# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = HfTa2Zr # 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 2022-05-24 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 1.061673205e+03 1.061673205e+03 1.00 1.002873196e+03 1.002873196e+03 1.02 9.471174488e+02 9.471174488e+02 1.04 8.942562403e+02 8.942562403e+02 1.06 8.441468947e+02 8.441468947e+02 1.08 7.966534632e+02 7.966534632e+02 1.10 7.516464190e+02 7.516464190e+02 1.12 7.090023652e+02 7.090023652e+02 1.14 6.686037563e+02 6.686037563e+02 1.16 6.303386313e+02 6.303386313e+02 1.18 5.941003583e+02 5.941003583e+02 1.20 5.597873918e+02 5.597873918e+02 1.22 5.273030385e+02 5.273030385e+02 1.24 4.965552358e+02 4.965552358e+02 1.26 4.674563386e+02 4.674563386e+02 1.28 4.399229154e+02 4.399229154e+02 1.30 4.138755550e+02 4.138755550e+02 1.32 3.892386802e+02 3.892386802e+02 1.34 3.659403704e+02 3.659403704e+02 1.36 3.439121925e+02 3.439121925e+02 1.38 3.230890386e+02 3.230890386e+02 1.40 3.034089716e+02 3.034089716e+02 1.42 2.848130772e+02 2.848130772e+02 1.44 2.672453232e+02 2.672453232e+02 1.46 2.506524242e+02 2.506524242e+02 1.48 2.349837134e+02 2.349837134e+02 1.50 2.201910192e+02 2.201910192e+02 1.52 2.062285483e+02 2.062285483e+02 1.54 1.930527736e+02 1.930527736e+02 1.56 1.806223265e+02 1.806223265e+02 1.58 1.688978961e+02 1.688978961e+02 1.60 1.578421303e+02 1.578421303e+02 1.62 1.474195438e+02 1.474195438e+02 1.64 1.375964288e+02 1.375964288e+02 1.66 1.283407702e+02 1.283407702e+02 1.68 1.196221651e+02 1.196221651e+02 1.70 1.114117450e+02 1.114117450e+02 1.72 1.036821027e+02 1.036821027e+02 1.74 9.640722182e+01 9.640722182e+01 1.76 8.956240970e+01 8.956240970e+01 1.78 8.312423372e+01 8.312423372e+01 1.80 7.707046026e+01 7.707046026e+01 1.82 7.137999646e+01 7.137999646e+01 1.84 6.603283477e+01 6.603283477e+01 1.86 6.101000016e+01 6.101000016e+01 1.88 5.629349957e+01 5.629349957e+01 1.90 5.186627390e+01 5.186627390e+01 1.92 4.771215219e+01 4.771215219e+01 1.94 4.381580787e+01 4.381580787e+01 1.96 4.016271718e+01 4.016271718e+01 1.98 3.673911936e+01 3.673911936e+01 2.00 3.353197890e+01 3.353197890e+01 2.02 3.052894961e+01 3.052894961e+01 2.04 2.771834026e+01 2.771834026e+01 2.06 2.508908188e+01 2.508908188e+01 2.08 2.263069660e+01 2.263069660e+01 2.10 2.033326799e+01 2.033326799e+01 2.12 1.818741280e+01 1.818741280e+01 2.14 1.618425405e+01 1.618425405e+01 2.16 1.431539538e+01 1.431539538e+01 2.18 1.257289673e+01 1.257289673e+01 2.20 1.094925103e+01 1.094925103e+01 2.22 9.437362161e+00 9.437362161e+00 2.24 8.030523916e+00 8.030523916e+00 2.26 6.722399953e+00 6.722399953e+00 2.28 5.507004765e+00 5.507004765e+00 2.30 4.378685582e+00 4.378685582e+00 2.32 3.332105092e+00 3.332105092e+00 2.34 2.362225083e+00 2.362225083e+00 2.36 1.464290839e+00 1.464290839e+00 2.38 6.338163000e-01 6.338163000e-01 2.40 -1.334288445e-01 -1.334288445e-01 2.42 -8.414293643e-01 -8.414293643e-01 2.44 -1.493941307e+00 -1.493941307e+00 2.46 -2.094505288e+00 -2.094505288e+00 2.48 -2.646457933e+00 -2.646457933e+00 2.50 -3.152942723e+00 -3.152942723e+00 2.52 -3.616920295e+00 -3.616920295e+00 2.54 -4.041178259e+00 -4.041178259e+00 2.56 -4.428340490e+00 -4.428340490e+00 2.58 -4.780875969e+00 -4.780875969e+00 2.60 -5.101107186e+00 -5.101107186e+00 2.62 -5.391218094e+00 -5.391218094e+00 2.64 -5.653261686e+00 -5.653261686e+00 2.66 -5.889167175e+00 -5.889167175e+00 2.68 -6.100742356e+00 -6.100742356e+00 2.70 -6.289672415e+00 -6.289672415e+00 2.72 -6.457538028e+00 -6.457538028e+00 2.74 -6.605823545e+00 -6.605823545e+00 2.76 -6.735922111e+00 -6.735922111e+00 2.78 -6.849137358e+00 -6.849137358e+00 2.80 -6.946689483e+00 -6.946689483e+00 2.82 -7.029722861e+00 -7.029722861e+00 2.84 -7.099310383e+00 -7.099310383e+00 2.86 -7.156457489e+00 -7.156457489e+00 2.88 -7.202105998e+00 -7.202105998e+00 2.90 -7.237137721e+00 -7.237137721e+00 2.92 -7.262377903e+00 -7.262377903e+00 2.94 -7.278598473e+00 -7.278598473e+00 2.96 -7.286521123e+00 -7.286521123e+00 2.98 -7.286813811e+00 -7.286813811e+00 3.00 -7.280065569e+00 -7.280065569e+00 3.02 -7.266842304e+00 -7.266842304e+00 3.04 -7.247680069e+00 -7.247680069e+00 3.06 -7.223079842e+00 -7.223079842e+00 3.08 -7.193509572e+00 -7.193509572e+00 3.10 -7.159406106e+00 -7.159406106e+00 3.12 -7.121177013e+00 -7.121177013e+00 3.14 -7.079202308e+00 -7.079202308e+00 3.16 -7.033836093e+00 -7.033836093e+00 3.18 -6.985408096e+00 -6.985408096e+00 3.20 -6.934225134e+00 -6.934225134e+00 3.22 -6.880572500e+00 -6.880572500e+00 3.24 -6.824715267e+00 -6.824715267e+00 3.26 -6.766899523e+00 -6.766899523e+00 3.28 -6.707353539e+00 -6.707353539e+00 3.30 -6.646288872e+00 -6.646288872e+00 3.32 -6.583901407e+00 -6.583901407e+00 3.34 -6.520372337e+00 -6.520372337e+00 3.36 -6.455869097e+00 -6.455869097e+00 3.38 -6.390546234e+00 -6.390546234e+00 3.40 -6.324546236e+00 -6.324546236e+00 3.42 -6.258000311e+00 -6.258000311e+00 3.44 -6.191029120e+00 -6.191029120e+00 3.46 -6.123743471e+00 -6.123743471e+00 3.48 -6.056244971e+00 -6.056244971e+00 3.50 -5.988626639e+00 -5.988626639e+00 3.52 -5.920973484e+00 -5.920973484e+00 3.54 -5.853363054e+00 -5.853363054e+00 3.56 -5.785865940e+00 -5.785865940e+00 3.58 -5.718546264e+00 -5.718546264e+00 3.60 -5.651462131e+00 -5.651462131e+00 3.62 -5.584666053e+00 -5.584666053e+00 3.64 -5.518205346e+00 -5.518205346e+00 3.66 -5.452122512e+00 -5.452122512e+00 3.68 -5.386455587e+00 -5.386455587e+00 3.70 -5.321238469e+00 -5.321238469e+00 3.72 -5.256501235e+00 -5.256501235e+00 3.74 -5.192270423e+00 -5.192270423e+00 3.76 -5.128569311e+00 -5.128569311e+00 3.78 -5.065418167e+00 -5.065418167e+00 3.80 -5.002834490e+00 -5.002834490e+00 3.82 -4.940833231e+00 -4.940833231e+00 3.84 -4.879427003e+00 -4.879427003e+00 3.86 -4.818626273e+00 -4.818626273e+00 3.88 -4.758439546e+00 -4.758439546e+00 3.90 -4.698873535e+00 -4.698873535e+00 3.92 -4.639933315e+00 -4.639933315e+00 3.94 -4.581622473e+00 -4.581622473e+00 3.96 -4.523943246e+00 -4.523943246e+00 3.98 -4.466896646e+00 -4.466896646e+00 4.00 -4.410482579e+00 -4.410482579e+00 4.02 -4.354699954e+00 -4.354699954e+00 4.04 -4.299546788e+00 -4.299546788e+00 4.06 -4.245020297e+00 -4.245020297e+00 4.08 -4.191116986e+00 -4.191116986e+00 4.10 -4.137832726e+00 -4.137832726e+00 4.12 -4.085162836e+00 -4.085162836e+00 4.14 -4.033102142e+00 -4.033102142e+00 4.16 -3.981645051e+00 -3.981645051e+00 4.18 -3.930785599e+00 -3.930785599e+00 4.20 -3.880517515e+00 -3.880517515e+00 4.22 -3.830834261e+00 -3.830834261e+00 4.24 -3.781729083e+00 -3.781729083e+00 4.26 -3.732426842e+00 -3.732426842e+00 4.28 -3.667364412e+00 -3.667364412e+00 4.30 -3.539205609e+00 -3.539205609e+00 4.32 -3.304427618e+00 -3.304427618e+00 4.34 -3.198399945e+00 -3.198399945e+00 4.36 -3.162197177e+00 -3.162197177e+00 4.38 -3.126325323e+00 -3.126325323e+00 4.40 -3.090778268e+00 -3.090778268e+00 4.42 -3.055550101e+00 -3.055550101e+00 4.44 -3.020635111e+00 -3.020635111e+00 4.46 -2.986027796e+00 -2.986027796e+00 4.48 -2.951722863e+00 -2.951722863e+00 4.50 -2.917715232e+00 -2.917715232e+00 4.52 -2.884000030e+00 -2.884000030e+00 4.54 -2.850572597e+00 -2.850572597e+00 4.56 -2.817428481e+00 -2.817428481e+00 4.58 -2.784563435e+00 -2.784563435e+00 4.60 -2.751973415e+00 -2.751973415e+00 4.62 -2.719654579e+00 -2.719654579e+00 4.64 -2.687603279e+00 -2.687603279e+00 4.66 -2.655816059e+00 -2.655816059e+00 4.68 -2.624289650e+00 -2.624289650e+00 4.70 -2.593020962e+00 -2.593020962e+00 4.72 -2.562007084e+00 -2.562007084e+00 4.74 -2.531245275e+00 -2.531245275e+00 4.76 -2.500732957e+00 -2.500732957e+00 4.78 -2.470467712e+00 -2.470467712e+00 4.80 -2.440447275e+00 -2.440447275e+00 4.82 -2.410669525e+00 -2.410669525e+00 4.84 -2.381132483e+00 -2.381132483e+00 4.86 -2.351834305e+00 -2.351834305e+00 4.88 -2.322773271e+00 -2.322773271e+00 4.90 -2.293947786e+00 -2.293947786e+00 4.92 -2.260128229e+00 -2.260128229e+00 4.94 -2.154509678e+00 -2.154509678e+00 4.96 -1.801907030e+00 -1.801907030e+00 4.98 -9.809965168e-01 -9.809965168e-01 5.00 -8.218832748e-22 -8.245582610e-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 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