# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--LAMMPS--ipr1 # composition = CoCrMn2 # 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 4.088518398e+02 4.088518398e+02 0.94 3.820459392e+02 3.820459392e+02 0.96 3.568841338e+02 3.568841338e+02 0.98 3.332698964e+02 3.332698964e+02 1.00 3.111121718e+02 3.111121718e+02 1.02 2.903250766e+02 2.903250766e+02 1.04 2.708276146e+02 2.708276146e+02 1.06 2.525434075e+02 2.525434075e+02 1.08 2.354004398e+02 2.354004398e+02 1.10 2.193308176e+02 2.193308176e+02 1.12 2.042705403e+02 2.042705403e+02 1.14 1.901592848e+02 1.901592848e+02 1.16 1.769402007e+02 1.769402007e+02 1.18 1.645597167e+02 1.645597167e+02 1.20 1.529673579e+02 1.529673579e+02 1.22 1.421155726e+02 1.421155726e+02 1.24 1.319595684e+02 1.319595684e+02 1.26 1.224571576e+02 1.224571576e+02 1.28 1.135686105e+02 1.135686105e+02 1.30 1.052565165e+02 1.052565165e+02 1.32 9.748565400e+01 9.748565400e+01 1.34 9.022286581e+01 9.022286581e+01 1.36 8.343694276e+01 8.343694276e+01 1.38 7.709851295e+01 7.709851295e+01 1.40 7.117993732e+01 7.117993732e+01 1.42 6.565521088e+01 6.565521088e+01 1.44 6.049986922e+01 6.049986922e+01 1.46 5.569090067e+01 5.569090067e+01 1.48 5.120666318e+01 5.120666318e+01 1.50 4.702680571e+01 4.702680571e+01 1.52 4.313219394e+01 4.313219394e+01 1.54 3.950484017e+01 3.950484017e+01 1.56 3.612783705e+01 3.612783705e+01 1.58 3.298529511e+01 3.298529511e+01 1.60 3.006228373e+01 3.006228373e+01 1.62 2.734477543e+01 2.734477543e+01 1.64 2.481959337e+01 2.481959337e+01 1.66 2.247436204e+01 2.247436204e+01 1.68 2.029746002e+01 2.029746002e+01 1.70 1.827797575e+01 1.827797575e+01 1.72 1.640566594e+01 1.640566594e+01 1.74 1.467091622e+01 1.467091622e+01 1.76 1.306470412e+01 1.306470412e+01 1.78 1.157856411e+01 1.157856411e+01 1.80 1.020455468e+01 1.020455468e+01 1.82 8.935227240e+00 8.935227240e+00 1.84 7.763596830e+00 7.763596830e+00 1.86 6.683114535e+00 6.683114535e+00 1.88 5.687641441e+00 5.687641441e+00 1.90 4.771423879e+00 4.771423879e+00 1.92 3.929070350e+00 3.929070350e+00 1.94 3.155530054e+00 3.155530054e+00 1.96 2.446072378e+00 2.446072378e+00 1.98 1.796267563e+00 1.796267563e+00 2.00 1.201968488e+00 1.201968488e+00 2.02 6.592935288e-01 6.592935288e-01 2.04 1.646104049e-01 1.646104049e-01 2.06 -2.854790179e-01 -2.854790179e-01 2.08 -6.941530368e-01 -6.941530368e-01 2.10 -1.064383581e+00 -1.064383581e+00 2.12 -1.398948591e+00 -1.398948591e+00 2.14 -1.700428930e+00 -1.700428930e+00 2.16 -1.971216055e+00 -1.971216055e+00 2.18 -2.213553012e+00 -2.213553012e+00 2.20 -2.429564273e+00 -2.429564273e+00 2.22 -2.621239885e+00 -2.621239885e+00 2.24 -2.790435899e+00 -2.790435899e+00 2.26 -2.938882854e+00 -2.938882854e+00 2.28 -3.068193741e+00 -3.068193741e+00 2.30 -3.179871472e+00 -3.179871472e+00 2.32 -3.275315906e+00 -3.275315906e+00 2.34 -3.355830433e+00 -3.355830433e+00 2.36 -3.422628160e+00 -3.422628160e+00 2.38 -3.476837716e+00 -3.476837716e+00 2.40 -3.519508699e+00 -3.519508699e+00 2.42 -3.551616783e+00 -3.551616783e+00 2.44 -3.574068518e+00 -3.574068518e+00 2.46 -3.587705820e+00 -3.587705820e+00 2.48 -3.593310195e+00 -3.593310195e+00 2.50 -3.591606687e+00 -3.591606687e+00 2.52 -3.583267262e+00 -3.583267262e+00 2.54 -3.568900497e+00 -3.568900497e+00 2.56 -3.549052678e+00 -3.549052678e+00 2.58 -3.524231342e+00 -3.524231342e+00 2.60 -3.494909076e+00 -3.494909076e+00 2.62 -3.461525612e+00 -3.461525612e+00 2.64 -3.424489803e+00 -3.424489803e+00 2.66 -3.384181489e+00 -3.384181489e+00 2.68 -3.340953248e+00 -3.340953248e+00 2.70 -3.295132060e+00 -3.295132060e+00 2.72 -3.247020867e+00 -3.247020867e+00 2.74 -3.196900044e+00 -3.196900044e+00 2.76 -3.145028785e+00 -3.145028785e+00 2.78 -3.091646413e+00 -3.091646413e+00 2.80 -3.036973610e+00 -3.036973610e+00 2.82 -2.981213571e+00 -2.981213571e+00 2.84 -2.924553097e+00 -2.924553097e+00 2.86 -2.867163620e+00 -2.867163620e+00 2.88 -2.809202167e+00 -2.809202167e+00 2.90 -2.750812266e+00 -2.750812266e+00 2.92 -2.692124801e+00 -2.692124801e+00 2.94 -2.633258807e+00 -2.633258807e+00 2.96 -2.574322234e+00 -2.574322234e+00 2.98 -2.515412645e+00 -2.515412645e+00 3.00 -2.456617890e+00 -2.456617890e+00 3.02 -2.398016730e+00 -2.398016730e+00 3.04 -2.339679431e+00 -2.339679431e+00 3.06 -2.281668325e+00 -2.281668325e+00 3.08 -2.224038337e+00 -2.224038337e+00 3.10 -2.166837496e+00 -2.166837496e+00 3.12 -2.110107412e+00 -2.110107412e+00 3.14 -2.053883750e+00 -2.053883750e+00 3.16 -1.998196679e+00 -1.998196679e+00 3.18 -1.943071317e+00 -1.943071317e+00 3.20 -1.888528180e+00 -1.888528180e+00 3.22 -1.834583628e+00 -1.834583628e+00 3.24 -1.781250323e+00 -1.781250323e+00 3.26 -1.728537711e+00 -1.728537711e+00 3.28 -1.676452521e+00 -1.676452521e+00 3.30 -1.624999308e+00 -1.624999308e+00 3.32 -1.574181034e+00 -1.574181034e+00 3.34 -1.523999694e+00 -1.523999694e+00 3.36 -1.474457007e+00 -1.474457007e+00 3.38 -1.425555158e+00 -1.425555158e+00 3.40 -1.377297603e+00 -1.377297603e+00 3.42 -1.329689925e+00 -1.329689925e+00 3.44 -1.282740736e+00 -1.282740736e+00 3.46 -1.236462593e+00 -1.236462593e+00 3.48 -1.190872900e+00 -1.190872900e+00 3.50 -1.145994762e+00 -1.145994762e+00 3.52 -1.101857709e+00 -1.101857709e+00 3.54 -1.058498250e+00 -1.058498250e+00 3.56 -1.015960146e+00 -1.015960146e+00 3.58 -9.742943512e-01 -9.742943512e-01 3.60 -9.335585147e-01 -9.335585147e-01 3.62 -8.938159996e-01 -8.938159996e-01 3.64 -8.551343727e-01 -8.551343727e-01 3.66 -8.175833714e-01 -8.175833714e-01 3.68 -7.812324021e-01 -7.812324021e-01 3.70 -7.461476804e-01 -7.461476804e-01 3.72 -7.123891788e-01 -7.123891788e-01 3.74 -6.800075897e-01 -6.800075897e-01 3.76 -6.490415408e-01 -6.490415408e-01 3.78 -6.195152941e-01 -6.195152941e-01 3.80 -5.914371351e-01 -5.914371351e-01 3.82 -5.647757900e-01 -5.647757900e-01 3.84 -5.376591018e-01 -5.376591018e-01 3.86 -5.029531564e-01 -5.029531564e-01 3.88 -4.582593414e-01 -4.582593414e-01 3.90 -4.260554244e-01 -4.260554244e-01 3.92 -4.104389778e-01 -4.104389778e-01 3.94 -3.954128499e-01 -3.954128499e-01 3.96 -3.809354745e-01 -3.809354745e-01 3.98 -3.669716476e-01 -3.669716476e-01 4.00 -3.534917181e-01 -3.534917181e-01 4.02 -3.404707174e-01 -3.404707174e-01 4.04 -3.278875022e-01 -3.278875022e-01 4.06 -3.157239638e-01 -3.157239638e-01 4.08 -3.039643358e-01 -3.039643358e-01 4.10 -2.925946187e-01 -2.925946187e-01 4.12 -2.816021211e-01 -2.816021211e-01 4.14 -2.709751093e-01 -2.709751093e-01 4.16 -2.607025514e-01 -2.607025514e-01 4.18 -2.507739361e-01 -2.507739361e-01 4.20 -2.411791517e-01 -2.411791517e-01 4.22 -2.319084069e-01 -2.319084069e-01 4.24 -2.229521815e-01 -2.229521815e-01 4.26 -2.143011968e-01 -2.143011968e-01 4.28 -2.059463983e-01 -2.059463983e-01 4.30 -1.978789459e-01 -1.978789459e-01 4.32 -1.900902083e-01 -1.900902083e-01 4.34 -1.825717587e-01 -1.825717587e-01 4.36 -1.753153725e-01 -1.753153725e-01 4.38 -1.683130251e-01 -1.683130251e-01 4.40 -1.615568894e-01 -1.615568894e-01 4.42 -1.546826186e-01 -1.546826186e-01 4.44 -1.433070321e-01 -1.433070321e-01 4.46 -1.166580905e-01 -1.166580905e-01 4.48 -6.214665550e-02 -6.214665550e-02 4.50 -1.109827138e-22 -1.109340807e-22 4.52 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 0.000000000e+00 4.56 0.000000000e+00 0.000000000e+00 4.58 0.000000000e+00 0.000000000e+00 4.60 0.000000000e+00 0.000000000e+00 4.62 0.000000000e+00 0.000000000e+00 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