# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Ti-Ni # implementation = 2025--Sharifi-H--Cu-Ti-Ni--LAMMPS--ipr1 # composition = CuNi2Ti # 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 6.154159646e+02 6.154159646e+02 1.00 5.971070036e+02 5.971070036e+02 1.02 5.764609740e+02 5.764609740e+02 1.04 5.536706193e+02 5.536706193e+02 1.06 5.290622661e+02 5.290622661e+02 1.08 5.030312161e+02 5.030312161e+02 1.10 4.759962738e+02 4.759962738e+02 1.12 4.483687974e+02 4.483687974e+02 1.14 4.205325900e+02 4.205325900e+02 1.16 3.928318219e+02 3.928318219e+02 1.18 3.655647745e+02 3.655647745e+02 1.20 3.389817210e+02 3.389817210e+02 1.22 3.132856745e+02 3.132856745e+02 1.24 2.886350109e+02 2.886350109e+02 1.26 2.651472610e+02 2.651472610e+02 1.28 2.429035388e+02 2.429035388e+02 1.30 2.219532110e+02 2.219532110e+02 1.32 2.023185573e+02 2.023185573e+02 1.34 1.839992285e+02 1.839992285e+02 1.36 1.669763862e+02 1.669763862e+02 1.38 1.512164657e+02 1.512164657e+02 1.40 1.366745205e+02 1.366745205e+02 1.42 1.232971470e+02 1.232971470e+02 1.44 1.110250021e+02 1.110250021e+02 1.46 9.979493133e+01 9.979493133e+01 1.48 8.954174318e+01 8.954174318e+01 1.50 8.019966071e+01 8.019966071e+01 1.52 7.170348705e+01 7.170348705e+01 1.54 6.398952025e+01 6.398952025e+01 1.56 5.699625078e+01 5.699625078e+01 1.58 5.066487495e+01 5.066487495e+01 1.60 4.493965179e+01 4.493965179e+01 1.62 3.976813112e+01 3.976813112e+01 1.64 3.510127597e+01 3.510127597e+01 1.66 3.089349905e+01 3.089349905e+01 1.68 2.710263269e+01 2.710263269e+01 1.70 2.368984638e+01 2.368984638e+01 1.72 2.061952498e+01 2.061952498e+01 1.74 1.785911944e+01 1.785911944e+01 1.76 1.537897265e+01 1.537897265e+01 1.78 1.315212415e+01 1.315212415e+01 1.80 1.115412222e+01 1.115412222e+01 1.82 9.362837751e+00 9.362837751e+00 1.84 7.758222695e+00 7.758222695e+00 1.86 6.322075876e+00 6.322075876e+00 1.88 5.037886266e+00 5.037886266e+00 1.90 3.890690190e+00 3.890690190e+00 1.92 2.866930466e+00 2.866930466e+00 1.94 1.954327832e+00 1.954327832e+00 1.96 1.141765028e+00 1.141765028e+00 1.98 4.191809795e-01 4.191809795e-01 2.00 -2.225255081e-01 -2.225255081e-01 2.02 -7.915833277e-01 -7.915833277e-01 2.04 -1.295429061e+00 -1.295429061e+00 2.06 -1.740779678e+00 -1.740779678e+00 2.08 -2.133697333e+00 -2.133697333e+00 2.10 -2.479640244e+00 -2.479640244e+00 2.12 -2.783525915e+00 -2.783525915e+00 2.14 -3.049787211e+00 -3.049787211e+00 2.16 -3.282417507e+00 -3.282417507e+00 2.18 -3.485010428e+00 -3.485010428e+00 2.20 -3.660795966e+00 -3.660795966e+00 2.22 -3.812677517e+00 -3.812677517e+00 2.24 -3.943263155e+00 -3.943263155e+00 2.26 -4.054893733e+00 -4.054893733e+00 2.28 -4.149668194e+00 -4.149668194e+00 2.30 -4.229396580e+00 -4.229396580e+00 2.32 -4.295538306e+00 -4.295538306e+00 2.34 -4.349395367e+00 -4.349395367e+00 2.36 -4.392153284e+00 -4.392153284e+00 2.38 -4.424891176e+00 -4.424891176e+00 2.40 -4.448590981e+00 -4.448590981e+00 2.42 -4.464145075e+00 -4.464145075e+00 2.44 -4.472302701e+00 -4.472302701e+00 2.46 -4.473649248e+00 -4.473649248e+00 2.48 -4.468720816e+00 -4.468720816e+00 2.50 -4.458018021e+00 -4.458018021e+00 2.52 -4.442008433e+00 -4.442008433e+00 2.54 -4.421128832e+00 -4.421128832e+00 2.56 -4.395787294e+00 -4.395787294e+00 2.58 -4.366365137e+00 -4.366365137e+00 2.60 -4.333218723e+00 -4.333218723e+00 2.62 -4.296681126e+00 -4.296681126e+00 2.64 -4.257063696e+00 -4.257063696e+00 2.66 -4.214657500e+00 -4.214657500e+00 2.68 -4.169734674e+00 -4.169734674e+00 2.70 -4.122549679e+00 -4.122549679e+00 2.72 -4.073340467e+00 -4.073340467e+00 2.74 -4.022329572e+00 -4.022329572e+00 2.76 -3.969725121e+00 -3.969725121e+00 2.78 -3.915721776e+00 -3.915721776e+00 2.80 -3.860501599e+00 -3.860501599e+00 2.82 -3.804234861e+00 -3.804234861e+00 2.84 -3.747080785e+00 -3.747080785e+00 2.86 -3.689188231e+00 -3.689188231e+00 2.88 -3.630696340e+00 -3.630696340e+00 2.90 -3.571735120e+00 -3.571735120e+00 2.92 -3.512426001e+00 -3.512426001e+00 2.94 -3.452882351e+00 -3.452882351e+00 2.96 -3.393209956e+00 -3.393209956e+00 2.98 -3.333507471e+00 -3.333507471e+00 3.00 -3.273866845e+00 -3.273866845e+00 3.02 -3.214373709e+00 -3.214373709e+00 3.04 -3.155107748e+00 -3.155107748e+00 3.06 -3.096143031e+00 -3.096143031e+00 3.08 -3.037548329e+00 -3.037548329e+00 3.10 -2.979387403e+00 -2.979387403e+00 3.12 -2.921719264e+00 -2.921719264e+00 3.14 -2.864598421e+00 -2.864598421e+00 3.16 -2.808075102e+00 -2.808075102e+00 3.18 -2.752195456e+00 -2.752195456e+00 3.20 -2.697001744e+00 -2.697001744e+00 3.22 -2.642532505e+00 -2.642532505e+00 3.24 -2.588822714e+00 -2.588822714e+00 3.26 -2.535903923e+00 -2.535903923e+00 3.28 -2.483804392e+00 -2.483804392e+00 3.30 -2.432549204e+00 -2.432549204e+00 3.32 -2.382160376e+00 -2.382160376e+00 3.34 -2.332656964e+00 -2.332656964e+00 3.36 -2.284055153e+00 -2.284055153e+00 3.38 -2.236368357e+00 -2.236368357e+00 3.40 -2.189607305e+00 -2.189607305e+00 3.42 -2.143780140e+00 -2.143780140e+00 3.44 -2.098892508e+00 -2.098892508e+00 3.46 -2.054947671e+00 -2.054947671e+00 3.48 -2.011946608e+00 -2.011946608e+00 3.50 -1.969888140e+00 -1.969888140e+00 3.52 -1.928769056e+00 -1.928769056e+00 3.54 -1.888584254e+00 -1.888584254e+00 3.56 -1.849326882e+00 -1.849326882e+00 3.58 -1.810988485e+00 -1.810988485e+00 3.60 -1.773559150e+00 -1.773559150e+00 3.62 -1.737027630e+00 -1.737027630e+00 3.64 -1.701381460e+00 -1.701381460e+00 3.66 -1.666607022e+00 -1.666607022e+00 3.68 -1.632689581e+00 -1.632689581e+00 3.70 -1.599613259e+00 -1.599613259e+00 3.72 -1.567360954e+00 -1.567360954e+00 3.74 -1.535914204e+00 -1.535914204e+00 3.76 -1.505253000e+00 -1.505253000e+00 3.78 -1.475355577e+00 -1.475355577e+00 3.80 -1.446198209e+00 -1.446198209e+00 3.82 -1.417755047e+00 -1.417755047e+00 3.84 -1.389998037e+00 -1.389998037e+00 3.86 -1.362896977e+00 -1.362896977e+00 3.88 -1.336419729e+00 -1.336419729e+00 3.90 -1.310532614e+00 -1.310532614e+00 3.92 -1.285200988e+00 -1.285200988e+00 3.94 -1.260389974e+00 -1.260389974e+00 3.96 -1.236065299e+00 -1.236065299e+00 3.98 -1.212194173e+00 -1.212194173e+00 4.00 -1.188746137e+00 -1.188746137e+00 4.02 -1.165693797e+00 -1.165693797e+00 4.04 -1.143013397e+00 -1.143013397e+00 4.06 -1.120685166e+00 -1.120685166e+00 4.08 -1.098693437e+00 -1.098693437e+00 4.10 -1.077026535e+00 -1.077026535e+00 4.12 -1.055676461e+00 -1.055676461e+00 4.14 -1.034638410e+00 -1.034638410e+00 4.16 -1.013910193e+00 -1.013910193e+00 4.18 -9.934916024e-01 -9.934916024e-01 4.20 -9.733837814e-01 -9.733837814e-01 4.22 -9.535886418e-01 -9.535886418e-01 4.24 -9.341083635e-01 -9.341083635e-01 4.26 -9.149299534e-01 -9.149299534e-01 4.28 -8.957489496e-01 -8.957489496e-01 4.30 -8.757328669e-01 -8.757328669e-01 4.32 -8.546849763e-01 -8.546849763e-01 4.34 -8.360351067e-01 -8.360351067e-01 4.36 -8.185631739e-01 -8.185631739e-01 4.38 -8.014097538e-01 -8.014097538e-01 4.40 -7.845722199e-01 -7.845722199e-01 4.42 -7.680476028e-01 -7.680476028e-01 4.44 -7.518326638e-01 -7.518326638e-01 4.46 -7.359239555e-01 -7.359239555e-01 4.48 -7.203178722e-01 -7.203178722e-01 4.50 -7.050106871e-01 -7.050106871e-01 4.52 -6.899985804e-01 -6.899985804e-01 4.54 -6.752776608e-01 -6.752776608e-01 4.56 -6.608439800e-01 -6.608439800e-01 4.58 -6.466935447e-01 -6.466935447e-01 4.60 -6.328223260e-01 -6.328223260e-01 4.62 -6.192262667e-01 -6.192262667e-01 4.64 -6.059012879e-01 -6.059012879e-01 4.66 -5.928432949e-01 -5.928432949e-01 4.68 -5.800481829e-01 -5.800481829e-01 4.70 -5.675118413e-01 -5.675118413e-01 4.72 -5.552301589e-01 -5.552301589e-01 4.74 -5.431990280e-01 -5.431990280e-01 4.76 -5.314143486e-01 -5.314143486e-01 4.78 -5.198720318e-01 -5.198720318e-01 4.80 -5.085680036e-01 -5.085680036e-01 4.82 -4.974982083e-01 -4.974982083e-01 4.84 -4.866586112e-01 -4.866586112e-01 4.86 -4.760452017e-01 -4.760452017e-01 4.88 -4.656539959e-01 -4.656539959e-01 4.90 -4.554810390e-01 -4.554810390e-01 4.92 -4.447934101e-01 -4.447934101e-01 4.94 -4.242111845e-01 -4.242111845e-01 4.96 -3.664881988e-01 -3.664881988e-01 4.98 -2.195469017e-01 -2.195469017e-01 5.00 -1.818411214e-22 -1.819227436e-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