# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Bonny-G-Terentyev-D-Bakaev-A-et-al--Fe-Cu-Ni-Mn # implementation = 2013--Bonny-G--Fe-Cu-Ni-Mn--LAMMPS--ipr1 # composition = CuFe2Mn # 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 2024-01-04 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 9.322402052e+02 9.322402052e+02 1.00 8.657672044e+02 8.657672044e+02 1.02 8.048010521e+02 8.048010521e+02 1.04 7.485931775e+02 7.485931775e+02 1.06 6.964811583e+02 6.964811583e+02 1.08 6.480825390e+02 6.480825390e+02 1.10 6.031045958e+02 6.031045958e+02 1.12 5.612346763e+02 5.612346763e+02 1.14 5.221926881e+02 5.221926881e+02 1.16 4.857288764e+02 4.857288764e+02 1.18 4.516245993e+02 4.516245993e+02 1.20 4.197114809e+02 4.197114809e+02 1.22 3.898279159e+02 3.898279159e+02 1.24 3.617800988e+02 3.617800988e+02 1.26 3.353940057e+02 3.353940057e+02 1.28 3.105760803e+02 3.105760803e+02 1.30 2.872302646e+02 2.872302646e+02 1.32 2.652556303e+02 2.652556303e+02 1.34 2.445595420e+02 2.445595420e+02 1.36 2.250835488e+02 2.250835488e+02 1.38 2.067648106e+02 2.067648106e+02 1.40 1.895256029e+02 1.895256029e+02 1.42 1.733427913e+02 1.733427913e+02 1.44 1.581986256e+02 1.581986256e+02 1.46 1.440703713e+02 1.440703713e+02 1.48 1.309222109e+02 1.309222109e+02 1.50 1.187118936e+02 1.187118936e+02 1.52 1.074001917e+02 1.074001917e+02 1.54 9.694937287e+01 9.694937287e+01 1.56 8.732068503e+01 8.732068503e+01 1.58 7.847231058e+01 7.847231058e+01 1.60 7.035641742e+01 7.035641742e+01 1.62 6.292765385e+01 6.292765385e+01 1.64 5.614132059e+01 5.614132059e+01 1.66 4.995114442e+01 4.995114442e+01 1.68 4.431213620e+01 4.431213620e+01 1.70 3.918134442e+01 3.918134442e+01 1.72 3.451648777e+01 3.451648777e+01 1.74 3.027444814e+01 3.027444814e+01 1.76 2.641332335e+01 2.641332335e+01 1.78 2.291296328e+01 2.291296328e+01 1.80 1.975574205e+01 1.975574205e+01 1.82 1.692374640e+01 1.692374640e+01 1.84 1.439896639e+01 1.439896639e+01 1.86 1.216287080e+01 1.216287080e+01 1.88 1.019534245e+01 1.019534245e+01 1.90 8.475668344e+00 8.475668344e+00 1.92 6.982953011e+00 6.982953011e+00 1.94 5.689759093e+00 5.689759093e+00 1.96 4.566057540e+00 4.566057540e+00 1.98 3.582178085e+00 3.582178085e+00 2.00 2.708552756e+00 2.708552756e+00 2.02 1.919859964e+00 1.919859964e+00 2.04 1.205681243e+00 1.205681243e+00 2.06 5.600607655e-01 5.600607655e-01 2.08 -2.267998766e-02 -2.267998766e-02 2.10 -5.473397689e-01 -5.473397689e-01 2.12 -1.017131487e+00 -1.017131487e+00 2.14 -1.434639850e+00 -1.434639850e+00 2.16 -1.802148701e+00 -1.802148701e+00 2.18 -2.121970067e+00 -2.121970067e+00 2.20 -2.396724887e+00 -2.396724887e+00 2.22 -2.629166485e+00 -2.629166485e+00 2.24 -2.822308507e+00 -2.822308507e+00 2.26 -2.980311498e+00 -2.980311498e+00 2.28 -3.107580693e+00 -3.107580693e+00 2.30 -3.208730515e+00 -3.208730515e+00 2.32 -3.288628196e+00 -3.288628196e+00 2.34 -3.352188234e+00 -3.352188234e+00 2.36 -3.404170431e+00 -3.404170431e+00 2.38 -3.446931022e+00 -3.446931022e+00 2.40 -3.480911809e+00 -3.480911809e+00 2.42 -3.506446999e+00 -3.506446999e+00 2.44 -3.523803992e+00 -3.523803992e+00 2.46 -3.533181077e+00 -3.533181077e+00 2.48 -3.535065642e+00 -3.535065642e+00 2.50 -3.530241874e+00 -3.530241874e+00 2.52 -3.519491623e+00 -3.519491623e+00 2.54 -3.503585478e+00 -3.503585478e+00 2.56 -3.483275727e+00 -3.483275727e+00 2.58 -3.459210893e+00 -3.459210893e+00 2.60 -3.431898507e+00 -3.431898507e+00 2.62 -3.401718707e+00 -3.401718707e+00 2.64 -3.369038757e+00 -3.369038757e+00 2.66 -3.334153983e+00 -3.334153983e+00 2.68 -3.297251499e+00 -3.297251499e+00 2.70 -3.258253292e+00 -3.258253292e+00 2.72 -3.217017865e+00 -3.217017865e+00 2.74 -3.173445355e+00 -3.173445355e+00 2.76 -3.127480811e+00 -3.127480811e+00 2.78 -3.079156933e+00 -3.079156933e+00 2.80 -3.028557851e+00 -3.028557851e+00 2.82 -2.975776494e+00 -2.975776494e+00 2.84 -2.920920879e+00 -2.920920879e+00 2.86 -2.864156199e+00 -2.864156199e+00 2.88 -2.805590897e+00 -2.805590897e+00 2.90 -2.745136547e+00 -2.745136547e+00 2.92 -2.682676796e+00 -2.682676796e+00 2.94 -2.618088744e+00 -2.618088744e+00 2.96 -2.551241007e+00 -2.551241007e+00 2.98 -2.481995811e+00 -2.481995811e+00 3.00 -2.410238075e+00 -2.410238075e+00 3.02 -2.336114340e+00 -2.336114340e+00 3.04 -2.259920535e+00 -2.259920535e+00 3.06 -2.181955245e+00 -2.181955245e+00 3.08 -2.102518586e+00 -2.102518586e+00 3.10 -2.021941519e+00 -2.021941519e+00 3.12 -1.940635338e+00 -1.940635338e+00 3.14 -1.859031130e+00 -1.859031130e+00 3.16 -1.777562925e+00 -1.777562925e+00 3.18 -1.696669042e+00 -1.696669042e+00 3.20 -1.616794416e+00 -1.616794416e+00 3.22 -1.538401733e+00 -1.538401733e+00 3.24 -1.462034535e+00 -1.462034535e+00 3.26 -1.388278668e+00 -1.388278668e+00 3.28 -1.317729474e+00 -1.317729474e+00 3.30 -1.250987859e+00 -1.250987859e+00 3.32 -1.188653775e+00 -1.188653775e+00 3.34 -1.131085006e+00 -1.131085006e+00 3.36 -1.078142919e+00 -1.078142919e+00 3.38 -1.029611387e+00 -1.029611387e+00 3.40 -9.852189765e-01 -9.852189765e-01 3.42 -9.446623499e-01 -9.446623499e-01 3.44 -9.076311558e-01 -9.076311558e-01 3.46 -8.738073996e-01 -8.738073996e-01 3.48 -8.428670234e-01 -8.428670234e-01 3.50 -8.144955684e-01 -8.144955684e-01 3.52 -7.883801435e-01 -7.883801435e-01 3.54 -7.642011393e-01 -7.642011393e-01 3.56 -7.416313793e-01 -7.416313793e-01 3.58 -7.203391837e-01 -7.203391837e-01 3.60 -7.000033221e-01 -7.000033221e-01 3.62 -6.802989376e-01 -6.802989376e-01 3.64 -6.608907948e-01 -6.608907948e-01 3.66 -6.414864078e-01 -6.414864078e-01 3.68 -6.220623535e-01 -6.220623535e-01 3.70 -6.026870207e-01 -6.026870207e-01 3.72 -5.834239601e-01 -5.834239601e-01 3.74 -5.643316597e-01 -5.643316597e-01 3.76 -5.454637181e-01 -5.454637181e-01 3.78 -5.268680216e-01 -5.268680216e-01 3.80 -5.085875021e-01 -5.085875021e-01 3.82 -4.906636685e-01 -4.906636685e-01 3.84 -4.731637923e-01 -4.731637923e-01 3.86 -4.561625964e-01 -4.561625964e-01 3.88 -4.397302859e-01 -4.397302859e-01 3.90 -4.239308668e-01 -4.239308668e-01 3.92 -4.088224622e-01 -4.088224622e-01 3.94 -3.944600062e-01 -3.944600062e-01 3.96 -3.808868646e-01 -3.808868646e-01 3.98 -3.681450759e-01 -3.681450759e-01 4.00 -3.561627840e-01 -3.561627840e-01 4.02 -3.449508709e-01 -3.449508709e-01 4.04 -3.345243014e-01 -3.345243014e-01 4.06 -3.248788506e-01 -3.248788506e-01 4.08 -3.158948921e-01 -3.158948921e-01 4.10 -3.073718587e-01 -3.073718587e-01 4.12 -2.992026687e-01 -2.992026687e-01 4.14 -2.913265087e-01 -2.913265087e-01 4.16 -2.836961660e-01 -2.836961660e-01 4.18 -2.762599665e-01 -2.762599665e-01 4.20 -2.689389659e-01 -2.689389659e-01 4.22 -2.616631117e-01 -2.616631117e-01 4.24 -2.544432200e-01 -2.544432200e-01 4.26 -2.473009695e-01 -2.473009695e-01 4.28 -2.402545902e-01 -2.402545902e-01 4.30 -2.333191608e-01 -2.333191608e-01 4.32 -2.264306537e-01 -2.264306537e-01 4.34 -2.195926679e-01 -2.195926679e-01 4.36 -2.128824073e-01 -2.128824073e-01 4.38 -2.063629379e-01 -2.063629379e-01 4.40 -2.000841667e-01 -2.000841667e-01 4.42 -1.940835889e-01 -1.940835889e-01 4.44 -1.883870225e-01 -1.883870225e-01 4.46 -1.830095153e-01 -1.830095153e-01 4.48 -1.779941448e-01 -1.779941448e-01 4.50 -1.733708323e-01 -1.733708323e-01 4.52 -1.690013640e-01 -1.690013640e-01 4.54 -1.647636542e-01 -1.647636542e-01 4.56 -1.605583413e-01 -1.605583413e-01 4.58 -1.563059212e-01 -1.563059212e-01 4.60 -1.519437968e-01 -1.519437968e-01 4.62 -1.474242841e-01 -1.474242841e-01 4.64 -1.427124607e-01 -1.427124607e-01 4.66 -1.377838268e-01 -1.377838268e-01 4.68 -1.326224762e-01 -1.326224762e-01 4.70 -1.272194710e-01 -1.272194710e-01 4.72 -1.215710027e-01 -1.215710027e-01 4.74 -1.156482495e-01 -1.156482495e-01 4.76 -1.094915294e-01 -1.094915294e-01 4.78 -1.031736758e-01 -1.031736758e-01 4.80 -9.675742129e-02 -9.675742129e-02 4.82 -9.029699385e-02 -9.029699385e-02 4.84 -8.383955848e-02 -8.383955848e-02 4.86 -7.742677255e-02 -7.742677255e-02 4.88 -7.109620593e-02 -7.109620593e-02 4.90 -6.488260184e-02 -6.488260184e-02 4.92 -5.881895825e-02 -5.881895825e-02 4.94 -5.293739508e-02 -5.293739508e-02 4.96 -4.726976007e-02 -4.726976007e-02 4.98 -4.184791960e-02 -4.184791960e-02 5.00 -3.670368396e-02 -3.670368396e-02 5.02 -3.186832186e-02 -3.186832186e-02 5.04 -2.736967693e-02 -2.736967693e-02 5.06 -2.322883690e-02 -2.322883690e-02 5.08 -1.946236671e-02 -1.946236671e-02 5.10 -1.608135391e-02 -1.608135391e-02 5.12 -1.309010896e-02 -1.309010896e-02 5.14 -1.048523801e-02 -1.048523801e-02 5.16 -8.255253106e-03 -8.255253106e-03 5.18 -6.380805488e-03 -6.380805488e-03 5.20 -4.835530449e-03 -4.835530449e-03 5.22 -3.587399510e-03 -3.587399510e-03 5.24 -2.600407939e-03 -2.600407939e-03 5.26 -1.836396049e-03 -1.836396049e-03 5.28 -1.257900812e-03 -1.257900812e-03 5.30 -8.317088843e-04 -8.317088843e-04 5.32 -5.275037325e-04 -5.275037325e-04 5.34 -3.181588857e-04 -3.181588857e-04 5.36 -1.802190277e-04 -1.802190277e-04 5.38 -9.406509069e-05 -9.406509069e-05 5.40 -4.382995808e-05 -4.382995808e-05 5.42 -1.713785691e-05 -1.713785691e-05 5.44 -4.735860899e-06 -4.735860899e-06 5.46 -7.454043370e-08 -7.454043370e-08 5.48 1.119360912e-06 1.119360912e-06 5.50 1.249397583e-06 1.249397583e-06 5.52 1.250000000e-06 1.250000000e-06 5.54 1.250000000e-06 1.250000000e-06 5.56 1.250000000e-06 1.250000000e-06 5.58 1.250000000e-06 1.250000000e-06 5.60 1.250000000e-06 1.250000000e-06 5.62 1.250000000e-06 1.250000000e-06 5.64 1.250000000e-06 1.250000000e-06 5.66 1.250000000e-06 1.250000000e-06 5.68 1.250000000e-06 1.250000000e-06 5.70 1.250000000e-06 1.250000000e-06 5.72 1.250000000e-06 1.250000000e-06 5.74 1.250000000e-06 1.250000000e-06 5.76 1.250000000e-06 1.250000000e-06 5.78 1.250000000e-06 1.250000000e-06 5.80 1.250000000e-06 1.250000000e-06 5.82 1.250000000e-06 1.250000000e-06 5.84 1.250000000e-06 1.250000000e-06 5.86 1.250000000e-06 1.250000000e-06 5.88 1.250000000e-06 1.250000000e-06 5.90 1.250000000e-06 1.250000000e-06 5.92 1.250000000e-06 1.250000000e-06 5.94 1.250000000e-06 1.250000000e-06 5.96 1.250000000e-06 1.250000000e-06 5.98 1.250000000e-06 1.250000000e-06 6.00 1.250000000e-06 1.250000000e-06