# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Cr-Fe # implementation = 2025--Sharifi-H--Cu-Cr-Fe--LAMMPS--ipr1 # composition = CrCu2Fe # 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 3.181901162e+02 3.181901162e+02 1.00 2.841463032e+02 2.841463032e+02 1.02 2.536086689e+02 2.536086689e+02 1.04 2.263447613e+02 2.263447613e+02 1.06 2.020951203e+02 2.020951203e+02 1.08 1.805903068e+02 1.805903068e+02 1.10 1.615462443e+02 1.615462443e+02 1.12 1.446500016e+02 1.446500016e+02 1.14 1.296967553e+02 1.296967553e+02 1.16 1.164932480e+02 1.164932480e+02 1.18 1.048515849e+02 1.048515849e+02 1.20 9.459384025e+01 9.459384025e+01 1.22 8.555484191e+01 8.555484191e+01 1.24 7.758362888e+01 7.758362888e+01 1.26 7.054396024e+01 7.054396024e+01 1.28 6.431416289e+01 6.431416289e+01 1.30 5.878653539e+01 5.878653539e+01 1.32 5.386646473e+01 5.386646473e+01 1.34 4.947140066e+01 4.947140066e+01 1.36 4.552976235e+01 4.552976235e+01 1.38 4.197979720e+01 4.197979720e+01 1.40 3.876847140e+01 3.876847140e+01 1.42 3.585042399e+01 3.585042399e+01 1.44 3.318699438e+01 3.318699438e+01 1.46 3.074533380e+01 3.074533380e+01 1.48 2.849760289e+01 2.849760289e+01 1.50 2.642025557e+01 2.642025557e+01 1.52 2.449340673e+01 2.449340673e+01 1.54 2.270027679e+01 2.270027679e+01 1.56 2.102668724e+01 2.102668724e+01 1.58 1.946065511e+01 1.946065511e+01 1.60 1.799205722e+01 1.799205722e+01 1.62 1.661232245e+01 1.661232245e+01 1.64 1.531416893e+01 1.531416893e+01 1.66 1.409138454e+01 1.409138454e+01 1.68 1.293864190e+01 1.293864190e+01 1.70 1.185134540e+01 1.185134540e+01 1.72 1.082550381e+01 1.082550381e+01 1.74 9.857624380e+00 9.857624380e+00 1.76 8.944624814e+00 8.944624814e+00 1.78 8.083765385e+00 8.083765385e+00 1.80 7.272606976e+00 7.272606976e+00 1.82 6.508880567e+00 6.508880567e+00 1.84 5.790407302e+00 5.790407302e+00 1.86 5.115085657e+00 5.115085657e+00 1.88 4.480871207e+00 4.480871207e+00 1.90 3.885779864e+00 3.885779864e+00 1.92 3.327891783e+00 3.327891783e+00 1.94 2.805354779e+00 2.805354779e+00 1.96 2.316387179e+00 2.316387179e+00 1.98 1.859280084e+00 1.859280084e+00 2.00 1.432399018e+00 1.432399018e+00 2.02 1.034184980e+00 1.034184980e+00 2.04 6.631545947e-01 6.631545947e-01 2.06 3.178942143e-01 3.178942143e-01 2.08 -2.949104848e-03 -2.949104848e-03 2.10 -3.006702476e-01 -3.006702476e-01 2.12 -5.765076689e-01 -5.765076689e-01 2.14 -8.316450708e-01 -8.316450708e-01 2.16 -1.067213114e+00 -1.067213114e+00 2.18 -1.284291145e+00 -1.284291145e+00 2.20 -1.483908942e+00 -1.483908942e+00 2.22 -1.667048458e+00 -1.667048458e+00 2.24 -1.834649847e+00 -1.834649847e+00 2.26 -1.987618123e+00 -1.987618123e+00 2.28 -2.126814103e+00 -2.126814103e+00 2.30 -2.253054689e+00 -2.253054689e+00 2.32 -2.367114898e+00 -2.367114898e+00 2.34 -2.469729822e+00 -2.469729822e+00 2.36 -2.561596494e+00 -2.561596494e+00 2.38 -2.643375691e+00 -2.643375691e+00 2.40 -2.715693652e+00 -2.715693652e+00 2.42 -2.779147367e+00 -2.779147367e+00 2.44 -2.834312774e+00 -2.834312774e+00 2.46 -2.881735792e+00 -2.881735792e+00 2.48 -2.921931655e+00 -2.921931655e+00 2.50 -2.955387017e+00 -2.955387017e+00 2.52 -2.982571582e+00 -2.982571582e+00 2.54 -3.003937085e+00 -3.003937085e+00 2.56 -3.019907078e+00 -3.019907078e+00 2.58 -3.030878230e+00 -3.030878230e+00 2.60 -3.037222047e+00 -3.037222047e+00 2.62 -3.039286463e+00 -3.039286463e+00 2.64 -3.037397336e+00 -3.037397336e+00 2.66 -3.031859843e+00 -3.031859843e+00 2.68 -3.022959783e+00 -3.022959783e+00 2.70 -3.010964797e+00 -3.010964797e+00 2.72 -2.996125503e+00 -2.996125503e+00 2.74 -2.978676568e+00 -2.978676568e+00 2.76 -2.958837694e+00 -2.958837694e+00 2.78 -2.936814562e+00 -2.936814562e+00 2.80 -2.912799692e+00 -2.912799692e+00 2.82 -2.886973268e+00 -2.886973268e+00 2.84 -2.859503896e+00 -2.859503896e+00 2.86 -2.830549323e+00 -2.830549323e+00 2.88 -2.800257104e+00 -2.800257104e+00 2.90 -2.768765231e+00 -2.768765231e+00 2.92 -2.736202721e+00 -2.736202721e+00 2.94 -2.702690164e+00 -2.702690164e+00 2.96 -2.668340242e+00 -2.668340242e+00 2.98 -2.633258212e+00 -2.633258212e+00 3.00 -2.597542359e+00 -2.597542359e+00 3.02 -2.561283771e+00 -2.561283771e+00 3.04 -2.524560230e+00 -2.524560230e+00 3.06 -2.487449491e+00 -2.487449491e+00 3.08 -2.450057100e+00 -2.450057100e+00 3.10 -2.412432097e+00 -2.412432097e+00 3.12 -2.374638608e+00 -2.374638608e+00 3.14 -2.336736675e+00 -2.336736675e+00 3.16 -2.298782119e+00 -2.298782119e+00 3.18 -2.260826803e+00 -2.260826803e+00 3.20 -2.222918869e+00 -2.222918869e+00 3.22 -2.185102963e+00 -2.185102963e+00 3.24 -2.147420451e+00 -2.147420451e+00 3.26 -2.109909619e+00 -2.109909619e+00 3.28 -2.072605857e+00 -2.072605857e+00 3.30 -2.035541838e+00 -2.035541838e+00 3.32 -1.998747686e+00 -1.998747686e+00 3.34 -1.962251127e+00 -1.962251127e+00 3.36 -1.926077641e+00 -1.926077641e+00 3.38 -1.890250594e+00 -1.890250594e+00 3.40 -1.854791375e+00 -1.854791375e+00 3.42 -1.819719510e+00 -1.819719510e+00 3.44 -1.785052783e+00 -1.785052783e+00 3.46 -1.750807339e+00 -1.750807339e+00 3.48 -1.716997791e+00 -1.716997791e+00 3.50 -1.683637307e+00 -1.683637307e+00 3.52 -1.650737708e+00 -1.650737708e+00 3.54 -1.618309545e+00 -1.618309545e+00 3.56 -1.586362182e+00 -1.586362182e+00 3.58 -1.554903869e+00 -1.554903869e+00 3.60 -1.523941810e+00 -1.523941810e+00 3.62 -1.493482232e+00 -1.493482232e+00 3.64 -1.463530440e+00 -1.463530440e+00 3.66 -1.434090879e+00 -1.434090879e+00 3.68 -1.405167185e+00 -1.405167185e+00 3.70 -1.376762236e+00 -1.376762236e+00 3.72 -1.348878198e+00 -1.348878198e+00 3.74 -1.321516566e+00 -1.321516566e+00 3.76 -1.294678209e+00 -1.294678209e+00 3.78 -1.268363403e+00 -1.268363403e+00 3.80 -1.242571866e+00 -1.242571866e+00 3.82 -1.217302790e+00 -1.217302790e+00 3.84 -1.192554872e+00 -1.192554872e+00 3.86 -1.168326336e+00 -1.168326336e+00 3.88 -1.144614962e+00 -1.144614962e+00 3.90 -1.121418104e+00 -1.121418104e+00 3.92 -1.098732709e+00 -1.098732709e+00 3.94 -1.076555337e+00 -1.076555337e+00 3.96 -1.054882174e+00 -1.054882174e+00 3.98 -1.033709045e+00 -1.033709045e+00 4.00 -1.013031422e+00 -1.013031422e+00 4.02 -9.928444398e-01 -9.928444398e-01 4.04 -9.731428943e-01 -9.731428943e-01 4.06 -9.539212533e-01 -9.539212533e-01 4.08 -9.351736572e-01 -9.351736572e-01 4.10 -9.168939216e-01 -9.168939216e-01 4.12 -8.990755366e-01 -8.990755366e-01 4.14 -8.817116665e-01 -8.817116665e-01 4.16 -8.647951464e-01 -8.647951464e-01 4.18 -8.483184794e-01 -8.483184794e-01 4.20 -8.322738322e-01 -8.322738322e-01 4.22 -8.166530302e-01 -8.166530302e-01 4.24 -8.014475529e-01 -8.014475529e-01 4.26 -7.866623266e-01 -7.866623266e-01 4.28 -7.726159220e-01 -7.726159220e-01 4.30 -7.603940695e-01 -7.603940695e-01 4.32 -7.505384874e-01 -7.505384874e-01 4.34 -7.387628903e-01 -7.387628903e-01 4.36 -7.262610170e-01 -7.262610170e-01 4.38 -7.140401111e-01 -7.140401111e-01 4.40 -7.020892125e-01 -7.020892125e-01 4.42 -6.903972500e-01 -6.903972500e-01 4.44 -6.789530875e-01 -6.789530875e-01 4.46 -6.677455734e-01 -6.677455734e-01 4.48 -6.567635951e-01 -6.567635951e-01 4.50 -6.459961373e-01 -6.459961373e-01 4.52 -6.354323426e-01 -6.354323426e-01 4.54 -6.250615751e-01 -6.250615751e-01 4.56 -6.148734856e-01 -6.148734856e-01 4.58 -6.048580766e-01 -6.048580766e-01 4.60 -5.950057672e-01 -5.950057672e-01 4.62 -5.853074554e-01 -5.853074554e-01 4.64 -5.757545769e-01 -5.757545769e-01 4.66 -5.663391595e-01 -5.663391595e-01 4.68 -5.570538709e-01 -5.570538709e-01 4.70 -5.478920588e-01 -5.478920588e-01 4.72 -5.388477827e-01 -5.388477827e-01 4.74 -5.299158353e-01 -5.299158353e-01 4.76 -5.210917537e-01 -5.210917537e-01 4.78 -5.123718199e-01 -5.123718199e-01 4.80 -5.037530489e-01 -5.037530489e-01 4.82 -4.952331670e-01 -4.952331670e-01 4.84 -4.868105778e-01 -4.868105778e-01 4.86 -4.784843199e-01 -4.784843199e-01 4.88 -4.702540141e-01 -4.702540141e-01 4.90 -4.621198042e-01 -4.621198042e-01 4.92 -4.531828468e-01 -4.531828468e-01 4.94 -4.319931586e-01 -4.319931586e-01 4.96 -3.674126086e-01 -3.674126086e-01 4.98 -2.109308399e-01 -2.109308399e-01 5.00 -1.390697352e-22 -1.389206791e-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