# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ti-Fe # implementation = 2025--Sharifi-H--Cr-Ti-Fe--LAMMPS--ipr1 # composition = Cr2FeTi # 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 1.601677264e+02 1.601677264e+02 1.00 1.501943608e+02 1.501943608e+02 1.02 1.410189786e+02 1.410189786e+02 1.04 1.335951954e+02 1.335951954e+02 1.06 1.274794798e+02 1.274794798e+02 1.08 1.221552792e+02 1.221552792e+02 1.10 1.172682919e+02 1.172682919e+02 1.12 1.125850324e+02 1.125850324e+02 1.14 1.079604462e+02 1.079604462e+02 1.16 1.033130271e+02 1.033130271e+02 1.18 9.860587859e+01 9.860587859e+01 1.20 9.383241745e+01 9.383241745e+01 1.22 8.900570613e+01 8.900570613e+01 1.24 8.415060641e+01 8.415060641e+01 1.26 7.929810621e+01 7.929810621e+01 1.28 7.448132631e+01 7.448132631e+01 1.30 6.973278679e+01 6.973278679e+01 1.32 6.508262373e+01 6.508262373e+01 1.34 6.055749558e+01 6.055749558e+01 1.36 5.617998644e+01 5.617998644e+01 1.38 5.196841550e+01 5.196841550e+01 1.40 4.793691126e+01 4.793691126e+01 1.42 4.409565479e+01 4.409565479e+01 1.44 4.045123190e+01 4.045123190e+01 1.46 3.700702688e+01 3.700702688e+01 1.48 3.376364281e+01 3.376364281e+01 1.50 3.071932414e+01 3.071932414e+01 1.52 2.787036233e+01 2.787036233e+01 1.54 2.521147291e+01 2.521147291e+01 1.56 2.273613526e+01 2.273613526e+01 1.58 2.043689855e+01 2.043689855e+01 1.60 1.830565084e+01 1.830565084e+01 1.62 1.633384867e+01 1.633384867e+01 1.64 1.451270960e+01 1.451270960e+01 1.66 1.283336914e+01 1.283336914e+01 1.68 1.128702111e+01 1.128702111e+01 1.70 9.865025975e+00 9.865025975e+00 1.72 8.558993558e+00 8.558993558e+00 1.74 7.360845738e+00 7.360845738e+00 1.76 6.262862062e+00 6.262862062e+00 1.78 5.257708687e+00 5.257708687e+00 1.80 4.338454774e+00 4.338454774e+00 1.82 3.498578195e+00 3.498578195e+00 1.84 2.731965325e+00 2.731965325e+00 1.86 2.032906276e+00 2.032906276e+00 1.88 1.396085494e+00 1.396085494e+00 1.90 8.165731540e-01 8.165731540e-01 1.92 2.897866413e-01 2.897866413e-01 1.94 -1.885688704e-01 -1.885688704e-01 1.96 -6.224580611e-01 -6.224580611e-01 1.98 -1.015523448e+00 -1.015523448e+00 2.00 -1.371106263e+00 -1.371106263e+00 2.02 -1.692267510e+00 -1.692267510e+00 2.04 -1.981808846e+00 -1.981808846e+00 2.06 -2.242298852e+00 -2.242298852e+00 2.08 -2.476091082e+00 -2.476091082e+00 2.10 -2.685279964e+00 -2.685279964e+00 2.12 -2.871769687e+00 -2.871769687e+00 2.14 -3.037326913e+00 -3.037326913e+00 2.16 -3.183590723e+00 -3.183590723e+00 2.18 -3.312083061e+00 -3.312083061e+00 2.20 -3.424221494e+00 -3.424221494e+00 2.22 -3.521321043e+00 -3.521321043e+00 2.24 -3.604599604e+00 -3.604599604e+00 2.26 -3.675184935e+00 -3.675184935e+00 2.28 -3.734121131e+00 -3.734121131e+00 2.30 -3.782374637e+00 -3.782374637e+00 2.32 -3.820839838e+00 -3.820839838e+00 2.34 -3.850344239e+00 -3.850344239e+00 2.36 -3.871653287e+00 -3.871653287e+00 2.38 -3.885474837e+00 -3.885474837e+00 2.40 -3.892463308e+00 -3.892463308e+00 2.42 -3.893223533e+00 -3.893223533e+00 2.44 -3.888314341e+00 -3.888314341e+00 2.46 -3.878251872e+00 -3.878251872e+00 2.48 -3.863512661e+00 -3.863512661e+00 2.50 -3.844536496e+00 -3.844536496e+00 2.52 -3.821729068e+00 -3.821729068e+00 2.54 -3.795462434e+00 -3.795462434e+00 2.56 -3.766057330e+00 -3.766057330e+00 2.58 -3.733797919e+00 -3.733797919e+00 2.60 -3.698949371e+00 -3.698949371e+00 2.62 -3.661759185e+00 -3.661759185e+00 2.64 -3.622458199e+00 -3.622458199e+00 2.66 -3.581261567e+00 -3.581261567e+00 2.68 -3.538369696e+00 -3.538369696e+00 2.70 -3.493969151e+00 -3.493969151e+00 2.72 -3.448233528e+00 -3.448233528e+00 2.74 -3.401324287e+00 -3.401324287e+00 2.76 -3.353391524e+00 -3.353391524e+00 2.78 -3.304574708e+00 -3.304574708e+00 2.80 -3.255003332e+00 -3.255003332e+00 2.82 -3.204797508e+00 -3.204797508e+00 2.84 -3.154068497e+00 -3.154068497e+00 2.86 -3.102919177e+00 -3.102919177e+00 2.88 -3.051444479e+00 -3.051444479e+00 2.90 -2.999731779e+00 -2.999731779e+00 2.92 -2.947861286e+00 -2.947861286e+00 2.94 -2.895906418e+00 -2.895906418e+00 2.96 -2.843934178e+00 -2.843934178e+00 2.98 -2.792005526e+00 -2.792005526e+00 3.00 -2.740175753e+00 -2.740175753e+00 3.02 -2.688474680e+00 -2.688474680e+00 3.04 -2.636684167e+00 -2.636684167e+00 3.06 -2.584709597e+00 -2.584709597e+00 3.08 -2.533688669e+00 -2.533688669e+00 3.10 -2.482984365e+00 -2.482984365e+00 3.12 -2.432610648e+00 -2.432610648e+00 3.14 -2.382592306e+00 -2.382592306e+00 3.16 -2.332950865e+00 -2.332950865e+00 3.18 -2.283704822e+00 -2.283704822e+00 3.20 -2.234869857e+00 -2.234869857e+00 3.22 -2.186459042e+00 -2.186459042e+00 3.24 -2.138483046e+00 -2.138483046e+00 3.26 -2.090950336e+00 -2.090950336e+00 3.28 -2.043867372e+00 -2.043867372e+00 3.30 -1.997238810e+00 -1.997238810e+00 3.32 -1.951067710e+00 -1.951067710e+00 3.34 -1.905355760e+00 -1.905355760e+00 3.36 -1.860103518e+00 -1.860103518e+00 3.38 -1.815310677e+00 -1.815310677e+00 3.40 -1.770976369e+00 -1.770976369e+00 3.42 -1.727099505e+00 -1.727099505e+00 3.44 -1.683679162e+00 -1.683679162e+00 3.46 -1.640715020e+00 -1.640715020e+00 3.48 -1.598207842e+00 -1.598207842e+00 3.50 -1.556160014e+00 -1.556160014e+00 3.52 -1.514576113e+00 -1.514576113e+00 3.54 -1.473463521e+00 -1.473463521e+00 3.56 -1.432833053e+00 -1.432833053e+00 3.58 -1.392699582e+00 -1.392699582e+00 3.60 -1.353082641e+00 -1.353082641e+00 3.62 -1.314006956e+00 -1.314006956e+00 3.64 -1.275502872e+00 -1.275502872e+00 3.66 -1.237606626e+00 -1.237606626e+00 3.68 -1.200360397e+00 -1.200360397e+00 3.70 -1.163812077e+00 -1.163812077e+00 3.72 -1.128014710e+00 -1.128014710e+00 3.74 -1.093025539e+00 -1.093025539e+00 3.76 -1.058904642e+00 -1.058904642e+00 3.78 -1.025713146e+00 -1.025713146e+00 3.80 -9.935110674e-01 -9.935110674e-01 3.82 -9.623548531e-01 -9.623548531e-01 3.84 -9.322947550e-01 -9.322947550e-01 3.86 -9.033722097e-01 -9.033722097e-01 3.88 -8.756174186e-01 -8.756174186e-01 3.90 -8.490473393e-01 -8.490473393e-01 3.92 -8.236642803e-01 -8.236642803e-01 3.94 -7.994552450e-01 -7.994552450e-01 3.96 -7.763921197e-01 -7.763921197e-01 3.98 -7.544327114e-01 -7.544327114e-01 4.00 -7.335225623e-01 -7.335225623e-01 4.02 -7.135974020e-01 -7.135974020e-01 4.04 -6.945860273e-01 -6.945860273e-01 4.06 -6.764133810e-01 -6.764133810e-01 4.08 -6.590035863e-01 -6.590035863e-01 4.10 -6.422827178e-01 -6.422827178e-01 4.12 -6.261811334e-01 -6.261811334e-01 4.14 -6.106352437e-01 -6.106352437e-01 4.16 -5.955886645e-01 -5.955886645e-01 4.18 -5.809927553e-01 -5.809927553e-01 4.20 -5.668066052e-01 -5.668066052e-01 4.22 -5.529965682e-01 -5.529965682e-01 4.24 -5.395354729e-01 -5.395354729e-01 4.26 -5.262849687e-01 -5.262849687e-01 4.28 -5.108903711e-01 -5.108903711e-01 4.30 -4.871184960e-01 -4.871184960e-01 4.32 -4.536808483e-01 -4.536808483e-01 4.34 -4.363600442e-01 -4.363600442e-01 4.36 -4.257481678e-01 -4.257481678e-01 4.38 -4.153675120e-01 -4.153675120e-01 4.40 -4.052118901e-01 -4.052118901e-01 4.42 -3.952754408e-01 -3.952754408e-01 4.44 -3.855525154e-01 -3.855525154e-01 4.46 -3.760376142e-01 -3.760376142e-01 4.48 -3.667253515e-01 -3.667253515e-01 4.50 -3.576104383e-01 -3.576104383e-01 4.52 -3.486876722e-01 -3.486876722e-01 4.54 -3.399519331e-01 -3.399519331e-01 4.56 -3.313981789e-01 -3.313981789e-01 4.58 -3.230214437e-01 -3.230214437e-01 4.60 -3.148168347e-01 -3.148168347e-01 4.62 -3.067795303e-01 -3.067795303e-01 4.64 -2.989047777e-01 -2.989047777e-01 4.66 -2.911878910e-01 -2.911878910e-01 4.68 -2.836242484e-01 -2.836242484e-01 4.70 -2.762092908e-01 -2.762092908e-01 4.72 -2.689385194e-01 -2.689385194e-01 4.74 -2.618074943e-01 -2.618074943e-01 4.76 -2.548118322e-01 -2.548118322e-01 4.78 -2.479472054e-01 -2.479472054e-01 4.80 -2.412093403e-01 -2.412093403e-01 4.82 -2.345940164e-01 -2.345940164e-01 4.84 -2.280970655e-01 -2.280970655e-01 4.86 -2.217143715e-01 -2.217143715e-01 4.88 -2.154418704e-01 -2.154418704e-01 4.90 -2.092755507e-01 -2.092755507e-01 4.92 -2.027185834e-01 -2.027185834e-01 4.94 -1.896232818e-01 -1.896232818e-01 4.96 -1.547020328e-01 -1.547020328e-01 4.98 -8.113675273e-02 -8.113675273e-02 5.00 -1.067749964e-24 -1.064204027e-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 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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