# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Fe-Mn # implementation = 2025--Sharifi-H--Cr-Fe-Mn--LAMMPS--ipr1 # composition = Cr2FeMn # 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 3.418756409e+02 3.418756409e+02 1.00 3.112861409e+02 3.112861409e+02 1.02 2.836787616e+02 2.836787616e+02 1.04 2.601310300e+02 2.601310300e+02 1.06 2.403944517e+02 2.403944517e+02 1.08 2.235832143e+02 2.235832143e+02 1.10 2.089960893e+02 2.089960893e+02 1.12 1.960864302e+02 1.960864302e+02 1.14 1.844356950e+02 1.844356950e+02 1.16 1.737297207e+02 1.737297207e+02 1.18 1.637380224e+02 1.637380224e+02 1.20 1.542960721e+02 1.542960721e+02 1.22 1.452903939e+02 1.452903939e+02 1.24 1.366462359e+02 1.366462359e+02 1.26 1.283175221e+02 1.283175221e+02 1.28 1.202788056e+02 1.202788056e+02 1.30 1.125189130e+02 1.125189130e+02 1.32 1.050360151e+02 1.050360151e+02 1.34 9.783386552e+01 9.783386552e+01 1.36 9.091898909e+01 9.091898909e+01 1.38 8.429867696e+01 8.429867696e+01 1.40 7.797961188e+01 7.797961188e+01 1.42 7.196697652e+01 7.196697652e+01 1.44 6.626393529e+01 6.626393529e+01 1.46 6.087137459e+01 6.087137459e+01 1.48 5.578784801e+01 5.578784801e+01 1.50 5.100966689e+01 5.100966689e+01 1.52 4.653108346e+01 4.653108346e+01 1.54 4.234453137e+01 4.234453137e+01 1.56 3.844089119e+01 3.844089119e+01 1.58 3.480977759e+01 3.480977759e+01 1.60 3.143982496e+01 3.143982496e+01 1.62 2.831894946e+01 2.831894946e+01 1.64 2.543458772e+01 2.543458772e+01 1.66 2.277390484e+01 2.277390484e+01 1.68 2.032397062e+01 2.032397062e+01 1.70 1.807190988e+01 1.807190988e+01 1.72 1.600504503e+01 1.600504503e+01 1.74 1.411101267e+01 1.411101267e+01 1.76 1.237785649e+01 1.237785649e+01 1.78 1.079410793e+01 1.079410793e+01 1.80 9.348828736e+00 9.348828736e+00 1.82 8.031623995e+00 8.031623995e+00 1.84 6.832658411e+00 6.832658411e+00 1.86 5.742667021e+00 5.742667021e+00 1.88 4.752956460e+00 4.752956460e+00 1.90 3.855403231e+00 3.855403231e+00 1.92 3.042418141e+00 3.042418141e+00 1.94 2.306886512e+00 2.306886512e+00 1.96 1.642208306e+00 1.642208306e+00 1.98 1.042286063e+00 1.042286063e+00 2.00 5.014984844e-01 5.014984844e-01 2.02 1.467327432e-02 1.467327432e-02 2.04 -4.229403138e-01 -4.229403138e-01 2.06 -8.156989786e-01 -8.156989786e-01 2.08 -1.167594291e+00 -1.167594291e+00 2.10 -1.482281683e+00 -1.482281683e+00 2.12 -1.763107316e+00 -1.763107316e+00 2.14 -2.013132888e+00 -2.013132888e+00 2.16 -2.235158557e+00 -2.235158557e+00 2.18 -2.431745664e+00 -2.431745664e+00 2.20 -2.605241022e+00 -2.605241022e+00 2.22 -2.757788483e+00 -2.757788483e+00 2.24 -2.891343570e+00 -2.891343570e+00 2.26 -3.007689052e+00 -3.007689052e+00 2.28 -3.108449264e+00 -3.108449264e+00 2.30 -3.195103293e+00 -3.195103293e+00 2.32 -3.268997115e+00 -3.268997115e+00 2.34 -3.331354761e+00 -3.331354761e+00 2.36 -3.383288581e+00 -3.383288581e+00 2.38 -3.425808694e+00 -3.425808694e+00 2.40 -3.459831664e+00 -3.459831664e+00 2.42 -3.486188471e+00 -3.486188471e+00 2.44 -3.505631841e+00 -3.505631841e+00 2.46 -3.518842959e+00 -3.518842959e+00 2.48 -3.526437633e+00 -3.526437633e+00 2.50 -3.528971932e+00 -3.528971932e+00 2.52 -3.526947343e+00 -3.526947343e+00 2.54 -3.520815474e+00 -3.520815474e+00 2.56 -3.510974800e+00 -3.510974800e+00 2.58 -3.497742645e+00 -3.497742645e+00 2.60 -3.481393196e+00 -3.481393196e+00 2.62 -3.462175817e+00 -3.462175817e+00 2.64 -3.440316700e+00 -3.440316700e+00 2.66 -3.416020325e+00 -3.416020325e+00 2.68 -3.389470782e+00 -3.389470782e+00 2.70 -3.360832979e+00 -3.360832979e+00 2.72 -3.330253775e+00 -3.330253775e+00 2.74 -3.297863104e+00 -3.297863104e+00 2.76 -3.263775121e+00 -3.263775121e+00 2.78 -3.228089469e+00 -3.228089469e+00 2.80 -3.190892702e+00 -3.190892702e+00 2.82 -3.152259947e+00 -3.152259947e+00 2.84 -3.112256856e+00 -3.112256856e+00 2.86 -3.070941875e+00 -3.070941875e+00 2.88 -3.028368873e+00 -3.028368873e+00 2.90 -2.984590092e+00 -2.984590092e+00 2.92 -2.939659400e+00 -2.939659400e+00 2.94 -2.893635736e+00 -2.893635736e+00 2.96 -2.846586610e+00 -2.846586610e+00 2.98 -2.798591448e+00 -2.798591448e+00 3.00 -2.749744515e+00 -2.749744515e+00 3.02 -2.700157117e+00 -2.700157117e+00 3.04 -2.649958736e+00 -2.649958736e+00 3.06 -2.599296833e+00 -2.599296833e+00 3.08 -2.548335107e+00 -2.548335107e+00 3.10 -2.497250147e+00 -2.497250147e+00 3.12 -2.446226616e+00 -2.446226616e+00 3.14 -2.395451271e+00 -2.395451271e+00 3.16 -2.345106325e+00 -2.345106325e+00 3.18 -2.295362748e+00 -2.295362748e+00 3.20 -2.246374122e+00 -2.246374122e+00 3.22 -2.198271626e+00 -2.198271626e+00 3.24 -2.151160541e+00 -2.151160541e+00 3.26 -2.105118504e+00 -2.105118504e+00 3.28 -2.060195497e+00 -2.060195497e+00 3.30 -2.016415402e+00 -2.016415402e+00 3.32 -1.973778804e+00 -1.973778804e+00 3.34 -1.932266637e+00 -1.932266637e+00 3.36 -1.891844288e+00 -1.891844288e+00 3.38 -1.852465785e+00 -1.852465785e+00 3.40 -1.814077762e+00 -1.814077762e+00 3.42 -1.776623000e+00 -1.776623000e+00 3.44 -1.740043398e+00 -1.740043398e+00 3.46 -1.704282334e+00 -1.704282334e+00 3.48 -1.669286400e+00 -1.669286400e+00 3.50 -1.635006577e+00 -1.635006577e+00 3.52 -1.601398912e+00 -1.601398912e+00 3.54 -1.568424785e+00 -1.568424785e+00 3.56 -1.536050867e+00 -1.536050867e+00 3.58 -1.504248841e+00 -1.504248841e+00 3.60 -1.472994975e+00 -1.472994975e+00 3.62 -1.442269599e+00 -1.442269599e+00 3.64 -1.412056546e+00 -1.412056546e+00 3.66 -1.382342603e+00 -1.382342603e+00 3.68 -1.353116975e+00 -1.353116975e+00 3.70 -1.324370811e+00 -1.324370811e+00 3.72 -1.296096774e+00 -1.296096774e+00 3.74 -1.268288684e+00 -1.268288684e+00 3.76 -1.240941213e+00 -1.240941213e+00 3.78 -1.214049638e+00 -1.214049638e+00 3.80 -1.187609647e+00 -1.187609647e+00 3.82 -1.161617187e+00 -1.161617187e+00 3.84 -1.136068349e+00 -1.136068349e+00 3.86 -1.110959282e+00 -1.110959282e+00 3.88 -1.086286137e+00 -1.086286137e+00 3.90 -1.062045026e+00 -1.062045026e+00 3.92 -1.038231991e+00 -1.038231991e+00 3.94 -1.014842995e+00 -1.014842995e+00 3.96 -9.918739070e-01 -9.918739070e-01 3.98 -9.693205073e-01 -9.693205073e-01 4.00 -9.471784839e-01 -9.471784839e-01 4.02 -9.254434383e-01 -9.254434383e-01 4.04 -9.041108910e-01 -9.041108910e-01 4.06 -8.831762877e-01 -8.831762877e-01 4.08 -8.626350061e-01 -8.626350061e-01 4.10 -8.424823630e-01 -8.424823630e-01 4.12 -8.227136212e-01 -8.227136212e-01 4.14 -8.033239962e-01 -8.033239962e-01 4.16 -7.843086622e-01 -7.843086622e-01 4.18 -7.656627590e-01 -7.656627590e-01 4.20 -7.473813973e-01 -7.473813973e-01 4.22 -7.294596641e-01 -7.294596641e-01 4.24 -7.118926286e-01 -7.118926286e-01 4.26 -6.945890615e-01 -6.945890615e-01 4.28 -6.758229479e-01 -6.758229479e-01 4.30 -6.500704092e-01 -6.500704092e-01 4.32 -6.087568102e-01 -6.087568102e-01 4.34 -5.827748677e-01 -5.827748677e-01 4.36 -5.689567118e-01 -5.689567118e-01 4.38 -5.553975078e-01 -5.553975078e-01 4.40 -5.420943597e-01 -5.420943597e-01 4.42 -5.290443284e-01 -5.290443284e-01 4.44 -5.162444364e-01 -5.162444364e-01 4.46 -5.036916712e-01 -5.036916712e-01 4.48 -4.913829899e-01 -4.913829899e-01 4.50 -4.793153222e-01 -4.793153222e-01 4.52 -4.674855743e-01 -4.674855743e-01 4.54 -4.558906322e-01 -4.558906322e-01 4.56 -4.445273650e-01 -4.445273650e-01 4.58 -4.333926277e-01 -4.333926277e-01 4.60 -4.224832645e-01 -4.224832645e-01 4.62 -4.117961115e-01 -4.117961115e-01 4.64 -4.013279991e-01 -4.013279991e-01 4.66 -3.910757550e-01 -3.910757550e-01 4.68 -3.810362062e-01 -3.810362062e-01 4.70 -3.712061818e-01 -3.712061818e-01 4.72 -3.615825146e-01 -3.615825146e-01 4.74 -3.521620437e-01 -3.521620437e-01 4.76 -3.429416162e-01 -3.429416162e-01 4.78 -3.339180894e-01 -3.339180894e-01 4.80 -3.250883320e-01 -3.250883320e-01 4.82 -3.164492265e-01 -3.164492265e-01 4.84 -3.079976703e-01 -3.079976703e-01 4.86 -2.997305774e-01 -2.997305774e-01 4.88 -2.916448797e-01 -2.916448797e-01 4.90 -2.837375287e-01 -2.837375287e-01 4.92 -2.751273667e-01 -2.751273667e-01 4.94 -2.549416036e-01 -2.549416036e-01 4.96 -1.980359827e-01 -1.980359827e-01 4.98 -8.891311973e-02 -8.891311973e-02 5.00 -3.896310199e-24 -3.896269568e-24 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