# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Al-Mn # implementation = 2025--Sharifi-H--Fe-Al-Mn--LAMMPS--ipr1 # composition = AlFe2Mn # 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 6.330162550e+02 6.330162550e+02 1.00 5.708739795e+02 5.708739795e+02 1.02 5.134408689e+02 5.134408689e+02 1.04 4.609459777e+02 4.609459777e+02 1.06 4.167988098e+02 4.167988098e+02 1.08 3.807388936e+02 3.807388936e+02 1.10 3.507818620e+02 3.507818620e+02 1.12 3.254076763e+02 3.254076763e+02 1.14 3.034628298e+02 3.034628298e+02 1.16 2.840806540e+02 2.840806540e+02 1.18 2.666175903e+02 2.666175903e+02 1.20 2.506023428e+02 2.506023428e+02 1.22 2.356954747e+02 2.356954747e+02 1.24 2.216574884e+02 2.216574884e+02 1.26 2.083237007e+02 2.083237007e+02 1.28 1.955846053e+02 1.955846053e+02 1.30 1.833706400e+02 1.833706400e+02 1.32 1.716404524e+02 1.716404524e+02 1.34 1.603719623e+02 1.603719623e+02 1.36 1.495556350e+02 1.495556350e+02 1.38 1.391894930e+02 1.391894930e+02 1.40 1.292754895e+02 1.292754895e+02 1.42 1.198169362e+02 1.198169362e+02 1.44 1.108167513e+02 1.108167513e+02 1.46 1.022763127e+02 1.022763127e+02 1.48 9.419478488e+01 9.419478488e+01 1.50 8.656880561e+01 8.656880561e+01 1.52 7.939240459e+01 7.939240459e+01 1.54 7.265710703e+01 7.265710703e+01 1.56 6.635213681e+01 6.635213681e+01 1.58 6.046467346e+01 6.046467346e+01 1.60 5.498016279e+01 5.498016279e+01 1.62 4.988260406e+01 4.988260406e+01 1.64 4.515486357e+01 4.515486357e+01 1.66 4.077900855e+01 4.077900855e+01 1.68 3.673661502e+01 3.673661502e+01 1.70 3.300904276e+01 3.300904276e+01 1.72 2.957766977e+01 2.957766977e+01 1.74 2.642404961e+01 2.642404961e+01 1.76 2.353005228e+01 2.353005228e+01 1.78 2.087802363e+01 2.087802363e+01 1.80 1.845091352e+01 1.845091352e+01 1.82 1.623236181e+01 1.623236181e+01 1.84 1.420676872e+01 1.420676872e+01 1.86 1.235934322e+01 1.235934322e+01 1.88 1.067613220e+01 1.067613220e+01 1.90 9.144036268e+00 9.144036268e+00 1.92 7.750805677e+00 7.750805677e+00 1.94 6.485010207e+00 6.485010207e+00 1.96 5.336016072e+00 5.336016072e+00 1.98 4.293968825e+00 4.293968825e+00 2.00 3.349848347e+00 3.349848347e+00 2.02 2.495422663e+00 2.495422663e+00 2.04 1.723119861e+00 1.723119861e+00 2.06 1.026085039e+00 1.026085039e+00 2.08 3.980660375e-01 3.980660375e-01 2.10 -1.666871546e-01 -1.666871546e-01 2.12 -6.734686907e-01 -6.734686907e-01 2.14 -1.127155929e+00 -1.127155929e+00 2.16 -1.532240378e+00 -1.532240378e+00 2.18 -1.892858617e+00 -1.892858617e+00 2.20 -2.212820070e+00 -2.212820070e+00 2.22 -2.495632118e+00 -2.495632118e+00 2.24 -2.744523256e+00 -2.744523256e+00 2.26 -2.962464500e+00 -2.962464500e+00 2.28 -3.152189109e+00 -3.152189109e+00 2.30 -3.316210754e+00 -3.316210754e+00 2.32 -3.456840304e+00 -3.456840304e+00 2.34 -3.576201264e+00 -3.576201264e+00 2.36 -3.676244047e+00 -3.676244047e+00 2.38 -3.758759184e+00 -3.758759184e+00 2.40 -3.825389561e+00 -3.825389561e+00 2.42 -3.877641835e+00 -3.877641835e+00 2.44 -3.916897085e+00 -3.916897085e+00 2.46 -3.944420773e+00 -3.944420773e+00 2.48 -3.961372057e+00 -3.961372057e+00 2.50 -3.968812454e+00 -3.968812454e+00 2.52 -3.967713861e+00 -3.967713861e+00 2.54 -3.958965926e+00 -3.958965926e+00 2.56 -3.943382779e+00 -3.943382779e+00 2.58 -3.921720992e+00 -3.921720992e+00 2.60 -3.894765224e+00 -3.894765224e+00 2.62 -3.862978639e+00 -3.862978639e+00 2.64 -3.826886171e+00 -3.826886171e+00 2.66 -3.787091782e+00 -3.787091782e+00 2.68 -3.744067304e+00 -3.744067304e+00 2.70 -3.698242096e+00 -3.698242096e+00 2.72 -3.650006398e+00 -3.650006398e+00 2.74 -3.599714449e+00 -3.599714449e+00 2.76 -3.547687392e+00 -3.547687392e+00 2.78 -3.494215960e+00 -3.494215960e+00 2.80 -3.439562971e+00 -3.439562971e+00 2.82 -3.383965629e+00 -3.383965629e+00 2.84 -3.327637649e+00 -3.327637649e+00 2.86 -3.270771216e+00 -3.270771216e+00 2.88 -3.213538794e+00 -3.213538794e+00 2.90 -3.156094792e+00 -3.156094792e+00 2.92 -3.098577096e+00 -3.098577096e+00 2.94 -3.041108487e+00 -3.041108487e+00 2.96 -2.983797939e+00 -2.983797939e+00 2.98 -2.926741826e+00 -2.926741826e+00 3.00 -2.870025018e+00 -2.870025018e+00 3.02 -2.813682911e+00 -2.813682911e+00 3.04 -2.757300021e+00 -2.757300021e+00 3.06 -2.700761915e+00 -2.700761915e+00 3.08 -2.646082731e+00 -2.646082731e+00 3.10 -2.592054162e+00 -2.592054162e+00 3.12 -2.538685129e+00 -2.538685129e+00 3.14 -2.486004178e+00 -2.486004178e+00 3.16 -2.434034549e+00 -2.434034549e+00 3.18 -2.382794690e+00 -2.382794690e+00 3.20 -2.332298735e+00 -2.332298735e+00 3.22 -2.282556943e+00 -2.282556943e+00 3.24 -2.233576097e+00 -2.233576097e+00 3.26 -2.185359872e+00 -2.185359872e+00 3.28 -2.137909172e+00 -2.137909172e+00 3.30 -2.091222442e+00 -2.091222442e+00 3.32 -2.045295949e+00 -2.045295949e+00 3.34 -2.000124044e+00 -2.000124044e+00 3.36 -1.955699398e+00 -1.955699398e+00 3.38 -1.912013224e+00 -1.912013224e+00 3.40 -1.869055477e+00 -1.869055477e+00 3.42 -1.826815038e+00 -1.826815038e+00 3.44 -1.785279881e+00 -1.785279881e+00 3.46 -1.744437235e+00 -1.744437235e+00 3.48 -1.704273722e+00 -1.704273722e+00 3.50 -1.664775492e+00 -1.664775492e+00 3.52 -1.625928345e+00 -1.625928345e+00 3.54 -1.587717843e+00 -1.587717843e+00 3.56 -1.550129418e+00 -1.550129418e+00 3.58 -1.513148469e+00 -1.513148469e+00 3.60 -1.476760451e+00 -1.476760451e+00 3.62 -1.440950963e+00 -1.440950963e+00 3.64 -1.405705829e+00 -1.405705829e+00 3.66 -1.371011170e+00 -1.371011170e+00 3.68 -1.336853479e+00 -1.336853479e+00 3.70 -1.303219687e+00 -1.303219687e+00 3.72 -1.270097227e+00 -1.270097227e+00 3.74 -1.237474090e+00 -1.237474090e+00 3.76 -1.205338891e+00 -1.205338891e+00 3.78 -1.173680913e+00 -1.173680913e+00 3.80 -1.142490162e+00 -1.142490162e+00 3.82 -1.111757413e+00 -1.111757413e+00 3.84 -1.081474254e+00 -1.081474254e+00 3.86 -1.051633119e+00 -1.051633119e+00 3.88 -1.022227331e+00 -1.022227331e+00 3.90 -9.932511217e-01 -9.932511217e-01 3.92 -9.646996617e-01 -9.646996617e-01 3.94 -9.365690749e-01 -9.365690749e-01 3.96 -9.088564492e-01 -9.088564492e-01 3.98 -8.815598396e-01 -8.815598396e-01 4.00 -8.546782630e-01 -8.546782630e-01 4.02 -8.282116837e-01 -8.282116837e-01 4.04 -8.021609904e-01 -8.021609904e-01 4.06 -7.765279618e-01 -7.765279618e-01 4.08 -7.513152233e-01 -7.513152233e-01 4.10 -7.265261920e-01 -7.265261920e-01 4.12 -7.021650107e-01 -7.021650107e-01 4.14 -6.782364718e-01 -6.782364718e-01 4.16 -6.547459302e-01 -6.547459302e-01 4.18 -6.316992057e-01 -6.316992057e-01 4.20 -6.091024770e-01 -6.091024770e-01 4.22 -5.869621667e-01 -5.869621667e-01 4.24 -5.652848194e-01 -5.652848194e-01 4.26 -5.440717395e-01 -5.440717395e-01 4.28 -5.234326420e-01 -5.234326420e-01 4.30 -5.060705200e-01 -5.060705200e-01 4.32 -5.134272792e-01 -5.134272792e-01 4.34 -5.128859848e-01 -5.128859848e-01 4.36 -4.996713104e-01 -4.996713104e-01 4.38 -4.867543376e-01 -4.867543376e-01 4.40 -4.741245009e-01 -4.741245009e-01 4.42 -4.617718291e-01 -4.617718291e-01 4.44 -4.496869422e-01 -4.496869422e-01 4.46 -4.378610426e-01 -4.378610426e-01 4.48 -4.262859002e-01 -4.262859002e-01 4.50 -4.149538329e-01 -4.149538329e-01 4.52 -4.038576831e-01 -4.038576831e-01 4.54 -3.929907906e-01 -3.929907906e-01 4.56 -3.823469637e-01 -3.823469637e-01 4.58 -3.719204475e-01 -3.719204475e-01 4.60 -3.617058920e-01 -3.617058920e-01 4.62 -3.516983195e-01 -3.516983195e-01 4.64 -3.418930916e-01 -3.418930916e-01 4.66 -3.322858775e-01 -3.322858775e-01 4.68 -3.228726234e-01 -3.228726234e-01 4.70 -3.136495222e-01 -3.136495222e-01 4.72 -3.046129864e-01 -3.046129864e-01 4.74 -2.957596218e-01 -2.957596218e-01 4.76 -2.870862038e-01 -2.870862038e-01 4.78 -2.785896555e-01 -2.785896555e-01 4.80 -2.702670280e-01 -2.702670280e-01 4.82 -2.621154832e-01 -2.621154832e-01 4.84 -2.541322781e-01 -2.541322781e-01 4.86 -2.463147517e-01 -2.463147517e-01 4.88 -2.386603128e-01 -2.386603128e-01 4.90 -2.311664307e-01 -2.311664307e-01 4.92 -2.234712739e-01 -2.234712739e-01 4.94 -2.111126228e-01 -2.111126228e-01 4.96 -1.815721368e-01 -1.815721368e-01 4.98 -1.098232889e-01 -1.098232889e-01 5.00 -3.058474295e-22 -3.056550884e-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