# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Al-Fe # implementation = 2025--Sharifi-H--Cu-Al-Fe--LAMMPS--ipr1 # composition = AlCu2Fe # 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 2025-07-01 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 3.392486217e+02 3.392486217e+02 1.00 3.113935336e+02 3.113935336e+02 1.02 2.862580662e+02 2.862580662e+02 1.04 2.633402910e+02 2.633402910e+02 1.06 2.422788989e+02 2.422788989e+02 1.08 2.228142326e+02 2.228142326e+02 1.10 2.047589935e+02 2.047589935e+02 1.12 1.879764590e+02 1.879764590e+02 1.14 1.723644889e+02 1.723644889e+02 1.16 1.578439506e+02 1.578439506e+02 1.18 1.443505031e+02 1.443505031e+02 1.20 1.318288985e+02 1.318288985e+02 1.22 1.202291492e+02 1.202291492e+02 1.24 1.095040658e+02 1.095040658e+02 1.26 9.960776748e+01 9.960776748e+01 1.28 9.049487476e+01 9.049487476e+01 1.30 8.212019749e+01 8.212019749e+01 1.32 7.443871174e+01 7.443871174e+01 1.34 6.740573269e+01 6.740573269e+01 1.36 6.097718354e+01 6.097718354e+01 1.38 5.510989928e+01 5.510989928e+01 1.40 4.976193086e+01 4.976193086e+01 1.42 4.489282352e+01 4.489282352e+01 1.44 4.046385480e+01 4.046385480e+01 1.46 3.643821813e+01 3.643821813e+01 1.48 3.278116457e+01 3.278116457e+01 1.50 2.946010653e+01 2.946010653e+01 1.52 2.644466568e+01 2.644466568e+01 1.54 2.370668073e+01 2.370668073e+01 1.56 2.122017848e+01 2.122017848e+01 1.58 1.896131864e+01 1.896131864e+01 1.60 1.690831734e+01 1.690831734e+01 1.62 1.504134121e+01 1.504134121e+01 1.64 1.334239565e+01 1.334239565e+01 1.66 1.179521330e+01 1.179521330e+01 1.68 1.038513768e+01 1.038513768e+01 1.70 9.099004511e+00 9.099004511e+00 1.72 7.925023477e+00 7.925023477e+00 1.74 6.852662314e+00 6.852662314e+00 1.76 5.872535054e+00 5.872535054e+00 1.78 4.976366593e+00 4.976366593e+00 1.80 4.156907951e+00 4.156907951e+00 1.82 3.407649509e+00 3.407649509e+00 1.84 2.722676084e+00 2.722676084e+00 1.86 2.096596326e+00 2.096596326e+00 1.88 1.524478982e+00 1.524478982e+00 1.90 1.001812667e+00 1.001812667e+00 1.92 5.244698772e-01 5.244698772e-01 1.94 8.867412240e-02 8.867412240e-02 1.96 -3.090301307e-01 -3.090301307e-01 1.98 -6.718049262e-01 -6.718049262e-01 2.00 -1.002543928e+00 -1.002543928e+00 2.02 -1.303895375e+00 -1.303895375e+00 2.04 -1.578274865e+00 -1.578274865e+00 2.06 -1.827826848e+00 -1.827826848e+00 2.08 -2.054490935e+00 -2.054490935e+00 2.10 -2.260055470e+00 -2.260055470e+00 2.12 -2.446169668e+00 -2.446169668e+00 2.14 -2.614354485e+00 -2.614354485e+00 2.16 -2.766012645e+00 -2.766012645e+00 2.18 -2.902437881e+00 -2.902437881e+00 2.20 -3.024823452e+00 -3.024823452e+00 2.22 -3.134269999e+00 -3.134269999e+00 2.24 -3.231797081e+00 -3.231797081e+00 2.26 -3.318354782e+00 -3.318354782e+00 2.28 -3.394819123e+00 -3.394819123e+00 2.30 -3.461996342e+00 -3.461996342e+00 2.32 -3.520628523e+00 -3.520628523e+00 2.34 -3.571398772e+00 -3.571398772e+00 2.36 -3.614935973e+00 -3.614935973e+00 2.38 -3.651819159e+00 -3.651819159e+00 2.40 -3.682581538e+00 -3.682581538e+00 2.42 -3.707717819e+00 -3.707717819e+00 2.44 -3.727694234e+00 -3.727694234e+00 2.46 -3.742941206e+00 -3.742941206e+00 2.48 -3.753854636e+00 -3.753854636e+00 2.50 -3.760798707e+00 -3.760798707e+00 2.52 -3.764107947e+00 -3.764107947e+00 2.54 -3.764089647e+00 -3.764089647e+00 2.56 -3.761026102e+00 -3.761026102e+00 2.58 -3.755176672e+00 -3.755176672e+00 2.60 -3.746779669e+00 -3.746779669e+00 2.62 -3.736054096e+00 -3.736054096e+00 2.64 -3.723201239e+00 -3.723201239e+00 2.66 -3.708406129e+00 -3.708406129e+00 2.68 -3.691838886e+00 -3.691838886e+00 2.70 -3.673655949e+00 -3.673655949e+00 2.72 -3.654001208e+00 -3.654001208e+00 2.74 -3.633007040e+00 -3.633007040e+00 2.76 -3.610795258e+00 -3.610795258e+00 2.78 -3.587477987e+00 -3.587477987e+00 2.80 -3.563158463e+00 -3.563158463e+00 2.82 -3.537931766e+00 -3.537931766e+00 2.84 -3.511885491e+00 -3.511885491e+00 2.86 -3.485100367e+00 -3.485100367e+00 2.88 -3.457650820e+00 -3.457650820e+00 2.90 -3.429605494e+00 -3.429605494e+00 2.92 -3.401027720e+00 -3.401027720e+00 2.94 -3.371975955e+00 -3.371975955e+00 2.96 -3.342504182e+00 -3.342504182e+00 2.98 -3.312662266e+00 -3.312662266e+00 3.00 -3.282496300e+00 -3.282496300e+00 3.02 -3.252004470e+00 -3.252004470e+00 3.04 -3.220662077e+00 -3.220662077e+00 3.06 -3.188245051e+00 -3.188245051e+00 3.08 -3.157173161e+00 -3.157173161e+00 3.10 -3.125996525e+00 -3.125996525e+00 3.12 -3.094712622e+00 -3.094712622e+00 3.14 -3.063348015e+00 -3.063348015e+00 3.16 -3.031927333e+00 -3.031927333e+00 3.18 -3.000473429e+00 -3.000473429e+00 3.20 -2.969007513e+00 -2.969007513e+00 3.22 -2.937549283e+00 -2.937549283e+00 3.24 -2.906117037e+00 -2.906117037e+00 3.26 -2.874727780e+00 -2.874727780e+00 3.28 -2.843397324e+00 -2.843397324e+00 3.30 -2.812140372e+00 -2.812140372e+00 3.32 -2.780970603e+00 -2.780970603e+00 3.34 -2.749900745e+00 -2.749900745e+00 3.36 -2.718942643e+00 -2.718942643e+00 3.38 -2.688107324e+00 -2.688107324e+00 3.40 -2.657405050e+00 -2.657405050e+00 3.42 -2.626845376e+00 -2.626845376e+00 3.44 -2.596437194e+00 -2.596437194e+00 3.46 -2.566188778e+00 -2.566188778e+00 3.48 -2.536107827e+00 -2.536107827e+00 3.50 -2.506201502e+00 -2.506201502e+00 3.52 -2.476476458e+00 -2.476476458e+00 3.54 -2.446938878e+00 -2.446938878e+00 3.56 -2.417594501e+00 -2.417594501e+00 3.58 -2.388448650e+00 -2.388448650e+00 3.60 -2.359506258e+00 -2.359506258e+00 3.62 -2.330771887e+00 -2.330771887e+00 3.64 -2.302249753e+00 -2.302249753e+00 3.66 -2.273943743e+00 -2.273943743e+00 3.68 -2.245857439e+00 -2.245857439e+00 3.70 -2.217994125e+00 -2.217994125e+00 3.72 -2.190356813e+00 -2.190356813e+00 3.74 -2.162948252e+00 -2.162948252e+00 3.76 -2.135770941e+00 -2.135770941e+00 3.78 -2.108827148e+00 -2.108827148e+00 3.80 -2.082118913e+00 -2.082118913e+00 3.82 -2.055648068e+00 -2.055648068e+00 3.84 -2.029416241e+00 -2.029416241e+00 3.86 -2.003424869e+00 -2.003424869e+00 3.88 -1.977675209e+00 -1.977675209e+00 3.90 -1.952168340e+00 -1.952168340e+00 3.92 -1.926905181e+00 -1.926905181e+00 3.94 -1.901886490e+00 -1.901886490e+00 3.96 -1.877112877e+00 -1.877112877e+00 3.98 -1.852584808e+00 -1.852584808e+00 4.00 -1.828302614e+00 -1.828302614e+00 4.02 -1.804266495e+00 -1.804266495e+00 4.04 -1.780476530e+00 -1.780476530e+00 4.06 -1.756932676e+00 -1.756932676e+00 4.08 -1.733634782e+00 -1.733634782e+00 4.10 -1.710582588e+00 -1.710582588e+00 4.12 -1.687775730e+00 -1.687775730e+00 4.14 -1.665213752e+00 -1.665213752e+00 4.16 -1.642896100e+00 -1.642896100e+00 4.18 -1.620822135e+00 -1.620822135e+00 4.20 -1.598991136e+00 -1.598991136e+00 4.22 -1.577402298e+00 -1.577402298e+00 4.24 -1.556054744e+00 -1.556054744e+00 4.26 -1.534676313e+00 -1.534676313e+00 4.28 -1.507718183e+00 -1.507718183e+00 4.30 -1.457260861e+00 -1.457260861e+00 4.32 -1.361543736e+00 -1.361543736e+00 4.34 -1.315054705e+00 -1.315054705e+00 4.36 -1.298471128e+00 -1.298471128e+00 4.38 -1.282061879e+00 -1.282061879e+00 4.40 -1.265825709e+00 -1.265825709e+00 4.42 -1.249761369e+00 -1.249761369e+00 4.44 -1.233867610e+00 -1.233867610e+00 4.46 -1.218143183e+00 -1.218143183e+00 4.48 -1.202586844e+00 -1.202586844e+00 4.50 -1.187197348e+00 -1.187197348e+00 4.52 -1.171973458e+00 -1.171973458e+00 4.54 -1.156913937e+00 -1.156913937e+00 4.56 -1.142017553e+00 -1.142017553e+00 4.58 -1.127283080e+00 -1.127283080e+00 4.60 -1.112709297e+00 -1.112709297e+00 4.62 -1.098294986e+00 -1.098294986e+00 4.64 -1.084038937e+00 -1.084038937e+00 4.66 -1.069939944e+00 -1.069939944e+00 4.68 -1.055996808e+00 -1.055996808e+00 4.70 -1.042208336e+00 -1.042208336e+00 4.72 -1.028573340e+00 -1.028573340e+00 4.74 -1.015090639e+00 -1.015090639e+00 4.76 -1.001759059e+00 -1.001759059e+00 4.78 -9.885774321e-01 -9.885774321e-01 4.80 -9.755445952e-01 -9.755445952e-01 4.82 -9.626593934e-01 -9.626593934e-01 4.84 -9.499206775e-01 -9.499206775e-01 4.86 -9.373273051e-01 -9.373273051e-01 4.88 -9.248781401e-01 -9.248781401e-01 4.90 -9.125720528e-01 -9.125720528e-01 4.92 -8.982989054e-01 -8.982989054e-01 4.94 -8.551784212e-01 -8.551784212e-01 4.96 -7.132281680e-01 -7.132281680e-01 4.98 -3.860560315e-01 -3.860560315e-01 5.00 -3.843442705e-22 -3.844696142e-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