94 -2.799626576e+00 -2.799626576e+00 2.96 -2.754975933e+00 -2.754975933e+00 2.98 -2.709963200e+00 -2.709963200e+00 3.00 -2.664735430e+00 -2.664735430e+00 3.02 -2.619406173e+00 -2.619406173e+00 3.04 -2.574001241e+00 -2.574001241e+00 3.06 -2.528366065e+00 -2.528366065e+00 3.08 -2.482448880e+00 -2.482448880e+00 3.10 -2.436615323e+00 -2.436615323e+00 3.12 -2.390933854e+00 -2.390933854e+00 3.14 -2.345464496e+00 -2.345464496e+00 3.16 -2.300262309e+00 -2.300262309e+00 3.18 -2.255377687e+00 -2.255377687e+00 3.20 -2.210856636e+00 -2.210856636e+00 3.22 -2.166741041e+00 -2.166741041e+00 3.24 -2.123068914e+00 -2.123068914e+00 3.26 -2.079874636e+00 -2.079874636e+00 3.28 -2.037189180e+00 -2.037189180e+00 3.30 -1.995040321e+00 -1.995040321e+00 3.32 -1.953452847e+00 -1.953452847e+00 3.34 -1.912448741e+00 -1.912448741e+00 3.36 -1.872047366e+00 -1.872047366e+00 3.38 -1.832265636e+00 -1.832265636e+00 3.40 -1.793118177e+00 -1.793118177e+00 3.42 -1.754617480e+00 -1.754617480e+00 3.44 -1.716774047e+00 -1.716774047e+00 3.46 -1.679596525e+00 -1.679596525e+00 3.48 -1.643091835e+00 -1.643091835e+00 3.50 -1.607265297e+00 -1.607265297e+00 3.52 -1.572120741e+00 -1.572120741e+00 3.54 -1.537660619e+00 -1.537660619e+00 3.56 -1.503886102e+00 -1.503886102e+00 3.58 -1.470797185e+00 -1.470797185e+00 3.60 -1.438392767e+00 -1.438392767e+00 3.62 -1.406670745e+00 -1.406670745e+00 3.64 -1.375628091e+00 -1.375628091e+00 3.66 -1.345260929e+00 -1.345260929e+00 3.68 -1.315564605e+00 -1.315564605e+00 3.70 -1.286533756e+00 -1.286533756e+00 3.72 -1.258162369e+00 -1.258162369e+00 3.74 -1.230443847e+00 -1.230443847e+00 3.76 -1.203371057e+00 -1.203371057e+00 3.78 -1.176936388e+00 -1.176936388e+00 3.80 -1.151131797e+00 -1.151131797e+00 3.82 -1.125948855e+00 -1.125948855e+00 3.84 -1.101378790e+00 -1.101378790e+00 3.86 -1.077412530e+00 -1.077412530e+00 3.88 -1.054040734e+00 -1.054040734e+00 3.90 -1.031253834e+00 -1.031253834e+00 3.92 -1.009042063e+00 -1.009042063e+00 3.94 -9.873954893e-01 -9.873954893e-01 3.96 -9.663040407e-01 -9.663040407e-01 3.98 -9.457575345e-01 -9.457575345e-01 4.00 -9.257457004e-01 -9.257457004e-01 4.02 -9.062582040e-01 -9.062582040e-01 4.04 -8.872846676e-01 -8.872846676e-01 4.06 -8.688146903e-01 -8.688146903e-01 4.08 -8.508378657e-01 -8.508378657e-01 4.10 -8.333437992e-01 -8.333437992e-01 4.12 -8.163221229e-01 -8.163221229e-01 4.14 -7.997625106e-01 -7.997625106e-01 4.16 -7.836546902e-01 -7.836546902e-01 4.18 -7.679884561e-01 -7.679884561e-01 4.20 -7.527536802e-01 -7.527536802e-01 4.22 -7.379403217e-01 -7.379403217e-01 4.24 -7.235384366e-01 -7.235384366e-01 4.26 -7.095381854e-01 -7.095381854e-01 4.28 -6.959298411e-01 -6.959298411e-01 4.30 -6.827037959e-01 -6.827037959e-01 4.32 -6.698505667e-01 -6.698505667e-01 4.34 -6.573608013e-01 -6.573608013e-01 4.36 -6.452252822e-01 -6.452252822e-01 4.38 -6.334349316e-01 -6.334349316e-01 4.40 -6.219808146e-01 -6.219808146e-01 4.42 -6.108541427e-01 -6.108541427e-01 4.44 -6.000462759e-01 -6.000462759e-01 4.46 -5.895487255e-01 -5.895487255e-01 4.48 -5.793531556e-01 -5.793531556e-01 4.50 -5.694513849e-01 -5.694513849e-01 4.52 -5.598353872e-01 -5.598353872e-01 4.54 -5.504972928e-01 -5.504972928e-01 4.56 -5.414293888e-01 -5.414293888e-01 4.58 -5.326241189e-01 -5.326241189e-01 4.60 -5.240740839e-01 -5.240740839e-01 4.62 -5.157720412e-01 -5.157720412e-01 4.64 -5.077109039e-01 -5.077109039e-01 4.66 -4.998837407e-01 -4.998837407e-01 4.68 -4.922837746e-01 -4.922837746e-01 4.70 -4.849043818e-01 -4.849043818e-01 4.72 -4.777390906e-01 -4.777390906e-01 4.74 -4.707815802e-01 -4.707815802e-01 4.76 -4.640245085e-01 -4.640245085e-01 4.78 -4.574381802e-01 -4.574381802e-01 4.80 -4.509388390e-01 -4.509388390e-01 4.82 -4.443598964e-01 -4.443598964e-01 4.84 -4.373465943e-01 -4.373465943e-01 4.86 -4.290860853e-01 -4.290860853e-01 4.88 -4.177843276e-01 -4.177843276e-01 4.90 -3.998511072e-01 -3.998511072e-01 4.92 -3.689287613e-01 -3.689287613e-01 4.94 -3.153663846e-01 -3.153663846e-01 4.96 -2.279993917e-01 -2.279993917e-01 4.98 -1.042199150e-01 -1.042199150e-01 5.00 -7.515280340e-23 -7.476288929e-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 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