# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Cr-Al # implementation = 2025--Sharifi-H--Cu-Cr-Al--LAMMPS--ipr1 # composition = Al2CrCu # 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 1.776535318e+02 1.776535318e+02 1.00 1.644373299e+02 1.644373299e+02 1.02 1.522775756e+02 1.522775756e+02 1.04 1.410996600e+02 1.410996600e+02 1.06 1.308263661e+02 1.308263661e+02 1.08 1.213813576e+02 1.213813576e+02 1.10 1.126914372e+02 1.126914372e+02 1.12 1.046879103e+02 1.046879103e+02 1.14 9.730731109e+01 9.730731109e+01 1.16 9.049168434e+01 9.049168434e+01 1.18 8.418858074e+01 8.418858074e+01 1.20 7.835082836e+01 7.835082836e+01 1.22 7.293617931e+01 7.293617931e+01 1.24 6.790690413e+01 6.790690413e+01 1.26 6.322936078e+01 6.322936078e+01 1.28 5.887356445e+01 5.887356445e+01 1.30 5.481277677e+01 5.481277677e+01 1.32 5.102312246e+01 5.102312246e+01 1.34 4.748323469e+01 4.748323469e+01 1.36 4.417391841e+01 4.417391841e+01 1.38 4.107789817e+01 4.107789817e+01 1.40 3.817958747e+01 3.817958747e+01 1.42 3.546487558e+01 3.546487558e+01 1.44 3.292094249e+01 3.292094249e+01 1.46 3.053609224e+01 3.053609224e+01 1.48 2.829961766e+01 2.829961766e+01 1.50 2.620169576e+01 2.620169576e+01 1.52 2.423328860e+01 2.423328860e+01 1.54 2.238606007e+01 2.238606007e+01 1.56 2.065232620e+01 2.065232620e+01 1.58 1.902497874e+01 1.902497874e+01 1.60 1.749741335e+01 1.749741335e+01 1.62 1.606347389e+01 1.606347389e+01 1.64 1.471740951e+01 1.471740951e+01 1.66 1.345384606e+01 1.345384606e+01 1.68 1.226776103e+01 1.226776103e+01 1.70 1.115446106e+01 1.115446106e+01 1.72 1.010956162e+01 1.010956162e+01 1.74 9.128968378e+00 9.128968378e+00 1.76 8.208860108e+00 8.208860108e+00 1.78 7.345672683e+00 7.345672683e+00 1.80 6.536072704e+00 6.536072704e+00 1.82 5.776932060e+00 5.776932060e+00 1.84 5.065313832e+00 5.065313832e+00 1.86 4.398460007e+00 4.398460007e+00 1.88 3.773780243e+00 3.773780243e+00 1.90 3.188841547e+00 3.188841547e+00 1.92 2.641358780e+00 2.641358780e+00 1.94 2.129185872e+00 2.129185872e+00 1.96 1.650306667e+00 1.650306667e+00 1.98 1.202823304e+00 1.202823304e+00 2.00 7.849477771e-01 7.849477771e-01 2.02 3.949956987e-01 3.949956987e-01 2.04 3.138656791e-02 3.138656791e-02 2.06 -3.073062911e-01 -3.073062911e-01 2.08 -6.224098582e-01 -6.224098582e-01 2.10 -9.151936589e-01 -9.151936589e-01 2.12 -1.186871460e+00 -1.186871460e+00 2.14 -1.438602738e+00 -1.438602738e+00 2.16 -1.671494251e+00 -1.671494251e+00 2.18 -1.886608520e+00 -1.886608520e+00 2.20 -2.084972591e+00 -2.084972591e+00 2.22 -2.267562934e+00 -2.267562934e+00 2.24 -2.435305210e+00 -2.435305210e+00 2.26 -2.589076651e+00 -2.589076651e+00 2.28 -2.729708360e+00 -2.729708360e+00 2.30 -2.857987511e+00 -2.857987511e+00 2.32 -2.974659463e+00 -2.974659463e+00 2.34 -3.080429791e+00 -3.080429791e+00 2.36 -3.175966225e+00 -3.175966225e+00 2.38 -3.261900508e+00 -3.261900508e+00 2.40 -3.338830182e+00 -3.338830182e+00 2.42 -3.407320280e+00 -3.407320280e+00 2.44 -3.467904957e+00 -3.467904957e+00 2.46 -3.521089066e+00 -3.521089066e+00 2.48 -3.567350160e+00 -3.567350160e+00 2.50 -3.607148424e+00 -3.607148424e+00 2.52 -3.640950624e+00 -3.640950624e+00 2.54 -3.669200614e+00 -3.669200614e+00 2.56 -3.692311833e+00 -3.692311833e+00 2.58 -3.710669371e+00 -3.710669371e+00 2.60 -3.724631889e+00 -3.724631889e+00 2.62 -3.734533471e+00 -3.734533471e+00 2.64 -3.740686563e+00 -3.740686563e+00 2.66 -3.743383200e+00 -3.743383200e+00 2.68 -3.742895097e+00 -3.742895097e+00 2.70 -3.739474993e+00 -3.739474993e+00 2.72 -3.733357948e+00 -3.733357948e+00 2.74 -3.724762550e+00 -3.724762550e+00 2.76 -3.713892047e+00 -3.713892047e+00 2.78 -3.700935399e+00 -3.700935399e+00 2.80 -3.686068252e+00 -3.686068252e+00 2.82 -3.669453855e+00 -3.669453855e+00 2.84 -3.651243910e+00 -3.651243910e+00 2.86 -3.631579360e+00 -3.631579360e+00 2.88 -3.610591135e+00 -3.610591135e+00 2.90 -3.588400832e+00 -3.588400832e+00 2.92 -3.565121361e+00 -3.565121361e+00 2.94 -3.540857542e+00 -3.540857542e+00 2.96 -3.515706657e+00 -3.515706657e+00 2.98 -3.489758974e+00 -3.489758974e+00 3.00 -3.463098228e+00 -3.463098228e+00 3.02 -3.435802070e+00 -3.435802070e+00 3.04 -3.407942488e+00 -3.407942488e+00 3.06 -3.379586195e+00 -3.379586195e+00 3.08 -3.350794998e+00 -3.350794998e+00 3.10 -3.321626131e+00 -3.321626131e+00 3.12 -3.292132577e+00 -3.292132577e+00 3.14 -3.262363355e+00 -3.262363355e+00 3.16 -3.232363802e+00 -3.232363802e+00 3.18 -3.202175823e+00 -3.202175823e+00 3.20 -3.171838132e+00 -3.171838132e+00 3.22 -3.141386472e+00 -3.141386472e+00 3.24 -3.110853819e+00 -3.110853819e+00 3.26 -3.080270581e+00 -3.080270581e+00 3.28 -3.049664770e+00 -3.049664770e+00 3.30 -3.019062173e+00 -3.019062173e+00 3.32 -2.988486507e+00 -2.988486507e+00 3.34 -2.957959560e+00 -2.957959560e+00 3.36 -2.927501332e+00 -2.927501332e+00 3.38 -2.897130152e+00 -2.897130152e+00 3.40 -2.866862805e+00 -2.866862805e+00 3.42 -2.836714630e+00 -2.836714630e+00 3.44 -2.806699631e+00 -2.806699631e+00 3.46 -2.776830562e+00 -2.776830562e+00 3.48 -2.747119024e+00 -2.747119024e+00 3.50 -2.717575539e+00 -2.717575539e+00 3.52 -2.688209628e+00 -2.688209628e+00 3.54 -2.659029886e+00 -2.659029886e+00 3.56 -2.630044041e+00 -2.630044041e+00 3.58 -2.601259022e+00 -2.601259022e+00 3.60 -2.572681009e+00 -2.572681009e+00 3.62 -2.544315492e+00 -2.544315492e+00 3.64 -2.516167319e+00 -2.516167319e+00 3.66 -2.488240738e+00 -2.488240738e+00 3.68 -2.460539446e+00 -2.460539446e+00 3.70 -2.433066625e+00 -2.433066625e+00 3.72 -2.405824979e+00 -2.405824979e+00 3.74 -2.378816770e+00 -2.378816770e+00 3.76 -2.352043851e+00 -2.352043851e+00 3.78 -2.325507692e+00 -2.325507692e+00 3.80 -2.299209414e+00 -2.299209414e+00 3.82 -2.273149810e+00 -2.273149810e+00 3.84 -2.247329372e+00 -2.247329372e+00 3.86 -2.221748313e+00 -2.221748313e+00 3.88 -2.196406589e+00 -2.196406589e+00 3.90 -2.171303918e+00 -2.171303918e+00 3.92 -2.146439800e+00 -2.146439800e+00 3.94 -2.121813532e+00 -2.121813532e+00 3.96 -2.097424227e+00 -2.097424227e+00 3.98 -2.073270829e+00 -2.073270829e+00 4.00 -2.049352126e+00 -2.049352126e+00 4.02 -2.025666764e+00 -2.025666764e+00 4.04 -2.002213263e+00 -2.002213263e+00 4.06 -1.978990025e+00 -1.978990025e+00 4.08 -1.955995346e+00 -1.955995346e+00 4.10 -1.933227430e+00 -1.933227430e+00 4.12 -1.910684395e+00 -1.910684395e+00 4.14 -1.888364287e+00 -1.888364287e+00 4.16 -1.866265086e+00 -1.866265086e+00 4.18 -1.844384715e+00 -1.844384715e+00 4.20 -1.822721052e+00 -1.822721052e+00 4.22 -1.801271933e+00 -1.801271933e+00 4.24 -1.780035162e+00 -1.780035162e+00 4.26 -1.758519752e+00 -1.758519752e+00 4.28 -1.726864077e+00 -1.726864077e+00 4.30 -1.656502850e+00 -1.656502850e+00 4.32 -1.482468864e+00 -1.482468864e+00 4.34 -1.390776433e+00 -1.390776433e+00 4.36 -1.372174167e+00 -1.372174167e+00 4.38 -1.353778436e+00 -1.353778436e+00 4.40 -1.335588391e+00 -1.335588391e+00 4.42 -1.317603094e+00 -1.317603094e+00 4.44 -1.299821527e+00 -1.299821527e+00 4.46 -1.282242601e+00 -1.282242601e+00 4.48 -1.264865165e+00 -1.264865165e+00 4.50 -1.247688014e+00 -1.247688014e+00 4.52 -1.230709887e+00 -1.230709887e+00 4.54 -1.213929479e+00 -1.213929479e+00 4.56 -1.197345442e+00 -1.197345442e+00 4.58 -1.180956390e+00 -1.180956390e+00 4.60 -1.164760900e+00 -1.164760900e+00 4.62 -1.148757521e+00 -1.148757521e+00 4.64 -1.132944772e+00 -1.132944772e+00 4.66 -1.117321145e+00 -1.117321145e+00 4.68 -1.101885113e+00 -1.101885113e+00 4.70 -1.086635126e+00 -1.086635126e+00 4.72 -1.071569619e+00 -1.071569619e+00 4.74 -1.056687010e+00 -1.056687010e+00 4.76 -1.041985705e+00 -1.041985705e+00 4.78 -1.027464097e+00 -1.027464097e+00 4.80 -1.013120571e+00 -1.013120571e+00 4.82 -9.989535049e-01 -9.989535049e-01 4.84 -9.849612684e-01 -9.849612684e-01 4.86 -9.711422275e-01 -9.711422275e-01 4.88 -9.574947447e-01 -9.574947447e-01 4.90 -9.440171802e-01 -9.440171802e-01 4.92 -9.284540469e-01 -9.284540469e-01 4.94 -8.821512714e-01 -8.821512714e-01 4.96 -7.314060146e-01 -7.314060146e-01 4.98 -3.901094111e-01 -3.901094111e-01 5.00 -2.577613512e-22 -2.580719782e-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