# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Al-Fe # implementation = 2025--Sharifi-H--Cr-Al-Fe--LAMMPS--ipr1 # composition = AlCrFe2 # 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 2.798401850e+02 2.798401850e+02 1.00 2.544652814e+02 2.544652814e+02 1.02 2.315535507e+02 2.315535507e+02 1.04 2.110248372e+02 2.110248372e+02 1.06 1.961422788e+02 1.961422788e+02 1.08 1.866186066e+02 1.866186066e+02 1.10 1.805281929e+02 1.805281929e+02 1.12 1.764687452e+02 1.764687452e+02 1.14 1.734430083e+02 1.734430083e+02 1.16 1.707633981e+02 1.707633981e+02 1.18 1.679764899e+02 1.679764899e+02 1.20 1.648034728e+02 1.648034728e+02 1.22 1.610934910e+02 1.610934910e+02 1.24 1.567873908e+02 1.567873908e+02 1.26 1.518897511e+02 1.518897511e+02 1.28 1.464475509e+02 1.464475509e+02 1.30 1.405341002e+02 1.405341002e+02 1.32 1.342371134e+02 1.342371134e+02 1.34 1.276500260e+02 1.276500260e+02 1.36 1.208658199e+02 1.208658199e+02 1.38 1.139728432e+02 1.139728432e+02 1.40 1.070521274e+02 1.070521274e+02 1.42 1.001758193e+02 1.001758193e+02 1.44 9.340644462e+01 9.340644462e+01 1.46 8.679675511e+01 8.679675511e+01 1.48 8.039000443e+01 8.039000443e+01 1.50 7.422052253e+01 7.422052253e+01 1.52 6.831445133e+01 6.831445133e+01 1.54 6.269058001e+01 6.269058001e+01 1.56 5.736121909e+01 5.736121909e+01 1.58 5.233307158e+01 5.233307158e+01 1.60 4.760807425e+01 4.760807425e+01 1.62 4.318418738e+01 4.318418738e+01 1.64 3.905611945e+01 3.905611945e+01 1.66 3.521598090e+01 3.521598090e+01 1.68 3.165386620e+01 3.165386620e+01 1.70 2.835836462e+01 2.835836462e+01 1.72 2.531699619e+01 2.531699619e+01 1.74 2.251654009e+01 2.251654009e+01 1.76 1.994332077e+01 1.994332077e+01 1.78 1.758348141e+01 1.758348141e+01 1.80 1.542321104e+01 1.542321104e+01 1.82 1.344892714e+01 1.344892714e+01 1.84 1.164741883e+01 1.164741883e+01 1.86 1.000595517e+01 1.000595517e+01 1.88 8.512364152e+00 8.512364152e+00 1.90 7.155089876e+00 7.155089876e+00 1.92 5.923205541e+00 5.923205541e+00 1.94 4.806395498e+00 4.806395498e+00 1.96 3.795020567e+00 3.795020567e+00 1.98 2.880122331e+00 2.880122331e+00 2.00 2.053406260e+00 2.053406260e+00 2.02 1.307218639e+00 1.307218639e+00 2.04 6.345322070e-01 6.345322070e-01 2.06 2.901012587e-02 2.901012587e-02 2.08 -5.151072242e-01 -5.151072242e-01 2.10 -1.003101809e+00 -1.003101809e+00 2.12 -1.439823188e+00 -1.439823188e+00 2.14 -1.829726558e+00 -1.829726558e+00 2.16 -2.176902706e+00 -2.176902706e+00 2.18 -2.485107973e+00 -2.485107973e+00 2.20 -2.757791120e+00 -2.757791120e+00 2.22 -2.998117566e+00 -2.998117566e+00 2.24 -3.208991709e+00 -3.208991709e+00 2.26 -3.393077581e+00 -3.393077581e+00 2.28 -3.552818247e+00 -3.552818247e+00 2.30 -3.690454334e+00 -3.690454334e+00 2.32 -3.808038903e+00 -3.808038903e+00 2.34 -3.907451996e+00 -3.907451996e+00 2.36 -3.990414465e+00 -3.990414465e+00 2.38 -4.058500743e+00 -4.058500743e+00 2.40 -4.113150581e+00 -4.113150581e+00 2.42 -4.155679920e+00 -4.155679920e+00 2.44 -4.187290891e+00 -4.187290891e+00 2.46 -4.209081031e+00 -4.209081031e+00 2.48 -4.222051809e+00 -4.222051809e+00 2.50 -4.227116459e+00 -4.227116459e+00 2.52 -4.225107212e+00 -4.225107212e+00 2.54 -4.216781965e+00 -4.216781965e+00 2.56 -4.202830417e+00 -4.202830417e+00 2.58 -4.183879728e+00 -4.183879728e+00 2.60 -4.160499740e+00 -4.160499740e+00 2.62 -4.133207764e+00 -4.133207764e+00 2.64 -4.102473012e+00 -4.102473012e+00 2.66 -4.068720663e+00 -4.068720663e+00 2.68 -4.032335604e+00 -4.032335604e+00 2.70 -3.993665882e+00 -3.993665882e+00 2.72 -3.953025872e+00 -3.953025872e+00 2.74 -3.910699190e+00 -3.910699190e+00 2.76 -3.866941375e+00 -3.866941375e+00 2.78 -3.821982349e+00 -3.821982349e+00 2.80 -3.776028679e+00 -3.776028679e+00 2.82 -3.729265658e+00 -3.729265658e+00 2.84 -3.681859207e+00 -3.681859207e+00 2.86 -3.633957625e+00 -3.633957625e+00 2.88 -3.585693197e+00 -3.585693197e+00 2.90 -3.537183659e+00 -3.537183659e+00 2.92 -3.488533551e+00 -3.488533551e+00 2.94 -3.439835448e+00 -3.439835448e+00 2.96 -3.391171089e+00 -3.391171089e+00 2.98 -3.342612411e+00 -3.342612411e+00 3.00 -3.294222495e+00 -3.294222495e+00 3.02 -3.246055173e+00 -3.246055173e+00 3.04 -3.198142923e+00 -3.198142923e+00 3.06 -3.150521969e+00 -3.150521969e+00 3.08 -3.103290260e+00 -3.103290260e+00 3.10 -3.056438394e+00 -3.056438394e+00 3.12 -3.009991185e+00 -3.009991185e+00 3.14 -2.963970058e+00 -2.963970058e+00 3.16 -2.918392688e+00 -2.918392688e+00 3.18 -2.873273404e+00 -2.873273404e+00 3.20 -2.828623564e+00 -2.828623564e+00 3.22 -2.784451884e+00 -2.784451884e+00 3.24 -2.740764744e+00 -2.740764744e+00 3.26 -2.697566458e+00 -2.697566458e+00 3.28 -2.654859524e+00 -2.654859524e+00 3.30 -2.612644841e+00 -2.612644841e+00 3.32 -2.570921912e+00 -2.570921912e+00 3.34 -2.529689021e+00 -2.529689021e+00 3.36 -2.488943393e+00 -2.488943393e+00 3.38 -2.448681339e+00 -2.448681339e+00 3.40 -2.408898384e+00 -2.408898384e+00 3.42 -2.369589377e+00 -2.369589377e+00 3.44 -2.330748594e+00 -2.330748594e+00 3.46 -2.292369831e+00 -2.292369831e+00 3.48 -2.254446477e+00 -2.254446477e+00 3.50 -2.216971584e+00 -2.216971584e+00 3.52 -2.179937931e+00 -2.179937931e+00 3.54 -2.143338077e+00 -2.143338077e+00 3.56 -2.107164401e+00 -2.107164401e+00 3.58 -2.071409150e+00 -2.071409150e+00 3.60 -2.036064465e+00 -2.036064465e+00 3.62 -2.001122418e+00 -2.001122418e+00 3.64 -1.966575032e+00 -1.966575032e+00 3.66 -1.932414304e+00 -1.932414304e+00 3.68 -1.898632223e+00 -1.898632223e+00 3.70 -1.865220784e+00 -1.865220784e+00 3.72 -1.832172004e+00 -1.832172004e+00 3.74 -1.799477927e+00 -1.799477927e+00 3.76 -1.767130640e+00 -1.767130640e+00 3.78 -1.735122279e+00 -1.735122279e+00 3.80 -1.703445035e+00 -1.703445035e+00 3.82 -1.672091161e+00 -1.672091161e+00 3.84 -1.641052984e+00 -1.641052984e+00 3.86 -1.610322906e+00 -1.610322906e+00 3.88 -1.579893420e+00 -1.579893420e+00 3.90 -1.549757113e+00 -1.549757113e+00 3.92 -1.519906678e+00 -1.519906678e+00 3.94 -1.490334933e+00 -1.490334933e+00 3.96 -1.461034827e+00 -1.461034827e+00 3.98 -1.431999465e+00 -1.431999465e+00 4.00 -1.403222123e+00 -1.403222123e+00 4.02 -1.374696277e+00 -1.374696277e+00 4.04 -1.346415624e+00 -1.346415624e+00 4.06 -1.318374119e+00 -1.318374119e+00 4.08 -1.290566004e+00 -1.290566004e+00 4.10 -1.262985852e+00 -1.262985852e+00 4.12 -1.235628610e+00 -1.235628610e+00 4.14 -1.208489644e+00 -1.208489644e+00 4.16 -1.181564794e+00 -1.181564794e+00 4.18 -1.154850433e+00 -1.154850433e+00 4.20 -1.128343524e+00 -1.128343524e+00 4.22 -1.102041685e+00 -1.102041685e+00 4.24 -1.075943260e+00 -1.075943260e+00 4.26 -1.049818949e+00 -1.049818949e+00 4.28 -1.018826854e+00 -1.018826854e+00 4.30 -9.658115412e-01 -9.658115412e-01 4.32 -8.730113807e-01 -8.730113807e-01 4.34 -8.305079156e-01 -8.305079156e-01 4.36 -8.096380817e-01 -8.096380817e-01 4.38 -7.892372524e-01 -7.892372524e-01 4.40 -7.693126715e-01 -7.693126715e-01 4.42 -7.498690571e-01 -7.498690571e-01 4.44 -7.309085802e-01 -7.309085802e-01 4.46 -7.124308961e-01 -7.124308961e-01 4.48 -6.944332253e-01 -6.944332253e-01 4.50 -6.769104812e-01 -6.769104812e-01 4.52 -6.598554381e-01 -6.598554381e-01 4.54 -6.432589349e-01 -6.432589349e-01 4.56 -6.271101051e-01 -6.271101051e-01 4.58 -6.113966282e-01 -6.113966282e-01 4.60 -5.961049921e-01 -5.961049921e-01 4.62 -5.812207607e-01 -5.812207607e-01 4.64 -5.667288390e-01 -5.667288390e-01 4.66 -5.526137284e-01 -5.526137284e-01 4.68 -5.388597681e-01 -5.388597681e-01 4.70 -5.254513561e-01 -5.254513561e-01 4.72 -5.123731478e-01 -5.123731478e-01 4.74 -4.996102279e-01 -4.996102279e-01 4.76 -4.871482553e-01 -4.871482553e-01 4.78 -4.749735802e-01 -4.749735802e-01 4.80 -4.630733323e-01 -4.630733323e-01 4.82 -4.514354830e-01 -4.514354830e-01 4.84 -4.400488823e-01 -4.400488823e-01 4.86 -4.289032722e-01 -4.289032722e-01 4.88 -4.179892809e-01 -4.179892809e-01 4.90 -4.072983982e-01 -4.072983982e-01 4.92 -3.958903854e-01 -3.958903854e-01 4.94 -3.721250291e-01 -3.721250291e-01 4.96 -3.067050866e-01 -3.067050866e-01 4.98 -1.647328459e-01 -1.647328459e-01 5.00 -2.453360122e-22 -2.451132888e-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 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