# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--LAMMPS--ipr1 # composition = FeNi2Ti # 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 2024-03-01 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 nan nan 1.00 nan nan 1.02 -2.936742164e+02 -2.936742164e+02 1.04 -2.769403483e+02 -2.769403483e+02 1.06 -2.616337980e+02 -2.616337980e+02 1.08 -2.476650158e+02 -2.476650158e+02 1.10 -2.350675189e+02 -2.350675189e+02 1.12 -2.237384478e+02 -2.237384478e+02 1.14 -2.132298390e+02 -2.132298390e+02 1.16 -2.030883680e+02 -2.030883680e+02 1.18 -1.930832523e+02 -1.930832523e+02 1.20 -1.831135388e+02 -1.831135388e+02 1.22 -1.733871571e+02 -1.733871571e+02 1.24 -1.643958152e+02 -1.643958152e+02 1.26 -1.563708265e+02 -1.563708265e+02 1.28 -1.491142677e+02 -1.491142677e+02 1.30 -1.423931986e+02 -1.423931986e+02 1.32 -1.362001735e+02 -1.362001735e+02 1.34 -1.305700296e+02 -1.305700296e+02 1.36 -1.253881377e+02 -1.253881377e+02 1.38 -1.204531713e+02 -1.204531713e+02 1.40 -1.156213652e+02 -1.156213652e+02 1.42 -1.108596290e+02 -1.108596290e+02 1.44 -1.061738252e+02 -1.061738252e+02 1.46 -1.015295700e+02 -1.015295700e+02 1.48 -9.685641809e+01 -9.685641809e+01 1.50 -9.208570452e+01 -9.208570452e+01 1.52 -8.717221997e+01 -8.717221997e+01 1.54 -8.211819488e+01 -8.211819488e+01 1.56 -7.698220716e+01 -7.698220716e+01 1.58 -7.188241781e+01 -7.188241781e+01 1.60 -6.696448387e+01 -6.696448387e+01 1.62 -6.230930428e+01 -6.230930428e+01 1.64 -5.788777808e+01 -5.788777808e+01 1.66 -5.362596207e+01 -5.362596207e+01 1.68 -4.946282532e+01 -4.946282532e+01 1.70 -4.537413956e+01 -4.537413956e+01 1.72 -4.135803273e+01 -4.135803273e+01 1.74 -3.741383851e+01 -3.741383851e+01 1.76 -3.357257885e+01 -3.357257885e+01 1.78 -2.988775436e+01 -2.988775436e+01 1.80 -2.641830895e+01 -2.641830895e+01 1.82 -2.321472488e+01 -2.321472488e+01 1.84 -2.029364966e+01 -2.029364966e+01 1.86 -1.762547987e+01 -1.762547987e+01 1.88 -1.515978065e+01 -1.515978065e+01 1.90 -1.285584634e+01 -1.285584634e+01 1.92 -1.072857442e+01 -1.072857442e+01 1.94 -8.894307146e+00 -8.894307146e+00 1.96 -7.308528856e+00 -7.308528856e+00 1.98 -5.912975644e+00 -5.912975644e+00 2.00 -4.660205184e+00 -4.660205184e+00 2.02 -3.662696079e+00 -3.662696079e+00 2.04 -3.004830115e+00 -3.004830115e+00 2.06 -2.617738149e+00 -2.617738149e+00 2.08 -2.438267597e+00 -2.438267597e+00 2.10 -2.410650902e+00 -2.410650902e+00 2.12 -2.488145992e+00 -2.488145992e+00 2.14 -2.633836463e+00 -2.633836463e+00 2.16 -2.819258837e+00 -2.819258837e+00 2.18 -3.022277757e+00 -3.022277757e+00 2.20 -3.224345200e+00 -3.224345200e+00 2.22 -3.411482787e+00 -3.411482787e+00 2.24 -3.576241816e+00 -3.576241816e+00 2.26 -3.714601289e+00 -3.714601289e+00 2.28 -3.825181939e+00 -3.825181939e+00 2.30 -3.911744417e+00 -3.911744417e+00 2.32 -3.980461072e+00 -3.980461072e+00 2.34 -4.036367752e+00 -4.036367752e+00 2.36 -4.083543810e+00 -4.083543810e+00 2.38 -4.124540025e+00 -4.124540025e+00 2.40 -4.161242976e+00 -4.161242976e+00 2.42 -4.195272102e+00 -4.195272102e+00 2.44 -4.226109175e+00 -4.226109175e+00 2.46 -4.253037960e+00 -4.253037960e+00 2.48 -4.275802254e+00 -4.275802254e+00 2.50 -4.294331887e+00 -4.294331887e+00 2.52 -4.307836606e+00 -4.307836606e+00 2.54 -4.315121916e+00 -4.315121916e+00 2.56 -4.315955005e+00 -4.315955005e+00 2.58 -4.310449258e+00 -4.310449258e+00 2.60 -4.299207967e+00 -4.299207967e+00 2.62 -4.282906981e+00 -4.282906981e+00 2.64 -4.261994941e+00 -4.261994941e+00 2.66 -4.236708133e+00 -4.236708133e+00 2.68 -4.206979997e+00 -4.206979997e+00 2.70 -4.172639711e+00 -4.172639711e+00 2.72 -4.133783619e+00 -4.133783619e+00 2.74 -4.090544275e+00 -4.090544275e+00 2.76 -4.042998170e+00 -4.042998170e+00 2.78 -3.991414877e+00 -3.991414877e+00 2.80 -3.936244948e+00 -3.936244948e+00 2.82 -3.877972493e+00 -3.877972493e+00 2.84 -3.817023727e+00 -3.817023727e+00 2.86 -3.753784773e+00 -3.753784773e+00 2.88 -3.688504662e+00 -3.688504662e+00 2.90 -3.621405848e+00 -3.621405848e+00 2.92 -3.552870198e+00 -3.552870198e+00 2.94 -3.483290012e+00 -3.483290012e+00 2.96 -3.413095122e+00 -3.413095122e+00 2.98 -3.342815683e+00 -3.342815683e+00 3.00 -3.273096689e+00 -3.273096689e+00 3.02 -3.204680886e+00 -3.204680886e+00 3.04 -3.138375986e+00 -3.138375986e+00 3.06 -3.074947000e+00 -3.074947000e+00 3.08 -3.014911863e+00 -3.014911863e+00 3.10 -2.958548336e+00 -2.958548336e+00 3.12 -2.906130923e+00 -2.906130923e+00 3.14 -2.857629349e+00 -2.857629349e+00 3.16 -2.808439798e+00 -2.808439798e+00 3.18 -2.750630345e+00 -2.750630345e+00 3.20 -2.676571274e+00 -2.676571274e+00 3.22 -2.579146562e+00 -2.579146562e+00 3.24 -2.452229268e+00 -2.452229268e+00 3.26 -2.291381771e+00 -2.291381771e+00 3.28 -2.094515459e+00 -2.094515459e+00 3.30 -1.862809759e+00 -1.862809759e+00 3.32 -1.647881772e+00 -1.647881772e+00 3.34 -1.583476964e+00 -1.583476964e+00 3.36 -1.519462761e+00 -1.519462761e+00 3.38 -1.455958215e+00 -1.455958215e+00 3.40 -1.393008940e+00 -1.393008940e+00 3.42 -1.330759566e+00 -1.330759566e+00 3.44 -1.269376043e+00 -1.269376043e+00 3.46 -1.208986994e+00 -1.208986994e+00 3.48 -1.149717606e+00 -1.149717606e+00 3.50 -1.091722131e+00 -1.091722131e+00 3.52 -1.035174613e+00 -1.035174613e+00 3.54 -9.802462692e-01 -9.802462692e-01 3.56 -9.271078101e-01 -9.271078101e-01 3.58 -8.759108205e-01 -8.759108205e-01 3.60 -8.267607494e-01 -8.267607494e-01 3.62 -7.797387586e-01 -7.797387586e-01 3.64 -7.349084626e-01 -7.349084626e-01 3.66 -6.923258539e-01 -6.923258539e-01 3.68 -6.520336463e-01 -6.520336463e-01 3.70 -6.140590276e-01 -6.140590276e-01 3.72 -5.784053409e-01 -5.784053409e-01 3.74 -5.450309999e-01 -5.450309999e-01 3.76 -5.138763297e-01 -5.138763297e-01 3.78 -4.848705319e-01 -4.848705319e-01 3.80 -4.579324766e-01 -4.579324766e-01 3.82 -4.329718742e-01 -4.329718742e-01 3.84 -4.098900715e-01 -4.098900715e-01 3.86 -3.885818195e-01 -3.885818195e-01 3.88 -3.689440712e-01 -3.689440712e-01 3.90 -3.508728154e-01 -3.508728154e-01 3.92 -3.342597636e-01 -3.342597636e-01 3.94 -3.189969345e-01 -3.189969345e-01 3.96 -3.049811868e-01 -3.049811868e-01 3.98 -2.921075269e-01 -2.921075269e-01 4.00 -2.802687764e-01 -2.802687764e-01 4.02 -2.693615676e-01 -2.693615676e-01 4.04 -2.592958292e-01 -2.592958292e-01 4.06 -2.499834150e-01 -2.499834150e-01 4.08 -2.413410748e-01 -2.413410748e-01 4.10 -2.332924045e-01 -2.332924045e-01 4.12 -2.257615997e-01 -2.257615997e-01 4.14 -2.186772576e-01 -2.186772576e-01 4.16 -2.119749751e-01 -2.119749751e-01 4.18 -2.055918917e-01 -2.055918917e-01 4.20 -1.994699933e-01 -1.994699933e-01 4.22 -1.935722458e-01 -1.935722458e-01 4.24 -1.878698085e-01 -1.878698085e-01 4.26 -1.823355481e-01 -1.823355481e-01 4.28 -1.769415476e-01 -1.769415476e-01 4.30 -1.716506634e-01 -1.716506634e-01 4.32 -1.664255321e-01 -1.664255321e-01 4.34 -1.612314733e-01 -1.612314733e-01 4.36 -1.560342774e-01 -1.560342774e-01 4.38 -1.508010426e-01 -1.508010426e-01 4.40 -1.455016093e-01 -1.455016093e-01 4.42 -1.401090988e-01 -1.401090988e-01 4.44 -1.346006538e-01 -1.346006538e-01 4.46 -1.289585628e-01 -1.289585628e-01 4.48 -1.231717471e-01 -1.231717471e-01 4.50 -1.172377200e-01 -1.172377200e-01 4.52 -1.111641308e-01 -1.111641308e-01 4.54 -1.049730284e-01 -1.049730284e-01 4.56 -9.870577318e-02 -9.870577318e-02 4.58 -9.242215910e-02 -9.242215910e-02 4.60 -8.620071696e-02 -8.620071696e-02 4.62 -8.013694211e-02 -8.013694211e-02 4.64 -7.433890621e-02 -7.433890621e-02 4.66 -6.891969854e-02 -6.891969854e-02 4.68 -6.398733036e-02 -6.398733036e-02 4.70 -5.963540616e-02 -5.963540616e-02 4.72 -5.593687049e-02 -5.593687049e-02 4.74 -5.292944571e-02 -5.292944571e-02 4.76 -5.061001592e-02 -5.061001592e-02 4.78 -4.893277592e-02 -4.893277592e-02 4.80 -4.781718486e-02 -4.781718486e-02 4.82 -4.716330858e-02 -4.716330858e-02 4.84 -4.685943497e-02 -4.685943497e-02 4.86 -4.679172774e-02 -4.679172774e-02 4.88 -4.685325353e-02 -4.685325353e-02 4.90 -4.694948756e-02 -4.694948756e-02 4.92 -4.700163426e-02 -4.700163426e-02 4.94 -4.694764904e-02 -4.694764904e-02 4.96 -4.674109479e-02 -4.674109479e-02 4.98 -4.634960275e-02 -4.634960275e-02 5.00 -4.575209156e-02 -4.575209156e-02 5.02 -4.493841755e-02 -4.493841755e-02 5.04 -4.391390820e-02 -4.391390820e-02 5.06 -4.268255793e-02 -4.268255793e-02 5.08 -4.124579962e-02 -4.124579962e-02 5.10 -3.960725004e-02 -3.960725004e-02 5.12 -3.777332234e-02 -3.777332234e-02 5.14 -3.575388511e-02 -3.575388511e-02 5.16 -3.356263216e-02 -3.356263216e-02 5.18 -3.121790582e-02 -3.121790582e-02 5.20 -2.874304484e-02 -2.874304484e-02 5.22 -2.616470860e-02 -2.616470860e-02 5.24 -2.351073550e-02 -2.351073550e-02 5.26 -2.081406296e-02 -2.081406296e-02 5.28 -1.811279505e-02 -1.811279505e-02 5.30 -1.544916615e-02 -1.544916615e-02 5.32 -1.286803561e-02 -1.286803561e-02 5.34 -1.041507363e-02 -1.041507363e-02 5.36 -8.134097672e-03 -8.134097672e-03 5.38 -6.064505096e-03 -6.064505096e-03 5.40 -4.238439930e-03 -4.238439930e-03 5.42 -2.678369752e-03 -2.678369752e-03 5.44 -1.395281851e-03 -1.395281851e-03 5.46 -3.876409627e-04 -3.876409627e-04 5.48 3.586731918e-04 3.586731918e-04 5.50 8.693272610e-04 8.693272610e-04 5.52 1.179712970e-03 1.179712970e-03 5.54 1.326781461e-03 1.326781461e-03 5.56 1.344238868e-03 1.344238868e-03 5.58 1.264081286e-03 1.264081286e-03 5.60 1.117010901e-03 1.117010901e-03 5.62 9.316100053e-04 9.316100053e-04 5.64 7.328405776e-04 7.328405776e-04 5.66 5.410816745e-04 5.410816745e-04 5.68 3.711190568e-04 3.711190568e-04 5.70 2.322297788e-04 2.322297788e-04 5.72 1.284349324e-04 1.284349324e-04 5.74 5.913882131e-05 5.913882131e-05 5.76 1.994923451e-05 1.994923451e-05 5.78 3.397612584e-06 3.397612584e-06 5.80 4.659030174e-09 4.685344829e-09 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