# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Tramontina-D-R-Deluigi-O-R-Pinzon-R-et-al--Fe-Cu-Ni # implementation = 2023--Tramontina-D-R--Fe-Cu-Ni--LAMMPS--ipr1 # composition = CuFeNi2 # 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 2023-06-29 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 nan nan 1.00 5.064374286e+02 5.064374286e+02 1.02 4.619118733e+02 4.619118733e+02 1.04 4.220997958e+02 4.220997958e+02 1.06 3.864385618e+02 3.864385618e+02 1.08 3.543770683e+02 3.543770683e+02 1.10 3.254013775e+02 3.254013775e+02 1.12 2.990656603e+02 2.990656603e+02 1.14 2.750016722e+02 2.750016722e+02 1.16 2.529195525e+02 2.529195525e+02 1.18 2.326527647e+02 2.326527647e+02 1.20 2.141235296e+02 2.141235296e+02 1.22 1.972506681e+02 1.972506681e+02 1.24 1.818905382e+02 1.818905382e+02 1.26 1.678580209e+02 1.678580209e+02 1.28 1.548107602e+02 1.548107602e+02 1.30 1.425597461e+02 1.425597461e+02 1.32 1.310517017e+02 1.310517017e+02 1.34 1.202120098e+02 1.202120098e+02 1.36 1.100071779e+02 1.100071779e+02 1.38 1.004980288e+02 1.004980288e+02 1.40 9.172900341e+01 9.172900341e+01 1.42 8.351295939e+01 8.351295939e+01 1.44 7.577870958e+01 7.577870958e+01 1.46 6.853826085e+01 6.853826085e+01 1.48 6.180528234e+01 6.180528234e+01 1.50 5.559178537e+01 5.559178537e+01 1.52 4.989746528e+01 4.989746528e+01 1.54 4.469136900e+01 4.469136900e+01 1.56 3.993664286e+01 3.993664286e+01 1.58 3.559673235e+01 3.559673235e+01 1.60 3.163635042e+01 3.163635042e+01 1.62 2.801978547e+01 2.801978547e+01 1.64 2.471253949e+01 2.471253949e+01 1.66 2.169637780e+01 2.169637780e+01 1.68 1.896429341e+01 1.896429341e+01 1.70 1.650915797e+01 1.650915797e+01 1.72 1.431978845e+01 1.431978845e+01 1.74 1.237780257e+01 1.237780257e+01 1.76 1.065795202e+01 1.065795202e+01 1.78 9.127648193e+00 9.127648193e+00 1.80 7.754096388e+00 7.754096388e+00 1.82 6.508775858e+00 6.508775858e+00 1.84 5.376962632e+00 5.376962632e+00 1.86 4.347902077e+00 4.347902077e+00 1.88 3.412776380e+00 3.412776380e+00 1.90 2.561717558e+00 2.561717558e+00 1.92 1.785141077e+00 1.785141077e+00 1.94 1.080130836e+00 1.080130836e+00 1.96 4.460798298e-01 4.460798298e-01 1.98 -1.193775741e-01 -1.193775741e-01 2.00 -6.206663362e-01 -6.206663362e-01 2.02 -1.063169504e+00 -1.063169504e+00 2.04 -1.454750593e+00 -1.454750593e+00 2.06 -1.801859879e+00 -1.801859879e+00 2.08 -2.108137820e+00 -2.108137820e+00 2.10 -2.376642012e+00 -2.376642012e+00 2.12 -2.611299857e+00 -2.611299857e+00 2.14 -2.816741242e+00 -2.816741242e+00 2.16 -2.997569846e+00 -2.997569846e+00 2.18 -3.158326809e+00 -3.158326809e+00 2.20 -3.303513044e+00 -3.303513044e+00 2.22 -3.436766690e+00 -3.436766690e+00 2.24 -3.558335386e+00 -3.558335386e+00 2.26 -3.667446669e+00 -3.667446669e+00 2.28 -3.763215231e+00 -3.763215231e+00 2.30 -3.845020206e+00 -3.845020206e+00 2.32 -3.913104665e+00 -3.913104665e+00 2.34 -3.967788867e+00 -3.967788867e+00 2.36 -4.009005602e+00 -4.009005602e+00 2.38 -4.037367952e+00 -4.037367952e+00 2.40 -4.054227730e+00 -4.054227730e+00 2.42 -4.060641603e+00 -4.060641603e+00 2.44 -4.057814614e+00 -4.057814614e+00 2.46 -4.047058380e+00 -4.047058380e+00 2.48 -4.029672870e+00 -4.029672870e+00 2.50 -4.006945304e+00 -4.006945304e+00 2.52 -3.979965817e+00 -3.979965817e+00 2.54 -3.948970978e+00 -3.948970978e+00 2.56 -3.913916474e+00 -3.913916474e+00 2.58 -3.874693659e+00 -3.874693659e+00 2.60 -3.831121984e+00 -3.831121984e+00 2.62 -3.782941317e+00 -3.782941317e+00 2.64 -3.730595892e+00 -3.730595892e+00 2.66 -3.675409415e+00 -3.675409415e+00 2.68 -3.617555185e+00 -3.617555185e+00 2.70 -3.557248077e+00 -3.557248077e+00 2.72 -3.494738432e+00 -3.494738432e+00 2.74 -3.430302019e+00 -3.430302019e+00 2.76 -3.364262640e+00 -3.364262640e+00 2.78 -3.296967572e+00 -3.296967572e+00 2.80 -3.228783438e+00 -3.228783438e+00 2.82 -3.160092992e+00 -3.160092992e+00 2.84 -3.091291295e+00 -3.091291295e+00 2.86 -3.022782158e+00 -3.022782158e+00 2.88 -2.954974172e+00 -2.954974172e+00 2.90 -2.888190939e+00 -2.888190939e+00 2.92 -2.822607177e+00 -2.822607177e+00 2.94 -2.758337477e+00 -2.758337477e+00 2.96 -2.694981812e+00 -2.694981812e+00 2.98 -2.632454106e+00 -2.632454106e+00 3.00 -2.570784103e+00 -2.570784103e+00 3.02 -2.509983183e+00 -2.509983183e+00 3.04 -2.450022849e+00 -2.450022849e+00 3.06 -2.390857164e+00 -2.390857164e+00 3.08 -2.332429284e+00 -2.332429284e+00 3.10 -2.274672333e+00 -2.274672333e+00 3.12 -2.217526502e+00 -2.217526502e+00 3.14 -2.160927002e+00 -2.160927002e+00 3.16 -2.104858825e+00 -2.104858825e+00 3.18 -2.049626460e+00 -2.049626460e+00 3.20 -1.995259940e+00 -1.995259940e+00 3.22 -1.941738346e+00 -1.941738346e+00 3.24 -1.889046944e+00 -1.889046944e+00 3.26 -1.837177580e+00 -1.837177580e+00 3.28 -1.786128519e+00 -1.786128519e+00 3.30 -1.735899258e+00 -1.735899258e+00 3.32 -1.686505229e+00 -1.686505229e+00 3.34 -1.637994509e+00 -1.637994509e+00 3.36 -1.590416464e+00 -1.590416464e+00 3.38 -1.543817326e+00 -1.543817326e+00 3.40 -1.498239673e+00 -1.498239673e+00 3.42 -1.453723874e+00 -1.453723874e+00 3.44 -1.410308338e+00 -1.410308338e+00 3.46 -1.368029686e+00 -1.368029686e+00 3.48 -1.326922217e+00 -1.326922217e+00 3.50 -1.287017809e+00 -1.287017809e+00 3.52 -1.248336462e+00 -1.248336462e+00 3.54 -1.210857164e+00 -1.210857164e+00 3.56 -1.174546688e+00 -1.174546688e+00 3.58 -1.139368848e+00 -1.139368848e+00 3.60 -1.105284486e+00 -1.105284486e+00 3.62 -1.072252396e+00 -1.072252396e+00 3.64 -1.040229430e+00 -1.040229430e+00 3.66 -1.009173960e+00 -1.009173960e+00 3.68 -9.790541220e-01 -9.790541220e-01 3.70 -9.498386033e-01 -9.498386033e-01 3.72 -9.214961699e-01 -9.214961699e-01 3.74 -8.939912194e-01 -8.939912194e-01 3.76 -8.672833241e-01 -8.672833241e-01 3.78 -8.413316160e-01 -8.413316160e-01 3.80 -8.160937560e-01 -8.160937560e-01 3.82 -7.915269257e-01 -7.915269257e-01 3.84 -7.675878174e-01 -7.675878174e-01 3.86 -7.442329359e-01 -7.442329359e-01 3.88 -7.214182968e-01 -7.214182968e-01 3.90 -6.990993651e-01 -6.990993651e-01 3.92 -6.772319403e-01 -6.772319403e-01 3.94 -6.557735933e-01 -6.557735933e-01 3.96 -6.346779575e-01 -6.346779575e-01 3.98 -6.139047971e-01 -6.139047971e-01 4.00 -5.934122741e-01 -5.934122741e-01 4.02 -5.731679257e-01 -5.731679257e-01 4.04 -5.531913645e-01 -5.531913645e-01 4.06 -5.335191497e-01 -5.335191497e-01 4.08 -5.141633432e-01 -5.141633432e-01 4.10 -4.951809229e-01 -4.951809229e-01 4.12 -4.765979021e-01 -4.765979021e-01 4.14 -4.584252072e-01 -4.584252072e-01 4.16 -4.406381657e-01 -4.406381657e-01 4.18 -4.230031830e-01 -4.230031830e-01 4.20 -4.055024996e-01 -4.055024996e-01 4.22 -3.881212257e-01 -3.881212257e-01 4.24 -3.708597980e-01 -3.708597980e-01 4.26 -3.537401809e-01 -3.537401809e-01 4.28 -3.368068015e-01 -3.368068015e-01 4.30 -3.201031379e-01 -3.201031379e-01 4.32 -3.036644000e-01 -3.036644000e-01 4.34 -2.875074939e-01 -2.875074939e-01 4.36 -2.716491569e-01 -2.716491569e-01 4.38 -2.561057838e-01 -2.561057838e-01 4.40 -2.409023457e-01 -2.409023457e-01 4.42 -2.260704416e-01 -2.260704416e-01 4.44 -2.116410305e-01 -2.116410305e-01 4.46 -1.976441135e-01 -1.976441135e-01 4.48 -1.841071805e-01 -1.841071805e-01 4.50 -1.710537323e-01 -1.710537323e-01 4.52 -1.585040327e-01 -1.585040327e-01 4.54 -1.464406304e-01 -1.464406304e-01 4.56 -1.347765524e-01 -1.347765524e-01 4.58 -1.235451553e-01 -1.235451553e-01 4.60 -1.133720750e-01 -1.133720750e-01 4.62 -1.040115643e-01 -1.040115643e-01 4.64 -9.375495211e-02 -9.375495211e-02 4.66 -8.185758594e-02 -8.185758594e-02 4.68 -6.909564004e-02 -6.909564004e-02 4.70 -5.721739201e-02 -5.721739201e-02 4.72 -4.718419186e-02 -4.718419186e-02 4.74 -3.935822811e-02 -3.935822811e-02 4.76 -3.376964272e-02 -3.376964272e-02 4.78 -3.032896433e-02 -3.032896433e-02 4.80 -2.869731013e-02 -2.869731013e-02 4.82 -2.742425471e-02 -2.742425471e-02 4.84 -2.629158162e-02 -2.629158162e-02 4.86 -2.528736523e-02 -2.528736523e-02 4.88 -2.439965634e-02 -2.439965634e-02 4.90 -2.361527532e-02 -2.361527532e-02 4.92 -2.291902375e-02 -2.291902375e-02 4.94 -2.229523073e-02 -2.229523073e-02 4.96 -2.173357500e-02 -2.173357500e-02 4.98 -2.122416780e-02 -2.122416780e-02 5.00 -2.075745960e-02 -2.075745960e-02 5.02 -2.032604829e-02 -2.032604829e-02 5.04 -1.993064392e-02 -1.993064392e-02 5.06 -1.957377318e-02 -1.957377318e-02 5.08 -1.925756483e-02 -1.925756483e-02 5.10 -1.898344941e-02 -1.898344941e-02 5.12 -1.875175148e-02 -1.875175148e-02 5.14 -1.856162725e-02 -1.856162725e-02 5.16 -1.841064911e-02 -1.841064911e-02 5.18 -1.829490998e-02 -1.829490998e-02 5.20 -1.820963509e-02 -1.820963509e-02 5.22 -1.815134536e-02 -1.815134536e-02 5.24 -1.811643397e-02 -1.811643397e-02 5.26 -1.810080928e-02 -1.810080928e-02 5.28 -1.810001942e-02 -1.810001942e-02 5.30 -1.810979655e-02 -1.810979655e-02 5.32 -1.812619380e-02 -1.812619380e-02 5.34 -1.814570770e-02 -1.814570770e-02 5.36 -1.816568048e-02 -1.816568048e-02 5.38 -1.818399779e-02 -1.818399779e-02 5.40 -1.819929043e-02 -1.819929043e-02 5.42 -1.821087474e-02 -1.821087474e-02 5.44 -1.821862989e-02 -1.821862989e-02 5.46 -1.822293657e-02 -1.822293657e-02 5.48 -1.822462310e-02 -1.822462310e-02 5.50 -1.822485849e-02 -1.822485849e-02 5.52 -1.822485850e-02 -1.822485850e-02 5.54 -1.822485850e-02 -1.822485850e-02 5.56 -1.822485850e-02 -1.822485850e-02 5.58 -1.822485850e-02 -1.822485850e-02 5.60 -1.822485850e-02 -1.822485850e-02 5.62 -1.822485850e-02 -1.822485850e-02 5.64 -1.822485850e-02 -1.822485850e-02 5.66 -1.822485850e-02 -1.822485850e-02 5.68 -1.822485850e-02 -1.822485850e-02 5.70 -1.822485850e-02 -1.822485850e-02 5.72 -1.822485850e-02 -1.822485850e-02 5.74 -1.822485850e-02 -1.822485850e-02 5.76 -1.822485850e-02 -1.822485850e-02 5.78 -1.822485850e-02 -1.822485850e-02 5.80 -1.822485850e-02 -1.822485850e-02 5.82 -1.822485850e-02 -1.822485850e-02 5.84 -1.822485850e-02 -1.822485850e-02 5.86 -1.822485850e-02 -1.822485850e-02 5.88 -1.822485850e-02 -1.822485850e-02 5.90 -1.822485850e-02 -1.822485850e-02 5.92 -1.822485850e-02 -1.822485850e-02 5.94 -1.822485850e-02 -1.822485850e-02 5.96 -1.822485850e-02 -1.822485850e-02 5.98 -1.822485850e-02 -1.822485850e-02 6.00 -1.822485850e-02 -1.822485850e-02