# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ti-Mn # implementation = 2025--Sharifi-H--Cr-Ti-Mn--LAMMPS--ipr1 # composition = CrMnTi2 # 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 1.002126343e+03 1.002126343e+03 1.00 9.289328190e+02 9.289328190e+02 1.02 8.600174190e+02 8.600174190e+02 1.04 7.962352061e+02 7.962352061e+02 1.06 7.370778072e+02 7.370778072e+02 1.08 6.819744028e+02 6.819744028e+02 1.10 6.305130364e+02 6.305130364e+02 1.12 5.823912702e+02 5.823912702e+02 1.14 5.373801170e+02 5.373801170e+02 1.16 4.952983525e+02 4.952983525e+02 1.18 4.559946136e+02 4.559946136e+02 1.20 4.193352264e+02 4.193352264e+02 1.22 3.851962312e+02 3.851962312e+02 1.24 3.534584263e+02 3.534584263e+02 1.26 3.240045326e+02 3.240045326e+02 1.28 2.967178153e+02 2.967178153e+02 1.30 2.714816651e+02 2.714816651e+02 1.32 2.481797858e+02 2.481797858e+02 1.34 2.266967272e+02 2.266967272e+02 1.36 2.069185795e+02 2.069185795e+02 1.38 1.887337343e+02 1.887337343e+02 1.40 1.720336064e+02 1.720336064e+02 1.42 1.567132720e+02 1.567132720e+02 1.44 1.426720014e+02 1.426720014e+02 1.46 1.298136759e+02 1.298136759e+02 1.48 1.180470890e+02 1.180470890e+02 1.50 1.072861378e+02 1.072861378e+02 1.52 9.744991865e+01 9.744991865e+01 1.54 8.846274785e+01 8.846274785e+01 1.56 8.025410437e+01 8.025410437e+01 1.58 7.275848416e+01 7.275848416e+01 1.60 6.591522657e+01 6.591522657e+01 1.62 5.966831425e+01 5.966831425e+01 1.64 5.396614767e+01 5.396614767e+01 1.66 4.876130251e+01 4.876130251e+01 1.68 4.401027760e+01 4.401027760e+01 1.70 3.967323919e+01 3.967323919e+01 1.72 3.571376660e+01 3.571376660e+01 1.74 3.209860308e+01 3.209860308e+01 1.76 2.879741484e+01 2.879741484e+01 1.78 2.578256050e+01 2.578256050e+01 1.80 2.302887252e+01 2.302887252e+01 1.82 2.051344435e+01 2.051344435e+01 1.84 1.821543252e+01 1.821543252e+01 1.86 1.611587510e+01 1.611587510e+01 1.88 1.419752486e+01 1.419752486e+01 1.90 1.244469608e+01 1.244469608e+01 1.92 1.084312434e+01 1.084312434e+01 1.94 9.379838296e+00 9.379838296e+00 1.96 8.043042804e+00 8.043042804e+00 1.98 6.822005991e+00 6.822005991e+00 2.00 5.706941250e+00 5.706941250e+00 2.02 4.688917375e+00 4.688917375e+00 2.04 3.759781963e+00 3.759781963e+00 2.06 2.912086518e+00 2.912086518e+00 2.08 2.139028015e+00 2.139028015e+00 2.10 1.434464019e+00 1.434464019e+00 2.12 7.928014129e-01 7.928014129e-01 2.14 2.089065067e-01 2.089065067e-01 2.16 -3.219332403e-01 -3.219332403e-01 2.18 -8.040440010e-01 -8.040440010e-01 2.20 -1.241397453e+00 -1.241397453e+00 2.22 -1.637630437e+00 -1.637630437e+00 2.24 -1.996036505e+00 -1.996036505e+00 2.26 -2.319632608e+00 -2.319632608e+00 2.28 -2.611197239e+00 -2.611197239e+00 2.30 -2.873289181e+00 -2.873289181e+00 2.32 -3.108264718e+00 -3.108264718e+00 2.34 -3.318293431e+00 -3.318293431e+00 2.36 -3.505372738e+00 -3.505372738e+00 2.38 -3.671341276e+00 -3.671341276e+00 2.40 -3.817891288e+00 -3.817891288e+00 2.42 -3.946580106e+00 -3.946580106e+00 2.44 -4.058840852e+00 -4.058840852e+00 2.46 -4.155983982e+00 -4.155983982e+00 2.48 -4.239180164e+00 -4.239180164e+00 2.50 -4.309502090e+00 -4.309502090e+00 2.52 -4.367943272e+00 -4.367943272e+00 2.54 -4.415423646e+00 -4.415423646e+00 2.56 -4.452798663e+00 -4.452798663e+00 2.58 -4.480867961e+00 -4.480867961e+00 2.60 -4.500372510e+00 -4.500372510e+00 2.62 -4.511998433e+00 -4.511998433e+00 2.64 -4.516380948e+00 -4.516380948e+00 2.66 -4.514108019e+00 -4.514108019e+00 2.68 -4.505723745e+00 -4.505723745e+00 2.70 -4.491731550e+00 -4.491731550e+00 2.72 -4.472597161e+00 -4.472597161e+00 2.74 -4.448751415e+00 -4.448751415e+00 2.76 -4.420592864e+00 -4.420592864e+00 2.78 -4.388490202e+00 -4.388490202e+00 2.80 -4.352784479e+00 -4.352784479e+00 2.82 -4.313791130e+00 -4.313791130e+00 2.84 -4.271801821e+00 -4.271801821e+00 2.86 -4.227086121e+00 -4.227086121e+00 2.88 -4.179893035e+00 -4.179893035e+00 2.90 -4.130452418e+00 -4.130452418e+00 2.92 -4.078976286e+00 -4.078976286e+00 2.94 -4.025660050e+00 -4.025660050e+00 2.96 -3.970683681e+00 -3.970683681e+00 2.98 -3.914212813e+00 -3.914212813e+00 3.00 -3.856399789e+00 -3.856399789e+00 3.02 -3.797383757e+00 -3.797383757e+00 3.04 -3.737281360e+00 -3.737281360e+00 3.06 -3.676203280e+00 -3.676203280e+00 3.08 -3.614309056e+00 -3.614309056e+00 3.10 -3.551667853e+00 -3.551667853e+00 3.12 -3.488370061e+00 -3.488370061e+00 3.14 -3.424499067e+00 -3.424499067e+00 3.16 -3.360131188e+00 -3.360131188e+00 3.18 -3.295336244e+00 -3.295336244e+00 3.20 -3.230178092e+00 -3.230178092e+00 3.22 -3.164715149e+00 -3.164715149e+00 3.24 -3.099000889e+00 -3.099000889e+00 3.26 -3.033084327e+00 -3.033084327e+00 3.28 -2.967010497e+00 -2.967010497e+00 3.30 -2.900820921e+00 -2.900820921e+00 3.32 -2.834554092e+00 -2.834554092e+00 3.34 -2.768245959e+00 -2.768245959e+00 3.36 -2.701930431e+00 -2.701930431e+00 3.38 -2.635639914e+00 -2.635639914e+00 3.40 -2.569405874e+00 -2.569405874e+00 3.42 -2.503259447e+00 -2.503259447e+00 3.44 -2.437232087e+00 -2.437232087e+00 3.46 -2.371356275e+00 -2.371356275e+00 3.48 -2.305666266e+00 -2.305666266e+00 3.50 -2.240198889e+00 -2.240198889e+00 3.52 -2.174994385e+00 -2.174994385e+00 3.54 -2.110097269e+00 -2.110097269e+00 3.56 -2.045557201e+00 -2.045557201e+00 3.58 -1.981429837e+00 -1.981429837e+00 3.60 -1.917777626e+00 -1.917777626e+00 3.62 -1.854670505e+00 -1.854670505e+00 3.64 -1.792186435e+00 -1.792186435e+00 3.66 -1.730411728e+00 -1.730411728e+00 3.68 -1.669441068e+00 -1.669441068e+00 3.70 -1.609377169e+00 -1.609377169e+00 3.72 -1.550329996e+00 -1.550329996e+00 3.74 -1.492415479e+00 -1.492415479e+00 3.76 -1.435753694e+00 -1.435753694e+00 3.78 -1.380466505e+00 -1.380466505e+00 3.80 -1.326674712e+00 -1.326674712e+00 3.82 -1.274494810e+00 -1.274494810e+00 3.84 -1.224035499e+00 -1.224035499e+00 3.86 -1.175394163e+00 -1.175394163e+00 3.88 -1.128653551e+00 -1.128653551e+00 3.90 -1.083878906e+00 -1.083878906e+00 3.92 -1.041115793e+00 -1.041115793e+00 3.94 -1.000388789e+00 -1.000388789e+00 3.96 -9.617011727e-01 -9.617011727e-01 3.98 -9.250356405e-01 -9.250356405e-01 4.00 -8.903559670e-01 -8.903559670e-01 4.02 -8.576094757e-01 -8.576094757e-01 4.04 -8.267300870e-01 -8.267300870e-01 4.06 -7.976416884e-01 -7.976416884e-01 4.08 -7.702615555e-01 -7.702615555e-01 4.10 -7.445035720e-01 -7.445035720e-01 4.12 -7.202810447e-01 -7.202810447e-01 4.14 -6.975089647e-01 -6.975089647e-01 4.16 -6.761056435e-01 -6.761056435e-01 4.18 -6.559937127e-01 -6.559937127e-01 4.20 -6.371005425e-01 -6.371005425e-01 4.22 -6.193581803e-01 -6.193581803e-01 4.24 -6.027029336e-01 -6.027029336e-01 4.26 -5.859992799e-01 -5.859992799e-01 4.28 -5.497182864e-01 -5.497182864e-01 4.30 -4.682540463e-01 -4.682540463e-01 4.32 -3.502722349e-01 -3.502722349e-01 4.34 -3.098783622e-01 -3.098783622e-01 4.36 -3.018596770e-01 -3.018596770e-01 4.38 -2.940190955e-01 -2.940190955e-01 4.40 -2.863532531e-01 -2.863532531e-01 4.42 -2.788590549e-01 -2.788590549e-01 4.44 -2.715335508e-01 -2.715335508e-01 4.46 -2.643738671e-01 -2.643738671e-01 4.48 -2.573771712e-01 -2.573771712e-01 4.50 -2.505406548e-01 -2.505406548e-01 4.52 -2.438615280e-01 -2.438615280e-01 4.54 -2.373370176e-01 -2.373370176e-01 4.56 -2.309643669e-01 -2.309643669e-01 4.58 -2.247408370e-01 -2.247408370e-01 4.60 -2.186637081e-01 -2.186637081e-01 4.62 -2.127302807e-01 -2.127302807e-01 4.64 -2.069378766e-01 -2.069378766e-01 4.66 -2.012838404e-01 -2.012838404e-01 4.68 -1.957655403e-01 -1.957655403e-01 4.70 -1.903803690e-01 -1.903803690e-01 4.72 -1.851257450e-01 -1.851257450e-01 4.74 -1.799991130e-01 -1.799991130e-01 4.76 -1.749979450e-01 -1.749979450e-01 4.78 -1.701197408e-01 -1.701197408e-01 4.80 -1.653620290e-01 -1.653620290e-01 4.82 -1.607223671e-01 -1.607223671e-01 4.84 -1.561983425e-01 -1.561983425e-01 4.86 -1.517875727e-01 -1.517875727e-01 4.88 -1.474877057e-01 -1.474877057e-01 4.90 -1.432964209e-01 -1.432964209e-01 4.92 -1.389279337e-01 -1.389279337e-01 4.94 -1.308328797e-01 -1.308328797e-01 4.96 -1.096890707e-01 -1.096890707e-01 4.98 -6.184917625e-02 -6.184917625e-02 5.00 -3.607822257e-24 -3.604852414e-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