# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Lee-J-S-Ko-W-S-Grabowski-B--Nb-Ni-Ti # implementation = 2022--Lee-J-S--Nb-Ni-Ti--LAMMPS--ipr1 # composition = NbNi2Ti # 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 2026-08-31 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 3.384018024e+02 3.384018024e+02 1.00 3.192537470e+02 3.192537470e+02 1.02 3.011002591e+02 3.011002591e+02 1.04 2.838922101e+02 2.838922101e+02 1.06 2.675828005e+02 2.675828005e+02 1.08 2.521274538e+02 2.521274538e+02 1.10 2.374837162e+02 2.374837162e+02 1.12 2.236111600e+02 2.236111600e+02 1.14 2.104712907e+02 2.104712907e+02 1.16 1.980274593e+02 1.980274593e+02 1.18 1.862447767e+02 1.862447767e+02 1.20 1.750900333e+02 1.750900333e+02 1.22 1.645316212e+02 1.645316212e+02 1.24 1.545394600e+02 1.545394600e+02 1.26 1.450849262e+02 1.450849262e+02 1.28 1.361407851e+02 1.361407851e+02 1.30 1.276811260e+02 1.276811260e+02 1.32 1.196813005e+02 1.196813005e+02 1.34 1.121178633e+02 1.121178633e+02 1.36 1.049685154e+02 1.049685154e+02 1.38 9.821205053e+01 9.821205053e+01 1.40 9.182830310e+01 9.182830310e+01 1.42 8.579809940e+01 8.579809940e+01 1.44 8.010321035e+01 8.010321035e+01 1.46 7.472630667e+01 7.472630667e+01 1.48 6.965091608e+01 6.965091608e+01 1.50 6.486138238e+01 6.486138238e+01 1.52 6.034282647e+01 6.034282647e+01 1.54 5.608110915e+01 5.608110915e+01 1.56 5.206279556e+01 5.206279556e+01 1.58 4.827512143e+01 4.827512143e+01 1.60 4.470596066e+01 4.470596066e+01 1.62 4.134379462e+01 4.134379462e+01 1.64 3.817768277e+01 3.817768277e+01 1.66 3.519723462e+01 3.519723462e+01 1.68 3.239258310e+01 3.239258310e+01 1.70 2.975435912e+01 2.975435912e+01 1.72 2.727366729e+01 2.727366729e+01 1.74 2.494206288e+01 2.494206288e+01 1.76 2.275152975e+01 2.275152975e+01 1.78 2.069445941e+01 2.069445941e+01 1.80 1.876363105e+01 1.876363105e+01 1.82 1.695219250e+01 1.695219250e+01 1.84 1.525364208e+01 1.525364208e+01 1.86 1.366181137e+01 1.366181137e+01 1.88 1.217084875e+01 1.217084875e+01 1.90 1.077520377e+01 1.077520377e+01 1.92 9.469612200e+00 9.469612200e+00 1.94 8.249081875e+00 8.249081875e+00 1.96 7.108879180e+00 7.108879180e+00 1.98 6.044516186e+00 6.044516186e+00 2.00 5.051738400e+00 5.051738400e+00 2.02 4.126513141e+00 4.126513141e+00 2.04 3.265018432e+00 3.265018432e+00 2.06 2.463632458e+00 2.463632458e+00 2.08 1.718923538e+00 1.718923538e+00 2.10 1.027640560e+00 1.027640560e+00 2.12 3.867039079e-01 3.867039079e-01 2.14 -2.068031834e-01 -2.068031834e-01 2.16 -7.556428557e-01 -7.556428557e-01 2.18 -1.262430434e+00 -1.262430434e+00 2.20 -1.729641871e+00 -1.729641871e+00 2.22 -2.159620819e+00 -2.159620819e+00 2.24 -2.554585347e+00 -2.554585347e+00 2.26 -2.916634342e+00 -2.916634342e+00 2.28 -3.247753584e+00 -3.247753584e+00 2.30 -3.549821526e+00 -3.549821526e+00 2.32 -3.824614787e+00 -3.824614787e+00 2.34 -4.073813377e+00 -4.073813377e+00 2.36 -4.299005655e+00 -4.299005655e+00 2.38 -4.501693054e+00 -4.501693054e+00 2.40 -4.683294555e+00 -4.683294555e+00 2.42 -4.845150954e+00 -4.845150954e+00 2.44 -4.988528911e+00 -4.988528911e+00 2.46 -5.114624785e+00 -5.114624785e+00 2.48 -5.224568302e+00 -5.224568302e+00 2.50 -5.319426017e+00 -5.319426017e+00 2.52 -5.400204614e+00 -5.400204614e+00 2.54 -5.467854036e+00 -5.467854036e+00 2.56 -5.523270464e+00 -5.523270464e+00 2.58 -5.567299134e+00 -5.567299134e+00 2.60 -5.600737028e+00 -5.600737028e+00 2.62 -5.624335413e+00 -5.624335413e+00 2.64 -5.638802264e+00 -5.638802264e+00 2.66 -5.644804560e+00 -5.644804560e+00 2.68 -5.642970460e+00 -5.642970460e+00 2.70 -5.633891373e+00 -5.633891373e+00 2.72 -5.618123923e+00 -5.618123923e+00 2.74 -5.596191811e+00 -5.596191811e+00 2.76 -5.568587582e+00 -5.568587582e+00 2.78 -5.535774307e+00 -5.535774307e+00 2.80 -5.498187169e+00 -5.498187169e+00 2.82 -5.456234979e+00 -5.456234979e+00 2.84 -5.410301605e+00 -5.410301605e+00 2.86 -5.360747332e+00 -5.360747332e+00 2.88 -5.307910151e+00 -5.307910151e+00 2.90 -5.252106982e+00 -5.252106982e+00 2.92 -5.193634833e+00 -5.193634833e+00 2.94 -5.132771896e+00 -5.132771896e+00 2.96 -5.069778592e+00 -5.069778592e+00 2.98 -5.004898560e+00 -5.004898560e+00 3.00 -4.938359589e+00 -4.938359589e+00 3.02 -4.870215154e+00 -4.870215154e+00 3.04 -4.798781392e+00 -4.798781392e+00 3.06 -4.723783209e+00 -4.723783209e+00 3.08 -4.652932842e+00 -4.652932842e+00 3.10 -4.581434279e+00 -4.581434279e+00 3.12 -4.509339957e+00 -4.509339957e+00 3.14 -4.436789651e+00 -4.436789651e+00 3.16 -4.363913202e+00 -4.363913202e+00 3.18 -4.290831096e+00 -4.290831096e+00 3.20 -4.217655002e+00 -4.217655002e+00 3.22 -4.144488294e+00 -4.144488294e+00 3.24 -4.071426528e+00 -4.071426528e+00 3.26 -3.998557915e+00 -3.998557915e+00 3.28 -3.925963745e+00 -3.925963745e+00 3.30 -3.853718810e+00 -3.853718810e+00 3.32 -3.781891788e+00 -3.781891788e+00 3.34 -3.710545614e+00 -3.710545614e+00 3.36 -3.639737830e+00 -3.639737830e+00 3.38 -3.569520913e+00 -3.569520913e+00 3.40 -3.499942592e+00 -3.499942592e+00 3.42 -3.431046137e+00 -3.431046137e+00 3.44 -3.362870640e+00 -3.362870640e+00 3.46 -3.295451280e+00 -3.295451280e+00 3.48 -3.228819571e+00 -3.228819571e+00 3.50 -3.163003595e+00 -3.163003595e+00 3.52 -3.098028226e+00 -3.098028226e+00 3.54 -3.033915339e+00 -3.033915339e+00 3.56 -2.970684008e+00 -2.970684008e+00 3.58 -2.908350690e+00 -2.908350690e+00 3.60 -2.846929404e+00 -2.846929404e+00 3.62 -2.786431898e+00 -2.786431898e+00 3.64 -2.726867800e+00 -2.726867800e+00 3.66 -2.668244771e+00 -2.668244771e+00 3.68 -2.610568641e+00 -2.610568641e+00 3.70 -2.553843541e+00 -2.553843541e+00 3.72 -2.498072027e+00 -2.498072027e+00 3.74 -2.443255193e+00 -2.443255193e+00 3.76 -2.389392785e+00 -2.389392785e+00 3.78 -2.336483301e+00 -2.336483301e+00 3.80 -2.284524087e+00 -2.284524087e+00 3.82 -2.233511430e+00 -2.233511430e+00 3.84 -2.183440642e+00 -2.183440642e+00 3.86 -2.134306143e+00 -2.134306143e+00 3.88 -2.086101532e+00 -2.086101532e+00 3.90 -2.038819660e+00 -2.038819660e+00 3.92 -1.992452699e+00 -1.992452699e+00 3.94 -1.946992201e+00 -1.946992201e+00 3.96 -1.902429157e+00 -1.902429157e+00 3.98 -1.858754051e+00 -1.858754051e+00 4.00 -1.815956916e+00 -1.815956916e+00 4.02 -1.774027375e+00 -1.774027375e+00 4.04 -1.732954691e+00 -1.732954691e+00 4.06 -1.692727806e+00 -1.692727806e+00 4.08 -1.653335384e+00 -1.653335384e+00 4.10 -1.614765842e+00 -1.614765842e+00 4.12 -1.577007389e+00 -1.577007389e+00 4.14 -1.540048056e+00 -1.540048056e+00 4.16 -1.503875724e+00 -1.503875724e+00 4.18 -1.468478157e+00 -1.468478157e+00 4.20 -1.433843019e+00 -1.433843019e+00 4.22 -1.399957905e+00 -1.399957905e+00 4.24 -1.366810363e+00 -1.366810363e+00 4.26 -1.334060649e+00 -1.334060649e+00 4.28 -1.295077396e+00 -1.295077396e+00 4.30 -1.228791682e+00 -1.228791682e+00 4.32 -1.112190026e+00 -1.112190026e+00 4.34 -1.055456093e+00 -1.055456093e+00 4.36 -1.031942496e+00 -1.031942496e+00 4.38 -1.008945555e+00 -1.008945555e+00 4.40 -9.864549153e-01 -9.864549153e-01 4.42 -9.644603465e-01 -9.644603465e-01 4.44 -9.429517429e-01 -9.429517429e-01 4.46 -9.219191300e-01 -9.219191300e-01 4.48 -9.013526692e-01 -9.013526692e-01 4.50 -8.812426611e-01 -8.812426611e-01 4.52 -8.615795486e-01 -8.615795486e-01 4.54 -8.423539197e-01 -8.423539197e-01 4.56 -8.235565096e-01 -8.235565096e-01 4.58 -8.051782028e-01 -8.051782028e-01 4.60 -7.872100342e-01 -7.872100342e-01 4.62 -7.696431903e-01 -7.696431903e-01 4.64 -7.524690099e-01 -7.524690099e-01 4.66 -7.356789847e-01 -7.356789847e-01 4.68 -7.192647592e-01 -7.192647592e-01 4.70 -7.032181305e-01 -7.032181305e-01 4.72 -6.875310485e-01 -6.875310485e-01 4.74 -6.721956148e-01 -6.721956148e-01 4.76 -6.572040822e-01 -6.572040822e-01 4.78 -6.425488536e-01 -6.425488536e-01 4.80 -6.282224811e-01 -6.282224811e-01 4.82 -6.142176648e-01 -6.142176648e-01 4.84 -6.005272510e-01 -6.005272510e-01 4.86 -5.871442313e-01 -5.871442313e-01 4.88 -5.740617406e-01 -5.740617406e-01 4.90 -5.612730556e-01 -5.612730556e-01 4.92 -5.478017102e-01 -5.478017102e-01 4.94 -5.213142297e-01 -5.213142297e-01 4.96 -4.472538478e-01 -4.472538478e-01 4.98 -2.642073315e-01 -2.642073315e-01 5.00 -2.595414188e-22 -2.600396040e-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 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